Gaussian 16 GINC-VELLON APULGAR Optimization fenaminstrobin CONF85 octanol EM64L-G16RevC.01 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 113 113 780 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C21H21Cl2N3O3)] C1[X(C21H21Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 413.1489999999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4901,-2.4408,-.0388;-3.9204,2.9017,.7402;2.0594,1.3433,1.0533;3.0728,-2.1,1.3874;2.1692,.2087,-2.4457;2.2576,-1.8219,.3539;.5788,-1.147,-1.5934;.8087,1.4474,.5353;4.1771,1.0793,-.043;4.0149,-.2723,-.3653;3.0162,1.9936,.2335;5.4615,1.6118,-.0111;5.1346,-1.0528,-.641;2.6862,-.9264,-.4387;6.5714,.8352,-.3068;6.4077,-.5046,-.622;1.7801,-.5693,-1.5837;-3.7757,.2226,.295;-.081,.7834,1.1696;-2.4628,.1688,.9521;-1.4018,.8737,.5553;-4.3643,-.9512,-.1856;-4.5206,1.3947,.1353;.1237,-.0509,2.3912;-5.6052,-.9747,-.7962;-5.7673,1.3997,-.471;-6.3046,.2124,-.9373;-.41,-.8597,-2.602;2.5443,-3.1694,2.157;2.5461,2.3068,-.7017;3.3677,2.8973,.7396;5.5937,2.6549,.2512;5.0079,-2.0985,-.8928;7.5601,1.2748,-.2806;7.2656,-1.124,-.8484;-2.3801,-.5237,1.7832;-1.4719,1.5357,-.3006;.3322,-1.7536,-.8275;-.171,-1.0835,2.1974;-.5084,.3135,3.2031;1.1516,-.0532,2.7409;-6.0194,-1.9043,-1.1615;-6.3175,2.325,-.5728;-7.277,.2121,-1.4109;-1.3396,-1.3459,-2.3176;-.1139,-1.2368,-3.5826;-.5978,.2113,-2.6893;2.5137,-4.0985,1.5838;3.2196,-3.2952,3.0009;1.5437,-2.943,2.5304; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3609709/Gau-40462.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3609709/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fenaminstrobin/octanol #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 fenaminstrobin CONF85 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 3 4 4 5 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 18 18 18 19 19 20 20 21 22 23 24 24 24 25 25 26 26 27 28 28 28 29 29 29 22 23 8 11 6 29 17 14 17 28 38 19 10 11 12 13 14 30 31 15 32 16 33 17 16 34 35 20 22 23 21 24 21 36 37 25 26 39 40 41 27 42 27 43 44 45 46 47 48 49 50 1.7334 1.7312 1.3577 1.4179 1.3453 1.4196 1.2246 1.2704 1.3331 1.4414 1.0076 1.2787 1.3989 1.5034 1.3907 1.3925 1.4827 1.0926 1.0938 1.3865 1.0837 1.3862 1.0831 1.5031 1.386 1.0823 1.0821 1.4692 1.3983 1.3979 1.4595 1.4934 1.3342 1.085 1.0844 1.3832 1.3864 1.0912 1.0915 1.0858 1.3851 1.0813 1.3841 1.0813 1.0816 1.087 1.0915 1.0908 1.0921 1.0882 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 4 17 17 28 3 10 10 11 9 9 13 3 3 3 9 9 30 9 9 15 10 10 16 6 6 10 12 12 16 13 13 15 5 5 7 20 20 22 8 8 21 18 18 21 19 19 20 1 1 18 2 2 18 19 19 19 39 39 40 22 22 27 23 23 27 25 25 26 7 7 7 45 45 46 4 4 4 48 48 49 3 4 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 11 29 14 28 38 38 19 11 12 12 13 14 14 9 30 31 30 31 31 15 32 32 16 33 33 10 17 17 16 34 34 15 35 35 7 14 14 22 23 23 21 24 24 21 36 36 20 37 37 18 25 25 18 26 26 39 40 41 40 41 41 27 42 42 27 43 43 26 44 44 45 46 47 46 47 47 48 49 50 49 50 50 111.46 110.2789 114.8692 122.4718 118.4153 118.9513 114.3249 122.7089 118.837 118.431 119.5952 122.7881 117.6154 110.3988 109.635 109.1671 110.4354 109.8414 107.3012 121.3282 119.1243 119.5474 120.9379 119.545 119.5062 125.6216 116.0588 118.2328 119.6937 119.9071 120.3963 119.5948 119.9241 120.4805 123.812 119.7093 116.4768 119.9455 123.9147 116.1229 112.877 126.9087 120.1954 123.9389 115.7246 120.2966 124.1778 115.3794 120.3904 118.6844 118.3732 122.9319 120.3449 117.4801 122.153 110.2674 110.0341 113.225 106.9549 108.1103 108.0231 118.9084 120.4939 120.5969 119.5595 120.1211 120.3183 120.3226 119.8904 119.7867 108.3223 111.9448 111.7038 108.2121 108.2334 108.3026 111.5159 106.0499 111.7417 109.0273 109.2897 109.1176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 11 8 8 8 29 6 6 6 4 4 28 28 38 38 17 17 17 38 38 38 3 3 11 11 12 12 10 10 10 12 12 12 10 10 11 11 9 9 14 14 9 9 13 13 9 9 32 32 10 10 33 33 6 6 10 10 12 12 34 34 22 22 23 23 20 20 23 23 20 20 22 22 8 8 24 24 8 8 8 21 21 21 18 18 36 36 1 1 18 18 2 2 18 18 22 22 42 42 23 23 43 43 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 8 11 11 11 6 29 29 29 14 14 17 17 17 17 28 28 28 28 28 28 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 19 9 30 31 14 48 49 50 10 17 5 14 5 14 45 46 47 45 46 47 21 24 13 14 13 14 3 30 31 3 30 31 15 32 15 32 16 33 16 33 6 17 6 17 16 34 16 34 15 35 15 35 5 7 5 7 13 35 13 35 21 36 21 36 1 25 1 25 2 26 2 26 20 37 20 37 39 40 41 39 40 41 19 37 19 37 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 44 174.3037 -129.9641 -8.0813 109.196 -176.1535 64.8168 -176.6239 -57.8328 4.9741 -178.4882 -2.8612 177.6466 -178.1902 2.3176 -172.4282 68.3385 -53.3139 2.8768 -116.3565 121.9911 -177.6612 0.7433 178.4556 -1.1177 0.2291 -179.3442 43.0307 -78.3784 163.4673 -138.7359 99.8549 -18.2993 0.7846 -179.1778 -177.5185 2.5191 -1.0606 -179.8541 178.5346 -0.259 -112.4556 71.0748 67.9632 -108.5064 -0.9747 179.6381 178.9876 -0.3997 0.877 -179.3938 179.671 -0.5998 -174.3544 5.1599 2.4515 -178.0343 0.1372 -179.5904 179.5214 -0.2063 123.548 -54.1555 -58.0129 124.2836 -2.1581 179.0385 179.2846 0.4811 -0.6246 -178.8754 177.8691 -0.3817 173.2284 -4.14 -5.2956 177.336 -120.7275 121.5275 0.5404 57.5717 -60.1733 178.8396 -177.3726 -0.129 0.2312 177.4747 -179.0499 0.6462 -0.2428 179.4532 -178.2473 1.3829 0.0512 179.6814 -0.1171 -179.9095 -179.8129 0.3948 0.2095 -179.9979 -179.4199 0.3727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 809 A 780 A 1246 809 3101.8326135560 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= 780 RedAO= T EigKep= 1.28D-06 NBF= 780 NBsUse= 774 1.00D-06 EigRej= 9.14D-07 NBFU= 774 Berny optimization. local minimum Step number 63 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00165 0.00375 0.00479 0.00684 0.00838 0.01000 0.01046 0.01355 0.01503 0.01592 0.01690 0.01766 0.01862 0.02029 0.02080 0.02137 0.02175 0.02225 0.02238 0.02246 0.02267 0.02269 0.02273 0.02280 0.02288 0.02293 0.02298 0.02325 0.02363 0.02463 0.02648 0.03161 0.03231 0.03983 0.04531 0.04828 0.06218 0.06979 0.07176 0.07260 0.07532 0.07620 0.09818 0.10285 0.10843 0.11175 0.11876 0.14645 0.15079 0.15413 0.15635 0.15784 0.15872 0.15917 0.15957 0.15990 0.15998 0.16001 0.16003 0.16007 0.16018 0.16023 0.16095 0.16232 0.16327 0.16483 0.16973 0.18225 0.19893 0.21852 0.22039 0.22118 0.22316 0.22792 0.22967 0.23632 0.23989 0.24406 0.24585 0.24849 0.25098 0.25568 0.25573 0.26654 0.27056 0.28580 0.29149 0.30306 0.31787 0.32387 0.32721 0.32786 0.33946 0.34413 0.34453 0.34511 0.34585 0.34618 0.34660 0.34732 0.34923 0.35030 0.35200 0.35334 0.35471 0.35540 0.35627 0.35638 0.35710 0.35758 0.35799 0.35819 0.35841 0.36259 0.36468 0.37442 0.37757 0.38757 0.39794 0.41795 0.42958 0.43688 0.44646 0.44959 0.45117 0.46078 0.47064 0.47273 0.47476 0.47973 0.48072 0.48382 0.49662 0.51170 0.56356 0.56601 0.58940 0.62542 0.77419 0.87550 0.92999 0.94232 1.25109 -2.02414633e-05 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 D101 D102 3.34134 3.33739 2.63552 2.73058 2.60517 2.71570 2.33625 2.42133 2.53540 2.74767 1.90911 2.43901 2.65937 2.85278 2.64104 2.64306 2.81666 2.06271 2.06396 2.63336 2.05063 2.63145 2.04867 2.86295 2.63161 2.04923 2.04895 2.78707 2.65980 2.65857 2.76146 2.83328 2.53179 2.04980 2.05008 2.62336 2.62920 2.06180 2.06971 2.05505 2.62965 2.04554 2.62782 2.04544 2.04753 2.05870 2.06455 2.06730 2.06605 2.05995 2.06427 1.92770 1.91966 1.99251 2.13046 2.05853 2.07930 1.98296 2.13834 2.07166 2.07302 2.08960 2.14510 2.04847 1.93304 1.88889 1.88088 1.93506 1.92503 1.89953 2.11784 2.07643 2.08892 2.10959 2.07984 2.09372 2.18560 2.01962 2.07703 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0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 3.34134 3.33739 2.63551 2.73056 2.60517 2.71572 2.33625 2.42133 2.53541 2.74767 1.90910 2.43901 2.65937 2.85277 2.64104 2.64306 2.81667 2.06271 2.06397 2.63335 2.05063 2.63145 2.04867 2.86297 2.63161 2.04923 2.04895 2.78705 2.65979 2.65859 2.76146 2.83329 2.53179 2.04980 2.05007 2.62336 2.62919 2.06181 2.06970 2.05505 2.62965 2.04554 2.62782 2.04544 2.04753 2.05870 2.06455 2.06730 2.06605 2.05995 2.06427 1.92771 1.91969 1.99252 2.13046 2.05853 2.07931 1.98300 2.13831 2.07167 2.07304 2.08960 2.14509 2.04847 1.93302 1.88890 1.88090 1.93506 1.92504 1.89952 2.11784 2.07642 2.08893 2.10959 2.07984 2.09373 2.18558 2.01965 2.07703 2.08962 2.09275 2.10077 2.08784 2.09219 2.10313 2.15447 2.09216 2.03654 2.09366 2.17462 2.01490 1.96286 2.19269 2.12690 2.15624 2.01806 2.10589 2.18493 2.00405 2.09164 2.07551 2.05481 2.15251 2.10185 2.04148 2.13938 1.93015 1.91256 1.94543 1.87613 1.90145 1.89649 2.07495 2.09843 2.10978 2.08602 2.09220 2.10494 2.09858 2.09241 2.09219 1.89290 1.93338 1.93824 1.90250 1.90434 1.89205 1.92855 1.83472 1.93321 1.92020 1.92495 1.92044 2.88957 -2.14738 -0.02283 2.02871 -3.08836 1.10386 -3.10833 -1.03465 0.07559 -3.11288 -0.09070 3.05671 -3.04600 0.10141 -3.14129 1.05467 -1.04887 -0.18813 -2.27536 1.90429 -3.07928 0.02144 3.12128 -0.02674 -0.00057 3.13459 0.90825 -1.18896 2.98895 -2.25310 1.93288 -0.17240 0.01588 -3.12626 -3.10672 0.03432 -0.01510 3.13509 3.13257 -0.00042 -1.97345 1.21644 1.16186 -1.93144 -0.01557 3.13562 3.12658 -0.00541 0.01556 -3.13280 -3.13470 0.00013 -3.02363 0.11237 0.07417 -3.07301 -0.00030 -3.13508 3.13165 -0.00313 2.16196 -0.89675 -0.98214 2.24233 -0.02379 -3.13626 3.12009 0.00762 -0.03940 3.13639 3.09979 -0.00761 2.94725 -0.11697 -0.15524 3.06373 -2.40040 1.81763 -0.28231 0.69673 -1.36843 2.81482 -3.03065 0.02997 0.02406 3.08468 -3.11535 0.01852 -0.00256 3.13131 -3.10589 0.02769 0.00262 3.13619 -0.00298 3.14155 -3.13680 0.00774 0.00295 -3.14159 -3.13056 0.00808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000048 0.001761 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.054305e-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 3 3 4 4 5 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 18 18 18 19 19 20 20 21 22 23 24 24 24 25 25 26 26 27 28 28 28 29 29 29 22 23 8 11 6 29 17 14 17 28 38 19 10 11 12 13 14 30 31 15 32 16 33 17 16 34 35 20 22 23 21 24 21 36 37 25 26 39 40 41 27 42 27 43 44 45 46 47 48 49 50 1.7682 1.7661 1.3947 1.445 1.3786 1.4371 1.2363 1.2813 1.3417 1.454 1.0103 1.2907 1.4073 1.5096 1.3976 1.3986 1.4905 1.0915 1.0922 1.3935 1.0851 1.3925 1.0841 1.515 1.3926 1.0844 1.0843 1.4749 1.4075 1.4069 1.4613 1.4993 1.3398 1.0847 1.0849 1.3882 1.3913 1.0911 1.0952 1.0875 1.3916 1.0825 1.3906 1.0824 1.0835 1.0894 1.0925 1.094 1.0933 1.0901 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 6 4 17 17 28 3 10 10 11 9 9 13 3 3 3 9 9 30 9 9 15 10 10 16 6 6 10 12 12 16 13 13 15 5 5 7 20 20 22 8 8 21 18 18 21 19 19 20 1 1 18 2 2 18 19 19 19 39 39 40 22 22 27 23 23 27 25 25 26 7 7 7 45 45 46 4 4 4 48 48 49 3 4 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 11 29 14 28 38 38 19 11 12 12 13 14 14 9 30 31 30 31 31 15 32 32 16 33 33 10 17 17 16 34 34 15 35 35 7 14 14 22 23 23 21 24 24 21 36 36 20 37 37 18 25 25 18 26 26 39 40 41 40 41 41 27 42 42 27 43 43 26 44 44 45 46 47 46 47 47 48 49 50 49 50 50 110.4493 109.9887 114.1627 122.0666 117.9454 119.1353 113.6152 122.5176 118.6977 118.7753 119.7255 122.905 117.3685 110.7552 108.2254 107.7666 110.871 110.2963 108.8352 121.3433 118.9706 119.6861 120.8707 119.166 119.9614 125.2258 115.716 119.0053 119.7266 119.9057 120.3654 119.6243 119.8735 120.501 123.4427 119.8723 116.6842 119.958 124.5963 115.4456 112.4633 125.6294 121.8652 123.5429 115.6259 120.6591 125.189 114.8228 119.8415 118.9188 117.7315 123.3297 120.4266 116.9685 122.5776 110.5922 109.5813 111.4636 107.4943 108.9458 108.6595 118.8857 120.2314 120.8814 119.5201 119.874 120.6042 120.2396 119.8863 119.8739 108.4555 110.7743 111.0525 109.0056 109.1105 108.4066 110.4983 105.121 110.7642 110.0194 110.2918 110.0328 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 11 8 8 8 29 6 6 6 4 4 28 28 38 38 17 17 17 38 38 38 3 3 11 11 12 12 10 10 10 12 12 12 10 10 11 11 9 9 14 14 9 9 13 13 9 9 32 32 10 10 33 33 6 6 10 10 12 12 34 34 22 22 23 23 20 20 23 23 20 20 22 22 8 8 24 24 8 8 8 21 21 21 18 18 36 36 1 1 18 18 2 2 18 18 22 22 42 42 23 23 43 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 8 11 11 11 6 29 29 29 14 14 17 17 17 17 28 28 28 28 28 28 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 19 9 30 31 14 48 49 50 10 17 5 14 5 14 45 46 47 45 46 47 21 24 13 14 13 14 3 30 31 3 30 31 15 32 15 32 16 33 16 33 6 17 6 17 16 34 16 34 15 35 15 35 5 7 5 7 13 35 13 35 21 36 21 36 1 25 1 25 2 26 2 26 20 37 20 37 39 40 41 39 40 41 19 37 19 37 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 165.5549 -123.0299 -1.3013 116.2427 -176.9566 63.241 -178.0993 -59.2868 4.3304 -178.3543 -5.1949 175.1361 -174.524 5.807 -179.9886 60.4212 -60.102 -10.7822 -130.3724 109.1044 -176.4329 1.2299 178.8367 -1.5311 -0.0325 179.5997 52.0417 -68.1201 171.2558 -129.09 110.7483 -9.8758 0.9099 -179.1218 -178.0023 1.966 -0.8653 179.6274 179.4824 -0.0249 -113.0708 69.6949 66.5696 -110.6647 -0.892 179.6577 179.1399 -0.3104 0.8915 -179.4962 -179.605 0.0073 -173.2434 6.4381 4.2491 -176.0694 -0.0169 -179.6267 179.4308 -0.179 123.8674 -51.3835 -56.2765 128.4725 -1.3637 -179.695 178.7675 0.4362 -2.2568 179.7026 177.6051 -0.4355 168.8601 -6.7058 -8.9033 175.5309 -137.5812 104.0926 -16.2219 39.8756 -78.4506 161.2349 -173.6434 1.7165 1.3783 176.7382 -178.4963 1.0612 -0.1465 179.411 -177.9546 1.5862 0.1497 179.6905 -0.1707 179.998 -179.7253 0.4435 0.1691 -179.9996 -179.3683 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 1 Grimme-D3 -0.0621736784 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 0 413.1489999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4901,-2.4408,-.0388;-3.9204,2.9017,.7402;2.0594,1.3433,1.0533;3.0728,-2.1,1.3874;2.1691,.2087,-2.4457;2.2576,-1.8219,.3539;.5788,-1.147,-1.5934;.8087,1.4474,.5353;4.1771,1.0793,-.043;4.0149,-.2723,-.3653;3.0162,1.9936,.2335;5.4615,1.6118,-.0111;5.1346,-1.0528,-.641;2.6862,-.9264,-.4387;6.5714,.8352,-.3067;6.4077,-.5046,-.622;1.7802,-.5693,-1.5837;-3.7757,.2226,.295;-.081,.7834,1.1696;-2.4628,.1688,.9521;-1.4018,.8737,.5553;-4.3643,-.9512,-.1856;-4.5206,1.3947,.1353;.1237,-.0509,2.3912;-5.6052,-.9747,-.7962;-5.7673,1.3997,-.471;-6.3046,.2124,-.9373;-.41,-.8597,-2.602;2.5443,-3.1694,2.157;2.5461,2.3068,-.7017;3.3677,2.8973,.7396;5.5936,2.6549,.2512;5.0079,-2.0985,-.8928;7.5601,1.2748,-.2806;7.2657,-1.124,-.8484;-2.3801,-.5237,1.7832;-1.4719,1.5357,-.3006;.3322,-1.7536,-.8275;-.171,-1.0835,2.1974;-.5084,.3135,3.2031;1.1516,-.0532,2.7409;-6.0194,-1.9043,-1.1615;-6.3175,2.325,-.5728;-7.277,.2121,-1.4109;-1.3396,-1.3459,-2.3176;-.1139,-1.2368,-3.5826;-.5978,.2113,-2.6893;2.5137,-4.0985,1.5838;3.2196,-3.2952,3.0009;1.5437,-2.943,2.5304; 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6.441753 5.855958 2.421082 2.786721 3.777972 1.386486 2.395935 4.267899 0.000000 10.102218 10.960218 5.012861 4.207725 4.669009 4.462223 5.944133 6.041374 2.796300 2.417748 4.298229 2.397364 1.386223 3.749784 1.386040 0.000000 5.802093 7.067097 3.269564 3.583465 1.224598 2.356099 1.333106 3.082420 3.291986 2.562516 3.376178 4.558796 3.517808 1.503138 5.153561 4.726851 0.000000 2.699366 2.719643 5.989981 7.313662 6.546208 6.370541 4.939982 4.751316 8.005984 7.834148 7.019271 9.346098 9.049696 6.604163 10.382668 10.250433 5.918132 0.000000 4.845300 4.405911 2.215537 4.278769 4.296968 3.594681 3.434544 1.278659 4.437336 4.499647 3.454514 5.727125 5.818336 3.628711 6.814470 6.853631 3.588118 3.837982 0.000000 2.974436 3.104468 4.673336 5.998311 5.744678 5.157767 4.178776 3.537131 6.775521 6.624965 5.819391 8.111977 7.858197 5.444825 9.145770 9.034203 4.997775 1.469159 2.469363 0.000000 3.962267 3.238822 3.528262 5.436658 4.711630 4.549464 3.552849 2.283843 5.614670 5.612564 4.569055 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0684,2.6606,-.2491;-4.1575,-2.7211,-.5388;2.0504,-1.7356,-1.0818;2.7389,1.893,-1.3487;1.9775,-.4363,2.5629;1.9142,1.5599,-.2953;.2644,.7397,1.6469;.7576,-1.7142,-.5591;4.0785,-1.1876,.1427;3.8036,.1605,.4385;2.9887,-2.2063,-.0888;5.4115,-1.6034,.084;4.8588,1.0496,.6665;2.4187,.7062,.5161;6.4587,-.7174,.3297;6.1812,.6155,.6226;1.5267,.2856,1.6662;-3.6717,-.0119,-.3416;-.0778,-1.0376,-1.2733;-2.3954,-.1586,-1.066;-1.4025,-.962,-.6612;-4.1,1.2619,.0768;-4.5353,-1.0753,-.0214;.239,-.3423,-2.5633;-5.2842,1.4796,.7676;-5.7283,-.8894,.6699;-6.099,.3914,1.0647;-.7199,.3261,2.6339;2.1168,2.9038,-2.159;2.4393,-2.4043,.8333;3.4167,-3.143,-.4524;5.6291,-2.6386,-.1579;4.6368,2.0875,.8876;7.4844,-1.0664,.2833;6.9864,1.3169,.8099;-2.2653,.4924,-1.9238;-1.528,-1.5684,.2295;-.0414,1.2539,.8328;-.2297,.6425,-2.5936;-.1611,-.9232,-3.4012;1.3116,-.2272,-2.7004;-5.5605,2.4805,1.0739;-6.3625,-1.7388,.8889;-7.0269,.5427,1.6033;-1.6625,.8248,2.4109;-.3997,.6043,3.6407;-.8725,-.7568,2.6068;1.9754,3.8225,-1.5834;2.8139,3.0803,-2.9782;1.1601,2.5513,-2.5511; 0.2911074 0.0801767 0.0744135 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= 784 783 783 784 784 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= 780 RedAO= T EigKep= 1.18D-06 NBF= 780 NBsUse= 774 1.00D-06 EigRej= 9.92D-07 NBFU= 774 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= 792 791 791 791 792 MxSgAt= 50 MxSgA2= 50. 1 -1.41060696e+00 1.51297679e+00 -1.34036047e+00 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 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006721035 -0.013676140 0.000810278 0.004288443 0.014221702 0.005213537 0.010393014 -0.004950374 0.013126643 0.014027040 0.000544044 0.011687059 0.004371242 0.011861392 -0.013246745 -0.015948802 -0.004586704 -0.007580111 -0.004879314 -0.003487974 0.001303774 -0.008170956 0.009194632 -0.011791114 -0.001010439 0.002075205 0.000471300 -0.000777231 -0.000605948 0.001098027 0.008405480 0.008060821 -0.006569708 0.001608046 0.004613386 0.001251885 0.000478029 -0.005143588 -0.001795184 0.003671559 0.005979500 -0.006203855 0.004404263 0.002278068 0.000209818 0.003548776 -0.003003804 -0.000935231 0.000615164 -0.006799039 0.008324318 0.003770323 -0.000530043 0.002238777 -0.011324450 -0.004715740 0.003231386 -0.001187243 -0.001677012 0.003153387 0.002971679 0.000926772 -0.001279103 -0.004577226 0.004771968 -0.001093722 -0.003726875 -0.004747104 -0.003447008 0.002730752 -0.002709734 0.004582687 -0.002846158 -0.003843929 -0.002031720 -0.003219899 0.003786190 -0.001217046 -0.004339053 -0.000011393 -0.001985531 -0.006894298 0.000460200 -0.004218269 -0.003214766 -0.009183342 0.008614778 -0.001878374 -0.001828589 -0.000112873 -0.000642026 -0.000074696 0.001469528 -0.000059545 0.001085410 0.000366711 -0.000954056 -0.000974487 0.000225906 0.001422420 0.000578708 0.000045897 0.001194578 -0.000936684 -0.000356597 -0.000253674 -0.000670989 -0.000271085 -0.000061777 0.000295098 -0.000320920 0.000421781 -0.000849885 0.002195810 -0.000573983 -0.001237752 -0.000935536 -0.001664378 0.001038362 0.000852135 0.001924231 0.001086025 -0.001655589 0.000098866 -0.001149072 -0.000182414 -0.000041908 0.000997047 0.000154797 -0.001279159 -0.000089480 -0.000687647 -0.001777944 -0.000889445 0.000558109 0.001778940 -0.000224883 -0.001462871 0.001159964 0.001928377 0.000464904 0.000588372 -0.000211443 -0.002537959 0.001778693 0.000863244 0.000811164 -0.001069157 0.002163124 -0.000544781 0.015948802 0.004711037 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2123.54606999766 -2123.54697456500 -0.000904567335 -2123.54696457125 0.000009993745 -2123.54698986521 -0.000025293955 -2123.54699034566 -0.000000480457 -2123.54699046511 -0.000000119450 -2123.54699049676 -0.000000031645 -2123.54699049744 -0.000000000679 -2123.54699049749 -0.000000000049 -2123.54699049773 -0.000000000245 -2123.54699049752 0.000000000215 -2123.54699050 11 2.116345849803e+03 -1.123606950176e+04 3.874311930718e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323296594 LenY= 11322641304 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) PT526105.300S Wed May 4 22:24:35 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 Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.290664 0.390573 0.249376 0.247635 -0.382057 -0.385525 -0.040772 -0.331519 0.525916 0.499125 -0.444018 -0.119534 -0.220554 0.020923 -0.361964 -0.337245 -0.887721 0.228753 0.100618 -0.735172 -0.077717 0.093840 0.140194 -0.775869 -0.122420 -0.434833 -0.430791 -0.269866 -0.271430 0.209133 0.181325 0.153176 0.151085 0.158874 0.159650 0.200028 0.167468 0.297031 0.191824 0.190597 0.186011 0.179803 0.178857 0.174508 0.179029 0.180462 0.177562 0.172302 0.183322 0.169344 -0.00000 -101.56487 -101.56103 -19.18400 -19.17256 -19.10196 -14.38416 -14.36595 -14.34117 -10.28565 -10.25338 -10.25315 -10.23324 -10.22332 -10.22306 -10.21864 -10.21517 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23.96681 23.97243 23.98547 23.99627 24.02643 24.05602 24.08341 24.09714 24.15701 24.18861 24.24846 25.89375 25.97096 26.25832 26.30297 26.65651 26.77186 35.56309 35.58780 35.66711 49.93826 49.97302 50.06484 215.79811 215.82223 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 Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.291403 0.397628 0.194114 0.205943 -0.393102 -0.361600 -0.100155 -0.370034 0.500496 0.591199 -0.487508 -0.205207 -0.249641 0.032980 -0.340270 -0.295470 -0.801271 0.576063 0.375513 -1.072627 -0.268020 0.056457 0.011153 -0.601476 -0.172847 -0.423794 -0.421131 -0.270009 -0.275174 0.206959 0.183539 0.155175 0.155633 0.161313 0.162171 0.197294 0.168138 0.309519 0.171316 0.197616 0.189181 0.184667 0.182724 0.177892 0.185657 0.179687 0.178427 0.175959 0.185587 0.167932 -0.00000 -1.64183819e+00 1.59005442e+00 -1.16827666e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1731 4.0415 -2.9695 6.5243 -149.6738 -176.9230 -188.0401 -3.0685 -19.2580 -1.0290 21.8719 -5.3774 -16.4945 -3.0685 -19.2580 -1.0290 -44.7252 25.8254 -63.6313 54.7847 15.2455 63.0879 -49.6001 33.9982 -11.9356 1.2807 -12548.5812 -2793.8758 -1887.2731 -183.8833 -455.9304 -7.5666 -53.0646 -155.6410 -14.3418 -2772.8429 -2932.4547 -761.0896 65.7490 -78.8582 65.7218 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2123.5469905 6.524E-9 5.148E-5 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413.1489999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0509,-2.6417,.1905;-3.99,2.757,.6429;2.1884,1.5838,1.1485;2.7759,-2.0689,1.3056;2.078,.3971,-2.5334;1.9605,-1.6816,.2637;.3333,-.758,-1.651;.8953,1.614,.627;4.2001,1.0168,-.0943;3.8876,-.3137,-.4301;3.139,2.0579,.169;5.5441,1.3934,-.0248;4.9177,-1.2246,-.686;2.4882,-.8182,-.5224;6.5662,.4865,-.2983;6.2516,-.8287,-.6306;1.6077,-.3386,-1.6582;-3.5796,.0425,.3639;.0417,.9396,1.3216;-2.2995,.132,1.0908;-1.2849,.9192,.7091;-4.0433,-1.2058,-.092;-4.4135,1.1386,.0768;.3395,.1974,2.5898;-5.2334,-1.3697,-.7876;-5.6115,1.0067,-.6183;-6.0177,-.2508,-1.051;-.6395,-.2877,-2.624;2.1264,-3.0859,2.0859;2.5949,2.2987,-.7461;3.5931,2.971,.56;5.7904,2.4145,.2478;4.6669,-2.2487,-.9378;7.6011,.8054,-.2427;7.037,-1.5464,-.8399;-2.1872,-.5479,1.9286;-1.3937,1.5554,-.1629;.0137,-1.2877,-.8524;-.1563,-.7745,2.591;-.044,.7637,3.4452;1.4086,.0486,2.7221;-5.5374,-2.3528,-1.1234;-6.2219,1.8796,-.811;-6.9497,-.3601,-1.5927;-1.5955,-.7665,-2.4149;-.3275,-.5444,-3.6391;-.762,.7977,-2.5643;1.9592,-3.9827,1.4832;2.8186,-3.3062,2.8987;1.18,-2.719,2.4896; Gaussian 16 GINC-VELLON APULGAR Optimization fenaminstrobin CONF85 octanol EM64L-G16RevC.01 144 C1[X(C21H21Cl2N3O3)] 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 0 413.1489999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0509,-2.6417,.1905;-3.99,2.757,.6429;2.1884,1.5838,1.1485;2.7759,-2.0689,1.3056;2.078,.3971,-2.5334;1.9605,-1.6816,.2637;.3333,-.758,-1.651;.8953,1.614,.627;4.2001,1.0168,-.0943;3.8876,-.3137,-.4301;3.139,2.0579,.169;5.5441,1.3934,-.0248;4.9177,-1.2246,-.686;2.4882,-.8182,-.5224;6.5662,.4865,-.2983;6.2516,-.8287,-.6306;1.6077,-.3386,-1.6582;-3.5796,.0425,.3639;.0417,.9396,1.3216;-2.2995,.132,1.0908;-1.2849,.9192,.7091;-4.0433,-1.2058,-.092;-4.4135,1.1386,.0768;.3395,.1974,2.5898;-5.2334,-1.3697,-.7876;-5.6115,1.0067,-.6183;-6.0177,-.2508,-1.051;-.6395,-.2877,-2.624;2.1264,-3.0859,2.0859;2.5949,2.2987,-.7461;3.5931,2.971,.56;5.7904,2.4145,.2478;4.6669,-2.2487,-.9378;7.6011,.8054,-.2427;7.037,-1.5464,-.8399;-2.1872,-.5479,1.9286;-1.3937,1.5554,-.1629;.0137,-1.2877,-.8524;-.1563,-.7745,2.591;-.044,.7637,3.4452;1.4086,.0486,2.7221;-5.5374,-2.3528,-1.1234;-6.2219,1.8796,-.811;-6.9497,-.3601,-1.5927;-1.5955,-.7665,-2.4149;-.3275,-.5444,-3.6391;-.762,.7977,-2.5643;1.9592,-3.9827,1.4832;2.8186,-3.3062,2.8987;1.18,-2.719,2.4896; Optimization fenaminstrobin CONF85 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/fenaminstrobin/octanol/CONF85/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 3 3 4 4 5 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 18 18 18 19 19 20 20 21 22 23 24 24 24 25 25 26 26 27 28 28 28 29 29 29 22 23 8 11 6 29 17 14 17 28 38 19 10 11 12 13 14 30 31 15 32 16 33 17 16 34 35 20 22 23 21 24 21 36 37 25 26 39 40 41 27 42 27 43 44 45 46 47 48 49 50 1.7682 1.7661 1.3947 1.445 1.3786 1.4371 1.2363 1.2813 1.3417 1.454 1.0103 1.2907 1.4073 1.5096 1.3976 1.3986 1.4905 1.0915 1.0922 1.3935 1.0851 1.3925 1.0841 1.515 1.3926 1.0844 1.0843 1.4749 1.4075 1.4069 1.4613 1.4993 1.3398 1.0847 1.0849 1.3882 1.3913 1.0911 1.0952 1.0875 1.3916 1.0825 1.3906 1.0824 1.0835 1.0894 1.0925 1.094 1.0933 1.0901 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 6 4 17 17 28 3 10 10 11 9 9 13 3 3 3 9 9 30 9 9 15 10 10 16 6 6 10 12 12 16 13 13 15 5 5 7 20 20 22 8 8 21 18 18 21 19 19 20 1 1 18 2 2 18 19 19 19 39 39 40 22 22 27 23 23 27 25 25 26 7 7 7 45 45 46 4 4 4 48 48 49 3 4 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 11 29 14 28 38 38 19 11 12 12 13 14 14 9 30 31 30 31 31 15 32 32 16 33 33 10 17 17 16 34 34 15 35 35 7 14 14 22 23 23 21 24 24 21 36 36 20 37 37 18 25 25 18 26 26 39 40 41 40 41 41 27 42 42 27 43 43 26 44 44 45 46 47 46 47 47 48 49 50 49 50 50 110.4493 109.9887 114.1627 122.0666 117.9454 119.1353 113.6152 122.5176 118.6977 118.7753 119.7255 122.905 117.3685 110.7552 108.2254 107.7666 110.871 110.2963 108.8352 121.3433 118.9706 119.6861 120.8707 119.166 119.9614 125.2258 115.716 119.0053 119.7266 119.9057 120.3654 119.6243 119.8735 120.501 123.4427 119.8723 116.6842 119.958 124.5963 115.4456 112.4633 125.6294 121.8652 123.5429 115.6259 120.6591 125.189 114.8228 119.8415 118.9188 117.7315 123.3297 120.4266 116.9685 122.5776 110.5922 109.5813 111.4636 107.4943 108.9458 108.6595 118.8857 120.2314 120.8814 119.5201 119.874 120.6042 120.2396 119.8863 119.8739 108.4555 110.7743 111.0525 109.0056 109.1105 108.4066 110.4983 105.121 110.7642 110.0194 110.2918 110.0328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 11 8 8 8 29 6 6 6 4 4 28 28 38 38 17 17 17 38 38 38 3 3 11 11 12 12 10 10 10 12 12 12 10 10 11 11 9 9 14 14 9 9 13 13 9 9 32 32 10 10 33 33 6 6 10 10 12 12 34 34 22 22 23 23 20 20 23 23 20 20 22 22 8 8 24 24 8 8 8 21 21 21 18 18 36 36 1 1 18 18 2 2 18 18 22 22 42 42 23 23 43 43 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 8 11 11 11 6 29 29 29 14 14 17 17 17 17 28 28 28 28 28 28 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 19 9 30 31 14 48 49 50 10 17 5 14 5 14 45 46 47 45 46 47 21 24 13 14 13 14 3 30 31 3 30 31 15 32 15 32 16 33 16 33 6 17 6 17 16 34 16 34 15 35 15 35 5 7 5 7 13 35 13 35 21 36 21 36 1 25 1 25 2 26 2 26 20 37 20 37 39 40 41 39 40 41 19 37 19 37 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 44 165.5549 -123.0299 -1.3013 116.2427 -176.9566 63.241 -178.0993 -59.2868 4.3304 -178.3543 -5.1949 175.1361 -174.524 5.807 -179.9886 60.4212 -60.102 -10.7822 -130.3724 109.1044 -176.4329 1.2299 178.8367 -1.5311 -0.0325 179.5997 52.0417 -68.1201 171.2558 -129.09 110.7483 -9.8758 0.9099 -179.1218 -178.0023 1.966 -0.8653 179.6274 179.4824 -0.0249 -113.0708 69.6949 66.5696 -110.6647 -0.892 179.6577 179.1399 -0.3104 0.8915 -179.4962 -179.605 0.0073 -173.2434 6.4381 4.2491 -176.0694 -0.0169 -179.6267 179.4308 -0.179 123.8674 -51.3835 -56.2765 128.4725 -1.3637 -179.695 178.7675 0.4362 -2.2568 179.7026 177.6051 -0.4355 168.8601 -6.7058 -8.9033 175.5309 -137.5812 104.0926 -16.2219 39.8756 -78.4506 161.2349 -173.6434 1.7165 1.3783 176.7382 -178.4963 1.0612 -0.1465 179.411 -177.9546 1.5862 0.1497 179.6905 -0.1707 179.998 -179.7253 0.4435 0.1691 -179.9996 -179.3683 0.463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00000 0.00111 0.00356 0.00377 0.00515 0.00564 0.00630 0.00880 0.01142 0.01282 0.01345 0.01677 0.01717 0.01735 0.01772 0.02027 0.02074 0.02107 0.02161 0.02179 0.02223 0.02300 0.02328 0.02380 0.02434 0.02515 0.02733 0.02798 0.02858 0.02924 0.03028 0.03205 0.03309 0.03968 0.05060 0.05166 0.05432 0.05620 0.05758 0.05973 0.06078 0.06149 0.07257 0.08345 0.08368 0.09849 0.10938 0.11016 0.11426 0.11661 0.11883 0.11967 0.12040 0.12115 0.12128 0.12241 0.12576 0.12739 0.12892 0.12959 0.13002 0.14015 0.14588 0.14868 0.15095 0.15371 0.16082 0.17110 0.17678 0.17695 0.17846 0.18297 0.18435 0.18517 0.18677 0.18850 0.19047 0.19149 0.19254 0.19365 0.20228 0.21143 0.22822 0.23087 0.23319 0.23546 0.23992 0.24967 0.25171 0.25876 0.26033 0.26753 0.28201 0.29527 0.30205 0.31867 0.32771 0.32787 0.32898 0.33226 0.33351 0.33414 0.33470 0.33904 0.34112 0.34275 0.34574 0.34617 0.35032 0.35260 0.35429 0.35578 0.35637 0.35694 0.35799 0.35894 0.35945 0.36180 0.36223 0.36528 0.36981 0.37305 0.38020 0.40435 0.41443 0.43035 0.44208 0.44769 0.45776 0.45986 0.46169 0.46404 0.46934 0.47932 0.48540 0.50041 0.50256 0.51424 0.60406 0.70233 0.71699 0.74507 0.77860 1.37413 Angle between NR and scaled steps= 6.15 degrees. Angle between quadratic step and forces= 85.48 degrees. 1 2 3 4 0.02902089 0.00153951 0.00000367 0.00000000 0.00147916 0.00000401 0.00000290 0.00000290 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 D101 D102 3.34134 3.33739 2.63552 2.73058 2.60517 2.71570 2.33625 2.42133 2.53540 2.74767 1.90911 2.43901 2.65937 2.85278 2.64104 2.64306 2.81666 2.06271 2.06396 2.63336 2.05063 2.63145 2.04867 2.86295 2.63161 2.04923 2.04895 2.78707 2.65980 2.65857 2.76146 2.83328 2.53179 2.04980 2.05008 2.62336 2.62920 2.06180 2.06971 2.05505 2.62965 2.04554 2.62782 2.04544 2.04753 2.05870 2.06455 2.06730 2.06605 2.05995 2.06427 1.92770 1.91966 1.99251 2.13046 2.05853 2.07930 1.98296 2.13834 2.07166 2.07302 2.08960 2.14510 2.04847 1.93304 1.88889 1.88088 1.93506 1.92503 1.89953 2.11784 2.07643 2.08892 2.10959 2.07984 2.09372 2.18560 2.01962 2.07703 2.08962 2.09275 2.10077 2.08784 2.09219 2.10314 2.15448 2.09217 2.03652 2.09366 2.17461 2.01491 1.96285 2.19265 2.12695 2.15623 2.01805 2.10590 2.18496 2.00404 2.09163 2.07552 2.05480 2.15251 2.10184 2.04149 2.13938 1.93020 1.91255 1.94541 1.87613 1.90146 1.89647 2.07495 2.09843 2.10978 2.08602 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2.53587 2.74787 1.90897 2.43946 2.65955 2.85269 2.64109 2.64306 2.81670 2.06265 2.06393 2.63323 2.05063 2.63143 2.04865 2.86322 2.63161 2.04921 2.04895 2.78715 2.65949 2.65846 2.76129 2.83337 2.53188 2.04976 2.05023 2.62335 2.62907 2.06028 2.07024 2.05594 2.62962 2.04550 2.62793 2.04542 2.04752 2.05877 2.06470 2.06722 2.06596 2.05994 2.06418 1.92798 1.91952 1.99307 2.12981 2.05819 2.07880 1.97988 2.13845 2.07162 2.07297 2.08949 2.14525 2.04842 1.93327 1.88921 1.88026 1.93570 1.92469 1.89930 2.11797 2.07609 2.08912 2.10966 2.07981 2.09368 2.18548 2.01933 2.07746 2.08954 2.09299 2.10062 2.08789 2.09234 2.10293 2.15421 2.09223 2.03672 2.09367 2.17447 2.01504 1.96164 2.18518 2.13570 2.15429 2.01777 2.10813 2.19038 2.00131 2.08902 2.07490 2.05539 2.15254 2.10159 2.04178 2.13936 1.93627 1.91335 1.94020 1.87939 1.90225 1.89079 2.07481 2.09851 2.10984 2.08592 2.09236 2.10488 2.09868 2.09239 2.09211 1.89250 1.93370 1.93854 1.90192 1.90480 1.89194 1.92834 1.83471 1.93301 1.92023 1.92510 1.92067 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0.001200 YES YES NO NO -1.438282e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 809 A 780 A 780 1246 809 113 113 3121.9285595265 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 -0.0643479081 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.498391 0.000000 6.798682 6.309068 0.000000 5.960142 8.337054 3.702984 0.000000 6.554307 7.244225 3.870006 4.615827 0.000000 5.102996 7.433229 3.390814 1.378596 3.486894 0.000000 4.288599 6.025587 4.094207 4.052982 2.270844 2.677123 0.000000 5.820092 5.017212 1.394655 4.190637 3.587166 3.482491 3.336365 0.000000 8.126576 8.405264 2.431647 3.675502 3.291832 3.524945 4.530436 3.434891 0.000000 7.344896 8.522735 2.996609 2.707258 2.864220 2.463040 3.784365 3.713148 1.407276 0.000000 7.771796 7.178860 1.444960 4.295805 3.344683 3.921940 4.371891 2.332621 1.509625 2.558015 0.000000 9.497493 9.654217 3.560013 4.628245 4.393154 4.730943 5.867364 4.699475 1.397579 2.412985 2.502684 0.000000 8.140917 9.847096 4.324469 3.044047 3.755857 3.139423 4.708067 5.095196 2.426635 1.398645 3.829985 2.771911 0.000000 5.874851 7.490412 2.941305 2.233469 2.385250 1.281315 2.433301 3.126337 2.545791 1.490513 3.028772 3.805002 2.468716 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6.824270 6.314765 4.164601 7.676787 7.454845 2.779884 4.133275 3.970598 4.020778 3.317071 4.570927 4.519365 5.304491 5.277112 5.229569 5.568872 1.093967 6.711889 4.102116 5.783628 7.311303 6.434132 8.679369 8.324197 4.901753 2.596139 2.807303 5.423631 6.052302 5.763501 5.899760 5.835696 6.369614 1.778751 1.773450 0.000000 5.345162 9.028982 5.581191 2.088284 5.943844 2.604237 4.781835 5.760896 5.701243 4.565179 6.293398 6.635354 4.589652 3.783610 6.661153 5.730625 4.823993 6.937865 5.285056 5.934698 5.928922 6.798734 8.295612 4.617450 7.982380 9.307322 9.164088 6.105334 1.093305 6.695458 7.202478 7.558296 4.024825 7.598344 6.092311 5.402673 6.680015 4.062418 3.999358 5.512748 4.253089 8.102541 10.322803 10.097160 6.178596 6.579426 6.829272 0.000000 6.498210 9.391921 5.231870 2.017619 6.615922 3.212318 5.776710 5.750540 5.436447 4.602064 6.027219 6.169456 4.646426 4.242986 6.216896 5.511781 5.571172 7.653526 5.312776 6.425274 6.283897 7.774416 8.945545 4.303106 9.064973 10.101334 10.149662 7.181209 1.090077 6.689515 6.743416 6.970354 4.387863 7.045999 5.905025 5.797191 7.124098 5.100267 3.918431 5.005745 3.643347 9.322534 11.062769 11.147694 7.359933 7.763253 7.714048 1.788735 0.000000 4.815798 7.754026 4.618326 2.090828 5.978832 2.576788 4.659083 4.724943 5.454648 4.652019 5.660478 6.502285 5.127169 3.794194 6.859902 6.247419 4.801347 5.898982 4.005635 4.710711 4.741528 6.019693 7.210358 3.036706 7.327481 8.346464 8.392488 5.947258 1.092365 6.135838 6.474763 7.254941 4.911889 7.817763 6.838524 4.045498 5.650662 3.818052 2.361512 3.813185 2.786681 7.636193 9.318154 9.397883 5.963992 6.675444 6.455955 1.793583 1.788110 0.000000 C21H21Cl2N3O3 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 0 413.1489999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0684,2.6606,-.2491;-4.1575,-2.7211,-.5388;2.0504,-1.7356,-1.0818;2.7389,1.893,-1.3487;1.9775,-.4363,2.5629;1.9142,1.5599,-.2953;.2644,.7397,1.6469;.7576,-1.7142,-.5591;4.0785,-1.1876,.1427;3.8036,.1605,.4385;2.9887,-2.2063,-.0888;5.4115,-1.6034,.084;4.8588,1.0496,.6665;2.4187,.7062,.5161;6.4587,-.7174,.3297;6.1812,.6155,.6226;1.5267,.2856,1.6662;-3.6717,-.0119,-.3416;-.0778,-1.0376,-1.2733;-2.3954,-.1586,-1.066;-1.4025,-.962,-.6612;-4.1,1.2619,.0768;-4.5353,-1.0753,-.0214;.239,-.3423,-2.5633;-5.2842,1.4796,.7676;-5.7283,-.8894,.6699;-6.099,.3914,1.0647;-.7199,.3261,2.6339;2.1168,2.9038,-2.159;2.4393,-2.4043,.8333;3.4167,-3.143,-.4524;5.6291,-2.6386,-.1579;4.6368,2.0875,.8876;7.4844,-1.0664,.2833;6.9864,1.3169,.8099;-2.2653,.4924,-1.9238;-1.528,-1.5684,.2295;-.0414,1.2539,.8328;-.2297,.6425,-2.5936;-.1611,-.9232,-3.4012;1.3116,-.2272,-2.7004;-5.5605,2.4805,1.0739;-6.3625,-1.7388,.8889;-7.0269,.5427,1.6033;-1.6625,.8248,2.4109;-.3997,.6043,3.6407;-.8725,-.7568,2.6068;1.9754,3.8225,-1.5834;2.8139,3.0803,-2.9782;1.1601,2.5513,-2.5511; 0.2911074 0.0801767 0.0744135 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= 780 RedAO= T EigKep= 1.18D-06 NBF= 780 NBsUse= 774 1.00D-06 EigRej= 9.92D-07 NBFU= 774 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= 792 790 790 791 792 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2123.54699049732 -2123.54699049754 -0.000000000215 -2123.54699050 2 2.116345850146e+03 -1.123606949806e+04 3.874311926673e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323296594 LenY= 11322641304 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. 15545 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 7.47D-14 1.00D-09 XBig12= 4.83D+02 1.04D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.47D-14 1.00D-09 XBig12= 7.28D+01 9.45D-01. 150 vectors produced by pass 2 Test12= 7.47D-14 1.00D-09 XBig12= 8.88D-01 6.21D-02. 150 vectors produced by pass 3 Test12= 7.47D-14 1.00D-09 XBig12= 4.80D-03 5.79D-03. 150 vectors produced by pass 4 Test12= 7.47D-14 1.00D-09 XBig12= 1.61D-05 3.08D-04. 139 vectors produced by pass 5 Test12= 7.47D-14 1.00D-09 XBig12= 3.05D-08 1.22D-05. 64 vectors produced by pass 6 Test12= 7.47D-14 1.00D-09 XBig12= 4.96D-11 5.17D-07. 3 vectors produced by pass 7 Test12= 7.47D-14 1.00D-09 XBig12= 6.89D-14 2.00D-08. 1 vectors produced by pass 8 Test12= 7.47D-14 1.00D-09 XBig12= 1.06D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 957 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 441.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 561.053 -41.196 437.428 -26.901 -13.581 325.401 581.232 -51.578 516.673 -22.463 -20.061 371.827 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT106488.700S Thu May 5 02:07:48 2022 -101.56487 -101.56103 -19.18400 -19.17256 -19.10196 -14.38416 -14.36595 -14.34117 -10.28565 -10.25338 -10.25315 -10.23324 -10.22332 -10.22306 -10.21864 -10.21517 -10.19741 -10.19606 -10.19495 -10.19442 -10.19380 -10.19300 -10.19196 -10.18886 -10.18149 -10.17874 -10.17808 -10.17746 -10.16721 -9.47962 -9.47580 -7.24407 -7.24038 -7.23458 -7.23408 -7.23074 -7.23015 -1.11277 -1.09622 -1.04999 -0.93396 -0.91962 -0.90204 -0.89442 -0.88131 -0.86273 -0.83455 -0.81260 -0.77794 -0.76375 -0.75177 -0.74310 -0.72975 -0.72308 -0.69301 -0.68463 -0.64902 -0.63889 -0.61349 -0.60731 -0.60370 -0.59082 -0.57752 -0.55132 -0.53737 -0.53531 -0.52892 -0.50768 -0.50018 -0.49700 -0.49267 -0.47929 -0.47245 -0.46946 -0.46857 -0.45889 -0.45591 -0.45026 -0.44451 -0.44261 -0.44055 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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 Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.291403 0.397628 0.194114 0.205943 -0.393102 -0.361600 -0.100155 -0.370034 0.500496 0.591200 -0.487508 -0.205207 -0.249642 0.032980 -0.340270 -0.295470 -0.801271 0.576062 0.375513 -1.072627 -0.268020 0.056457 0.011153 -0.601476 -0.172847 -0.423794 -0.421131 -0.270009 -0.275174 0.206959 0.183539 0.155175 0.155633 0.161313 0.162171 0.197294 0.168138 0.309519 0.171316 0.197616 0.189181 0.184667 0.182724 0.177892 0.185657 0.179687 0.178427 0.175959 0.185587 0.167932 -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 29 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C 0.291403 0.397628 0.194114 0.205943 -0.393102 -0.361600 0.209364 -0.370034 0.500496 0.591200 -0.097011 -0.050032 -0.094009 0.032980 -0.178957 -0.133299 -0.801271 0.576062 0.375513 -0.875334 -0.099882 0.056457 0.011153 -0.043363 0.011820 -0.241070 -0.243239 0.273762 0.254304 0.00000 -1.64183802e+00 1.59005397e+00 -1.16827656e+00 5.61053257e+02 -4.11955373e+01 4.37427790e+02 -2.69009532e+01 -1.35814930e+01 3.25401013e+02 -10.7336 -0.0023 -0.0019 -0.0007 5.1154 10.0480 13.5695 19.8901 24.4833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7169 19.6701 23.8136 36.2659 49.8601 53.0531 59.1668 69.2917 74.7329 86.0350 89.7774 106.6761 122.4376 134.0266 138.4465 140.8734 151.1656 169.3360 180.8152 192.2913 197.9958 205.1742 223.6955 254.0023 263.8923 277.3404 299.7984 304.7149 314.5441 321.6492 349.2392 360.3354 375.9644 391.7699 411.8538 419.4559 426.9893 463.6813 486.2546 492.7199 519.0025 528.7349 530.1210 551.5661 566.1757 594.9638 606.3461 625.7651 636.7916 688.8144 719.2345 737.4432 760.2940 764.7360 765.8762 787.7919 794.9469 803.2380 843.1695 863.0433 871.4932 880.2148 891.0016 916.9172 936.5969 939.6378 971.7853 994.9866 999.1843 1006.2425 1008.5718 1016.2546 1029.6108 1046.4723 1048.1433 1055.5063 1070.3897 1078.7080 1099.8696 1114.9816 1142.2470 1147.6524 1169.9344 1170.5463 1188.5526 1191.2948 1213.2901 1213.5861 1222.0895 1241.9177 1246.1654 1267.0319 1285.0334 1300.9769 1307.3545 1318.8148 1325.0315 1337.4912 1344.1068 1398.7740 1402.3031 1452.4775 1453.0141 1459.9160 1462.9879 1464.3338 1471.9164 1473.6722 1476.0962 1480.6842 1484.5381 1490.2732 1495.3803 1517.7136 1558.3131 1584.5381 1609.4845 1615.4368 1638.6696 1647.8773 1653.2236 1675.2280 1689.5784 3031.7391 3032.7563 3038.4428 3054.1400 3088.6313 3100.3853 3106.4316 3110.3808 3138.7021 3141.9235 3153.9230 3164.0635 3164.8516 3172.4188 3173.0525 3182.3805 3187.3392 3192.3990 3203.0542 3208.9183 3613.3587 1.8979 6.9961 3.4543 5.7523 5.7575 6.0417 4.1823 4.8156 4.3740 5.0897 4.0612 3.6680 3.2371 2.0840 1.6853 2.7356 2.2448 3.2872 2.1763 4.3414 4.6768 4.7057 5.8272 5.5575 4.8957 4.0926 3.8744 3.5274 4.5033 4.7472 4.6040 6.2118 4.2024 7.1167 8.4398 8.0052 3.0385 5.3703 3.8053 3.7578 1.7499 2.1913 5.3166 3.7562 3.9910 4.7491 5.6741 6.3032 5.4940 3.8371 4.4126 3.2112 1.8056 4.1214 4.6528 1.4975 6.0592 3.6813 4.4227 3.4753 3.1325 2.7397 1.3955 1.3576 4.4924 4.0678 1.4947 1.3188 4.6931 1.1257 1.3552 4.4192 2.1875 1.8843 6.2804 1.8385 2.4758 8.7531 2.1759 3.7571 1.9926 1.3031 1.2648 1.5083 1.1161 1.6938 1.4939 1.5931 2.3996 2.3540 2.3008 1.3032 3.2946 1.6872 1.7831 4.3505 2.3492 1.9459 1.7918 1.3147 1.3464 2.0005 1.2323 1.1281 1.3793 1.9845 1.0696 2.1026 1.0486 1.0691 1.0996 1.0592 1.0674 2.3719 2.0403 5.9809 6.0935 6.6588 5.7455 8.2330 9.6036 10.4115 5.8867 1.0365 1.0307 1.0444 1.0579 1.1027 1.0942 1.1081 1.1058 1.1025 1.1053 1.1003 1.0872 1.0929 1.0893 1.0860 1.0934 1.0887 1.0981 1.0928 1.0977 1.0777 0.0001 0.0016 0.0012 0.0045 0.0084 0.0100 0.0086 0.0136 0.0144 0.0222 0.0193 0.0246 0.0286 0.0221 0.0190 0.0320 0.0302 0.0555 0.0419 0.0946 0.1080 0.1167 0.1718 0.2113 0.2009 0.1855 0.2052 0.1930 0.2625 0.2894 0.3309 0.4752 0.3500 0.6436 0.8435 0.8298 0.3264 0.6803 0.5301 0.5375 0.2777 0.3609 0.8803 0.6733 0.7538 0.9905 1.2291 1.4542 1.3126 1.0726 1.3449 1.0289 0.6149 1.4201 1.6080 0.5476 2.2560 1.3994 1.8526 1.5251 1.4017 1.2506 0.6527 0.6725 2.3219 2.1161 0.8317 0.7693 2.7606 0.6715 0.8122 2.6891 1.3663 1.2158 4.0652 1.2068 1.6713 6.0010 1.5509 2.7519 1.5317 1.0112 1.0200 1.2177 0.9290 1.4163 1.2957 1.3824 2.1115 2.1392 2.1052 1.2326 3.2054 1.6825 1.7956 4.4582 2.4301 2.0510 1.9072 1.5156 1.5599 2.4866 1.5329 1.4166 1.7394 2.5072 1.3653 2.6904 1.3461 1.3809 1.4278 1.3860 1.4063 3.2191 2.9191 8.8475 9.3001 10.2383 9.0900 13.1722 15.4649 17.2152 9.9009 5.6134 5.5857 5.6812 5.8140 6.1980 6.1972 6.3002 6.3030 6.3993 6.4284 6.4486 6.4131 6.4494 6.4593 6.4425 6.5241 6.5165 6.5939 6.6060 6.6598 8.2900 0.0871 0.6833 0.6199 0.1241 0.9244 3.7748 0.3279 9.6399 8.3241 0.3468 4.6701 3.0567 2.2996 0.4019 0.8452 2.2083 5.8378 5.5590 2.0344 2.4144 0.1376 5.4051 18.3553 8.6287 0.4548 5.3913 2.5813 0.2682 8.3335 5.3754 1.7235 4.6025 48.5055 6.9508 14.2791 0.8768 7.5550 39.4474 7.1292 3.2618 115.6244 42.0439 0.4160 13.5038 0.7609 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Gaussian 16 5-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C21H21Cl2N3O3)] 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 0 413.1489999999997 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fenaminstrobin/octa #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 fenaminstrobin CONF85 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 809 A 780 A 780 1246 809 113 113 3121.9285595265 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 -0.0643479081 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.498391 0.000000 6.798682 6.309068 0.000000 5.960142 8.337054 3.702984 0.000000 6.554307 7.244225 3.870006 4.615827 0.000000 5.102996 7.433229 3.390814 1.378596 3.486894 0.000000 4.288599 6.025587 4.094207 4.052982 2.270844 2.677123 0.000000 5.820092 5.017212 1.394655 4.190637 3.587166 3.482491 3.336365 0.000000 8.126576 8.405264 2.431647 3.675502 3.291832 3.524945 4.530436 3.434891 0.000000 7.344896 8.522735 2.996609 2.707258 2.864220 2.463040 3.784365 3.713148 1.407276 0.000000 7.771796 7.178860 1.444960 4.295805 3.344683 3.921940 4.371891 2.332621 1.509625 2.558015 0.000000 9.497493 9.654217 3.560013 4.628245 4.393154 4.730943 5.867364 4.699475 1.397579 2.412985 2.502684 0.000000 8.140917 9.847096 4.324469 3.044047 3.755857 3.139423 4.708067 5.095196 2.426635 1.398645 3.829985 2.771911 0.000000 5.874851 7.490412 2.941305 2.233469 2.385250 1.281315 2.433301 3.126337 2.545791 1.490513 3.028772 3.805002 2.468716 0.000000 10.124809 10.838484 4.739400 4.844413 5.014697 5.121432 6.498256 5.855432 2.433350 2.798608 3.799028 1.393512 2.407384 4.287509 0.000000 9.513008 10.925638 5.049285 4.167400 4.747844 4.465560 6.006067 6.019872 2.811122 2.427744 4.319720 2.409504 1.392506 3.765037 1.392589 0.000000 5.515811 6.797968 3.451143 3.625255 1.236290 2.370999 1.341675 3.089071 3.317065 2.589746 3.380328 4.600354 3.561735 1.515009 5.207325 4.781394 0.000000 2.741235 2.759497 6.021748 6.763013 6.366284 5.803055 4.473469 4.750147 7.853856 7.517820 7.017146 9.231431 8.655208 6.192302 10.177087 9.919780 5.580614 0.000000 4.865096 4.474164 2.247896 4.065406 4.393357 3.416357 3.435559 1.290666 4.393442 4.407940 3.488853 5.682852 5.699894 3.532004 6.737748 6.745426 3.600725 3.851792 0.000000 3.011327 3.154267 4.717216 5.536231 5.689262 4.703213 3.903982 3.552207 6.665687 6.386861 5.842620 8.022337 7.555435 5.140675 8.980798 8.775390 4.800497 1.474853 2.487337 0.000000 4.008460 3.270994 3.563459 5.076918 4.700578 4.182699 3.316860 2.289653 5.544308 5.438061 4.599890 6.884652 6.709231 4.332542 7.927204 7.851676 3.943780 2.480695 1.461302 1.339767 0.000000 1.768161 4.030731 6.939354 7.014293 6.782363 6.033088 4.667531 5.732182 8.537732 7.988116 7.893383 9.933747 8.980692 6.557089 10.745571 10.315902 5.927843 1.407503 4.825812 2.495893 3.573022 0.000000 4.019978 1.766070 6.703085 7.967812 7.035794 6.972498 5.395746 5.358314 8.616084 8.442412 7.608788 9.961361 9.655935 7.198655 11.005365 10.868072 6.437959 1.406856 4.630109 2.551599 3.199391 2.379469 0.000000 5.031062 5.393180 2.723535 3.566736 5.413795 3.401296 4.347082 2.483605 4.772792 4.687203 4.142313 5.945950 5.806211 3.915803 6.869896 6.810058 4.465523 4.509784 1.499308 3.035691 2.587783 5.326331 5.458195 0.000000 2.708864 4.541215 8.219187 8.307834 7.721808 7.276973 5.666382 6.961661 9.755324 9.188932 9.097319 11.152229 10.152656 7.745776 11.954705 11.498834 6.972970 2.460777 6.132614 3.793621 4.803183 1.388223 2.776945 6.702253 0.000000 4.530071 2.698776 8.018276 9.138374 7.947837 8.083288 6.286586 6.652635 9.825534 9.592300 8.848519 11.178078 10.763229 8.303248 12.192957 12.004269 7.416786 2.454151 5.977157 3.828269 4.526503 2.762510 1.391312 6.808889 2.412300 0.000000 4.007414 4.003515 8.691594 9.283707 8.255812 8.211384 6.399420 7.354097 10.340450 9.924988 9.521785 11.723174 10.984750 8.541148 12.627914 12.290130 7.650098 2.834110 6.615364 4.308023 5.183317 2.393726 2.403344 7.339636 1.391551 1.390580 0.000000 4.390512 5.582868 5.072619 5.502676 2.803982 4.128135 1.454002 4.067062 5.614499 5.030816 5.251677 6.915193 5.959570 3.805347 7.611210 7.194038 2.446545 4.204872 4.187819 4.090376 3.603134 4.340450 4.855012 5.327012 5.064236 5.515329 5.603617 0.000000 5.531186 8.580912 4.763272 1.437089 5.785487 2.306559 4.753896 5.072836 5.087817 4.137369 5.581996 6.016725 4.351967 3.475137 6.177265 5.430684 4.672805 6.731344 4.597289 5.561756 5.438164 6.807577 8.040720 3.771864 8.085115 9.161719 9.176280 6.137050 0.000000 7.560372 6.745390 2.065416 4.828881 2.660403 4.155112 3.908564 2.289735 2.155119 2.931777 1.091538 3.168196 4.220429 3.126749 4.388065 4.813045 2.960042 6.666933 3.555432 5.658993 4.367294 7.534947 7.151254 4.542068 8.645335 8.308480 8.987249 4.547280 6.101970 0.000000 8.705210 7.586488 2.060086 5.159931 4.299954 4.939671 5.424014 3.020586 2.148427 3.443305 1.092203 2.576315 4.572749 4.092775 3.968473 4.787882 4.451477 7.749995 4.161554 6.562324 5.293975 8.728399 8.227724 4.732729 9.927975 9.485269 10.263646 6.218680 6.416128 1.775992 0.000000 10.185094 9.794317 3.804697 5.505183 5.058348 5.607754 6.591665 4.974591 2.144740 3.394565 2.676396 1.085146 3.856989 4.684931 2.148770 3.391624 5.357914 9.666308 6.031189 8.447877 7.246226 10.484448 10.284729 6.333439 11.701141 11.521056 12.174654 7.542765 6.859939 3.348463 2.288107 0.000000 7.809661 10.124062 5.018324 2.939511 4.030877 3.014932 4.637968 5.620855 3.404823 2.146949 4.701687 3.855991 1.084107 2.639250 3.390867 2.149936 3.677702 8.657312 6.054924 7.636274 6.940550 8.813060 9.744525 6.095356 9.940338 10.786305 10.870342 5.903070 4.037103 5.000839 5.535556 4.941044 0.000000 11.204239 11.787570 5.642606 5.825896 5.993243 6.185360 7.566310 6.810181 3.410869 3.882976 4.652800 2.150495 3.393806 5.371862 1.084404 2.154533 6.263649 11.223185 7.720709 10.012679 8.937549 11.817807 12.023466 7.818150 13.028952 13.219499 13.683643 8.647213 7.108985 5.248382 4.625917 2.471591 4.291941 0.000000 10.199360 11.929462 6.104143 4.799254 5.588953 5.196884 6.798487 7.061194 3.895358 3.406768 5.403929 3.396411 2.149129 4.617699 2.155843 1.084260 5.621855 10.802187 7.732137 9.680620 8.816587 11.110758 11.796737 7.723979 12.271807 12.905507 13.120556 7.981010 5.919905 5.875811 5.850419 4.292522 2.473984 2.491089 0.000000 2.854977 3.978103 4.929297 5.228218 6.244511 4.610863 4.382963 3.983646 6.880179 6.520836 6.185006 8.207137 7.600841 5.285715 9.091179 8.822784 5.225889 2.176137 2.747563 1.084707 2.110375 2.821466 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4.927114 6.824270 6.314765 4.164601 7.676787 7.454845 2.779884 4.133275 3.970598 4.020778 3.317071 4.570927 4.519365 5.304491 5.277112 5.229569 5.568872 1.093967 6.711889 4.102116 5.783628 7.311303 6.434132 8.679369 8.324197 4.901753 2.596139 2.807303 5.423631 6.052302 5.763501 5.899760 5.835696 6.369614 1.778751 1.773450 0.000000 5.345162 9.028982 5.581191 2.088284 5.943844 2.604237 4.781835 5.760896 5.701243 4.565179 6.293398 6.635354 4.589652 3.783610 6.661153 5.730625 4.823993 6.937865 5.285056 5.934698 5.928922 6.798734 8.295612 4.617450 7.982380 9.307322 9.164088 6.105334 1.093305 6.695458 7.202478 7.558296 4.024825 7.598344 6.092311 5.402673 6.680015 4.062418 3.999358 5.512748 4.253089 8.102541 10.322803 10.097160 6.178596 6.579426 6.829272 0.000000 6.498210 9.391921 5.231870 2.017619 6.615922 3.212318 5.776710 5.750540 5.436447 4.602064 6.027219 6.169456 4.646426 4.242986 6.216896 5.511781 5.571172 7.653526 5.312776 6.425274 6.283897 7.774416 8.945545 4.303106 9.064973 10.101334 10.149662 7.181209 1.090077 6.689515 6.743416 6.970354 4.387863 7.045999 5.905025 5.797191 7.124098 5.100267 3.918431 5.005745 3.643347 9.322534 11.062769 11.147694 7.359933 7.763253 7.714048 1.788735 0.000000 4.815798 7.754026 4.618326 2.090828 5.978832 2.576788 4.659083 4.724943 5.454648 4.652019 5.660478 6.502285 5.127169 3.794194 6.859902 6.247419 4.801347 5.898982 4.005635 4.710711 4.741528 6.019693 7.210358 3.036706 7.327481 8.346464 8.392488 5.947258 1.092365 6.135838 6.474763 7.254941 4.911889 7.817763 6.838524 4.045498 5.650662 3.818052 2.361512 3.813185 2.786681 7.636193 9.318154 9.397883 5.963992 6.675444 6.455955 1.793583 1.788110 0.000000 C21H21Cl2N3O3 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 0 413.1489999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0684,2.6606,-.2491;-4.1575,-2.7211,-.5388;2.0504,-1.7356,-1.0818;2.7389,1.893,-1.3487;1.9775,-.4363,2.5629;1.9142,1.5599,-.2953;.2644,.7397,1.6469;.7576,-1.7142,-.5591;4.0785,-1.1876,.1427;3.8036,.1605,.4385;2.9887,-2.2063,-.0888;5.4115,-1.6034,.084;4.8588,1.0496,.6665;2.4187,.7062,.5161;6.4587,-.7174,.3297;6.1812,.6155,.6226;1.5267,.2856,1.6662;-3.6717,-.0119,-.3416;-.0778,-1.0376,-1.2733;-2.3954,-.1586,-1.066;-1.4025,-.962,-.6612;-4.1,1.2619,.0768;-4.5353,-1.0753,-.0214;.239,-.3423,-2.5633;-5.2842,1.4796,.7676;-5.7283,-.8894,.6699;-6.099,.3914,1.0647;-.7199,.3261,2.6339;2.1168,2.9038,-2.159;2.4393,-2.4043,.8333;3.4167,-3.143,-.4524;5.6291,-2.6386,-.1579;4.6368,2.0875,.8876;7.4844,-1.0664,.2833;6.9864,1.3169,.8099;-2.2653,.4924,-1.9238;-1.528,-1.5684,.2295;-.0414,1.2539,.8328;-.2297,.6425,-2.5936;-.1611,-.9232,-3.4012;1.3116,-.2272,-2.7004;-5.5605,2.4805,1.0739;-6.3625,-1.7388,.8889;-7.0269,.5427,1.6033;-1.6625,.8248,2.4109;-.3997,.6043,3.6407;-.8725,-.7568,2.6068;1.9754,3.8225,-1.5834;2.8139,3.0803,-2.9782;1.1601,2.5513,-2.5511; 0.2911074 0.0801767 0.0744135 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= 780 RedAO= T EigKep= 1.18D-06 NBF= 780 NBsUse= 774 1.00D-06 EigRej= 9.92D-07 NBFU= 774 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= 792 791 791 791 792 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2123.54699049740 -2123.54699049755 -0.000000000148 -2123.54699050 2 2.116345850037e+03 -1.123606949490e+04 3.874311923620e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323296594 LenY= 11322641304 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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0.78692 0.78702 0.79560 0.79868 0.80334 0.81282 0.81490 0.82161 0.82735 0.83221 0.84229 0.84538 0.85059 0.85363 0.85654 0.86157 0.86219 0.87079 0.87394 0.88175 0.88355 0.89074 0.89543 0.90143 0.90794 0.91724 0.92254 0.92663 0.92960 0.93865 0.94548 0.94695 0.95074 0.95630 0.95756 0.96319 0.96538 0.97204 0.97865 0.98841 0.99645 0.99827 1.00264 1.00932 1.02174 1.02457 1.02766 1.03210 1.03561 1.04078 1.04831 1.05171 1.05745 1.06701 1.07201 1.07848 1.08141 1.08894 1.09146 1.10254 1.11221 1.11473 1.12196 1.12918 1.13788 1.15194 1.16683 1.17064 1.18422 1.19012 1.19932 1.20317 1.21880 1.23152 1.23509 1.24173 1.25228 1.26046 1.26385 1.27366 1.28007 1.28578 1.29580 1.30359 1.30886 1.31795 1.32864 1.33786 1.34276 1.35050 1.36060 1.37358 1.38864 1.40677 1.41229 1.41899 1.43238 1.43881 1.44343 1.45363 1.46618 1.47656 1.48172 1.48592 1.49073 1.49424 1.50466 1.50804 1.51518 1.52304 1.52942 1.53671 1.54295 1.55459 1.56359 1.56840 1.57033 1.57670 1.58018 1.58368 1.58601 1.58909 1.59127 1.59809 1.60364 1.61009 1.61476 1.62633 1.63688 1.64948 1.65209 1.65964 1.66362 1.67038 1.67324 1.67893 1.68709 1.69239 1.69736 1.71523 1.71868 1.72060 1.72640 1.73157 1.73682 1.74675 1.75205 1.75361 1.76368 1.77118 1.78426 1.79477 1.79735 1.80387 1.81315 1.82288 1.82515 1.83290 1.83941 1.84664 1.86100 1.86541 1.87397 1.88186 1.89570 1.89942 1.90209 1.90765 1.91265 1.92016 1.92119 1.92777 1.92989 1.94855 1.95019 1.95054 1.96129 1.96927 1.97305 1.98436 1.98598 1.99156 1.99513 2.00281 2.01499 2.01567 2.03207 2.03446 2.05054 2.05810 2.07268 2.07610 2.09264 2.10166 2.10977 2.11781 2.13210 2.13341 2.14792 2.15471 2.15583 2.16632 2.17633 2.18326 2.19912 2.20889 2.22525 2.24379 2.25214 2.25967 2.27424 2.28192 2.28931 2.29914 2.30798 2.30969 2.31712 2.33021 2.34747 2.35376 2.35795 2.37449 2.38065 2.40097 2.40322 2.41774 2.42680 2.42890 2.43525 2.44894 2.47097 2.48204 2.48932 2.49456 2.50567 2.51308 2.52552 2.52863 2.53634 2.54296 2.54567 2.55730 2.56168 2.56825 2.58713 2.58909 2.60219 2.60824 2.61068 2.61678 2.62533 2.62926 2.64933 2.65145 2.66107 2.66860 2.68204 2.68538 2.70135 2.70539 2.71028 2.71221 2.71508 2.72439 2.73618 2.74692 2.75137 2.75436 2.76334 2.76986 2.77340 2.78013 2.78291 2.79111 2.79605 2.79954 2.80214 2.80778 2.81054 2.81919 2.82832 2.83620 2.84214 2.85246 2.86904 2.87550 2.89002 2.89573 2.90421 2.91523 2.93488 2.94342 2.95405 2.96371 2.97930 2.98769 2.99325 3.00727 3.01518 3.02918 3.03750 3.04263 3.06125 3.06866 3.08300 3.08418 3.10390 3.12744 3.13433 3.14269 3.15178 3.15934 3.16078 3.17562 3.19656 3.21111 3.22902 3.25159 3.26865 3.27028 3.28583 3.31519 3.33745 3.35125 3.35512 3.38004 3.39066 3.39696 3.41294 3.44165 3.44855 3.54105 3.54735 3.55515 3.57962 3.58297 3.60441 3.62306 3.64572 3.66604 3.70154 3.71716 3.77782 3.78299 3.79535 3.81957 3.82847 3.84022 3.85206 3.87856 3.89676 3.94221 3.96884 4.00922 4.01403 4.03118 4.03565 4.04300 4.04685 4.08218 4.09438 4.09843 4.11619 4.12442 4.18692 4.28015 4.30749 4.36583 4.37863 4.38959 4.49899 4.70170 4.79203 4.81810 4.85338 4.88014 5.01254 5.06939 5.14438 5.18471 5.28206 5.46769 5.48308 5.74844 5.77962 5.85486 9.80050 9.82168 23.47822 23.61354 23.82670 23.86391 23.87152 23.87991 23.92356 23.93476 23.94058 23.95337 23.96681 23.97243 23.98547 23.99627 24.02643 24.05602 24.08341 24.09714 24.15701 24.18861 24.24846 25.89375 25.97096 26.25832 26.30297 26.65651 26.77186 35.56309 35.58780 35.66711 49.93826 49.97302 50.06484 215.79811 215.82223 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 Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.291403 0.397628 0.194114 0.205943 -0.393102 -0.361600 -0.100155 -0.370034 0.500496 0.591200 -0.487508 -0.205207 -0.249642 0.032980 -0.340270 -0.295470 -0.801271 0.576062 0.375513 -1.072627 -0.268020 0.056457 0.011153 -0.601476 -0.172847 -0.423794 -0.421131 -0.270009 -0.275174 0.206959 0.183539 0.155175 0.155633 0.161313 0.162171 0.197294 0.168138 0.309519 0.171316 0.197616 0.189181 0.184667 0.182724 0.177892 0.185657 0.179687 0.178427 0.175959 0.185587 0.167932 -0.00000 -4.1731 4.0415 -2.9695 6.5243 -149.6738 -176.9230 -188.0401 -3.0685 -19.2580 -1.0290 21.8719 -5.3774 -16.4945 -3.0685 -19.2580 -1.0290 -44.7251 25.8254 -63.6313 54.7847 15.2455 63.0879 -49.6001 33.9982 -11.9356 1.2807 -12548.5803 -2793.8758 -1887.2730 -183.8833 -455.9304 -7.5666 -53.0646 -155.6410 -14.3418 -2772.8429 -2932.4546 -761.0896 65.7489 -78.8582 65.7218 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-05-05T00:00:00.000 0 Wavefunction fenaminstrobin CONF85 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2123.5469905 RMSD=4.340e-10 Dipole=-1.6849182,-1.5782521,1.1220271 Quadrupole=16.3831051,-4.0465336,-12.3365715,1.2853531,14.3252574,-0.9158243 PG=C01 [X(C21H21Cl2N3O3)] 0 -3.0508743813 -2.6416524458 0.190469612 0 -3.9899592108 2.7570268445 0.6428917394 0 2.1884034 1.5837715572 1.1485100616 0 2.7759465797 -2.0689288473 1.3055632274 0 2.0780317169 0.3970621009 -2.5334031162 0 1.9604658803 -1.6816152415 0.2636867892 0 0.3332969241 -0.7579507039 -1.6510334369 0 0.8952923875 1.6140152682 0.6269632137 0 4.2000634651 1.0167674937 -0.0943245707 0 3.8876363774 -0.3136758722 -0.4300864009 0 3.139038073 2.0578515656 0.1689942547 0 5.5441253445 1.3934458842 -0.024774561 0 4.9177044791 -1.2245554937 -0.6859509471 0 2.4881576188 -0.8182293554 -0.5223628516 0 6.5661648154 0.4865195269 -0.2982648389 0 6.2516235444 -0.8287385094 -0.630624708 0 1.6077428244 -0.3386331811 -1.6581930855 0 -3.5796444589 0.0425012843 0.3639341206 0 0.0417400913 0.9396232974 1.3215584586 0 -2.2994705384 0.1319512874 1.0908068501 0 -1.2848585684 0.9192426634 0.7090849199 0 -4.0433036488 -1.2057900511 -0.0919769679 0 -4.4134591029 1.1386459971 0.0767685266 0 0.3395163997 0.1973966824 2.5897675157 0 -5.2334047814 -1.3697220284 -0.7876404617 0 -5.61148552 1.0067376638 -0.6182715861 0 -6.0177125633 -0.2508244246 -1.0509738765 0 -0.6395331837 -0.2877404381 -2.6239800555 0 2.1263700154 -3.085934479 2.0859317638 0 2.5949385772 2.298675514 -0.7461098518 0 3.5930565502 2.9710415327 0.5599656222 0 5.7903905513 2.4145210206 0.2478077784 0 4.6668534559 -2.2487196083 -0.937843297 0 7.601141569 0.8053648751 -0.2426584339 0 7.0370199995 -1.5463569008 -0.8399001709 0 -2.1871680853 -0.5478641274 1.9285589008 0 -1.3937420472 1.5554354925 -0.16287277 0 0.013661278 -1.2876705351 -0.852378831 0 -0.1562692387 -0.7745117641 2.5910318841 0 -0.0439510917 0.7637273868 3.4452058235 0 1.4086158613 0.0485691011 2.7220734168 0 -5.5374440273 -2.3528374581 -1.123421404 0 -6.221906085 1.8795702569 -0.8109817381 0 -6.9496568525 -0.3601401004 -1.5927412898 0 -1.59550222 -0.7665338022 -2.4149109007 0 -0.3275396992 -0.5443755655 -3.6390590318 0 -0.7619656916 0.7977123459 -2.5642578816 0 1.9592425766 -3.9826593594 1.483213305 0 2.8185923444 -3.3062411056 2.8986814504 0 1.1799717232 -2.7189668944 2.4895719436 Gaussian 16 5-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C21H21Cl2N3O3)] 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 0 413.1489999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0509,-2.6417,.1905;-3.99,2.757,.6429;2.1884,1.5838,1.1485;2.7759,-2.0689,1.3056;2.078,.3971,-2.5334;1.9605,-1.6816,.2637;.3333,-.758,-1.651;.8953,1.614,.627;4.2001,1.0168,-.0943;3.8876,-.3137,-.4301;3.139,2.0579,.169;5.5441,1.3934,-.0248;4.9177,-1.2246,-.686;2.4882,-.8182,-.5224;6.5662,.4865,-.2983;6.2516,-.8287,-.6306;1.6077,-.3386,-1.6582;-3.5796,.0425,.3639;.0417,.9396,1.3216;-2.2995,.132,1.0908;-1.2849,.9192,.7091;-4.0433,-1.2058,-.092;-4.4135,1.1386,.0768;.3395,.1974,2.5898;-5.2334,-1.3697,-.7876;-5.6115,1.0067,-.6183;-6.0177,-.2508,-1.051;-.6395,-.2877,-2.624;2.1264,-3.0859,2.0859;2.5949,2.2987,-.7461;3.5931,2.971,.56;5.7904,2.4145,.2478;4.6669,-2.2487,-.9378;7.6011,.8054,-.2427;7.037,-1.5464,-.8399;-2.1872,-.5479,1.9286;-1.3937,1.5554,-.1629;.0137,-1.2877,-.8524;-.1563,-.7745,2.591;-.044,.7637,3.4452;1.4086,.0486,2.7221;-5.5374,-2.3528,-1.1234;-6.2219,1.8796,-.811;-6.9497,-.3601,-1.5927;-1.5955,-.7665,-2.4149;-.3275,-.5444,-3.6391;-.762,.7977,-2.5643;1.9592,-3.9827,1.4832;2.8186,-3.3062,2.8987;1.18,-2.719,2.4896; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fenaminstrobin/octa #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 fenaminstrobin CONF85 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 809 A 780 A 780 1246 809 113 113 3121.9285595265 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 -0.0643479081 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.498391 0.000000 6.798682 6.309068 0.000000 5.960142 8.337054 3.702984 0.000000 6.554307 7.244225 3.870006 4.615827 0.000000 5.102996 7.433229 3.390814 1.378596 3.486894 0.000000 4.288599 6.025587 4.094207 4.052982 2.270844 2.677123 0.000000 5.820092 5.017212 1.394655 4.190637 3.587166 3.482491 3.336365 0.000000 8.126576 8.405264 2.431647 3.675502 3.291832 3.524945 4.530436 3.434891 0.000000 7.344896 8.522735 2.996609 2.707258 2.864220 2.463040 3.784365 3.713148 1.407276 0.000000 7.771796 7.178860 1.444960 4.295805 3.344683 3.921940 4.371891 2.332621 1.509625 2.558015 0.000000 9.497493 9.654217 3.560013 4.628245 4.393154 4.730943 5.867364 4.699475 1.397579 2.412985 2.502684 0.000000 8.140917 9.847096 4.324469 3.044047 3.755857 3.139423 4.708067 5.095196 2.426635 1.398645 3.829985 2.771911 0.000000 5.874851 7.490412 2.941305 2.233469 2.385250 1.281315 2.433301 3.126337 2.545791 1.490513 3.028772 3.805002 2.468716 0.000000 10.124809 10.838484 4.739400 4.844413 5.014697 5.121432 6.498256 5.855432 2.433350 2.798608 3.799028 1.393512 2.407384 4.287509 0.000000 9.513008 10.925638 5.049285 4.167400 4.747844 4.465560 6.006067 6.019872 2.811122 2.427744 4.319720 2.409504 1.392506 3.765037 1.392589 0.000000 5.515811 6.797968 3.451143 3.625255 1.236290 2.370999 1.341675 3.089071 3.317065 2.589746 3.380328 4.600354 3.561735 1.515009 5.207325 4.781394 0.000000 2.741235 2.759497 6.021748 6.763013 6.366284 5.803055 4.473469 4.750147 7.853856 7.517820 7.017146 9.231431 8.655208 6.192302 10.177087 9.919780 5.580614 0.000000 4.865096 4.474164 2.247896 4.065406 4.393357 3.416357 3.435559 1.290666 4.393442 4.407940 3.488853 5.682852 5.699894 3.532004 6.737748 6.745426 3.600725 3.851792 0.000000 3.011327 3.154267 4.717216 5.536231 5.689262 4.703213 3.903982 3.552207 6.665687 6.386861 5.842620 8.022337 7.555435 5.140675 8.980798 8.775390 4.800497 1.474853 2.487337 0.000000 4.008460 3.270994 3.563459 5.076918 4.700578 4.182699 3.316860 2.289653 5.544308 5.438061 4.599890 6.884652 6.709231 4.332542 7.927204 7.851676 3.943780 2.480695 1.461302 1.339767 0.000000 1.768161 4.030731 6.939354 7.014293 6.782363 6.033088 4.667531 5.732182 8.537732 7.988116 7.893383 9.933747 8.980692 6.557089 10.745571 10.315902 5.927843 1.407503 4.825812 2.495893 3.573022 0.000000 4.019978 1.766070 6.703085 7.967812 7.035794 6.972498 5.395746 5.358314 8.616084 8.442412 7.608788 9.961361 9.655935 7.198655 11.005365 10.868072 6.437959 1.406856 4.630109 2.551599 3.199391 2.379469 0.000000 5.031062 5.393180 2.723535 3.566736 5.413795 3.401296 4.347082 2.483605 4.772792 4.687203 4.142313 5.945950 5.806211 3.915803 6.869896 6.810058 4.465523 4.509784 1.499308 3.035691 2.587783 5.326331 5.458195 0.000000 2.708864 4.541215 8.219187 8.307834 7.721808 7.276973 5.666382 6.961661 9.755324 9.188932 9.097319 11.152229 10.152656 7.745776 11.954705 11.498834 6.972970 2.460777 6.132614 3.793621 4.803183 1.388223 2.776945 6.702253 0.000000 4.530071 2.698776 8.018276 9.138374 7.947837 8.083288 6.286586 6.652635 9.825534 9.592300 8.848519 11.178078 10.763229 8.303248 12.192957 12.004269 7.416786 2.454151 5.977157 3.828269 4.526503 2.762510 1.391312 6.808889 2.412300 0.000000 4.007414 4.003515 8.691594 9.283707 8.255812 8.211384 6.399420 7.354097 10.340450 9.924988 9.521785 11.723174 10.984750 8.541148 12.627914 12.290130 7.650098 2.834110 6.615364 4.308023 5.183317 2.393726 2.403344 7.339636 1.391551 1.390580 0.000000 4.390512 5.582868 5.072619 5.502676 2.803982 4.128135 1.454002 4.067062 5.614499 5.030816 5.251677 6.915193 5.959570 3.805347 7.611210 7.194038 2.446545 4.204872 4.187819 4.090376 3.603134 4.340450 4.855012 5.327012 5.064236 5.515329 5.603617 0.000000 5.531186 8.580912 4.763272 1.437089 5.785487 2.306559 4.753896 5.072836 5.087817 4.137369 5.581996 6.016725 4.351967 3.475137 6.177265 5.430684 4.672805 6.731344 4.597289 5.561756 5.438164 6.807577 8.040720 3.771864 8.085115 9.161719 9.176280 6.137050 0.000000 7.560372 6.745390 2.065416 4.828881 2.660403 4.155112 3.908564 2.289735 2.155119 2.931777 1.091538 3.168196 4.220429 3.126749 4.388065 4.813045 2.960042 6.666933 3.555432 5.658993 4.367294 7.534947 7.151254 4.542068 8.645335 8.308480 8.987249 4.547280 6.101970 0.000000 8.705210 7.586488 2.060086 5.159931 4.299954 4.939671 5.424014 3.020586 2.148427 3.443305 1.092203 2.576315 4.572749 4.092775 3.968473 4.787882 4.451477 7.749995 4.161554 6.562324 5.293975 8.728399 8.227724 4.732729 9.927975 9.485269 10.263646 6.218680 6.416128 1.775992 0.000000 10.185094 9.794317 3.804697 5.505183 5.058348 5.607754 6.591665 4.974591 2.144740 3.394565 2.676396 1.085146 3.856989 4.684931 2.148770 3.391624 5.357914 9.666308 6.031189 8.447877 7.246226 10.484448 10.284729 6.333439 11.701141 11.521056 12.174654 7.542765 6.859939 3.348463 2.288107 0.000000 7.809661 10.124062 5.018324 2.939511 4.030877 3.014932 4.637968 5.620855 3.404823 2.146949 4.701687 3.855991 1.084107 2.639250 3.390867 2.149936 3.677702 8.657312 6.054924 7.636274 6.940550 8.813060 9.744525 6.095356 9.940338 10.786305 10.870342 5.903070 4.037103 5.000839 5.535556 4.941044 0.000000 11.204239 11.787570 5.642606 5.825896 5.993243 6.185360 7.566310 6.810181 3.410869 3.882976 4.652800 2.150495 3.393806 5.371862 1.084404 2.154533 6.263649 11.223185 7.720709 10.012679 8.937549 11.817807 12.023466 7.818150 13.028952 13.219499 13.683643 8.647213 7.108985 5.248382 4.625917 2.471591 4.291941 0.000000 10.199360 11.929462 6.104143 4.799254 5.588953 5.196884 6.798487 7.061194 3.895358 3.406768 5.403929 3.396411 2.149129 4.617699 2.155843 1.084260 5.621855 10.802187 7.732137 9.680620 8.816587 11.110758 11.796737 7.723979 12.271807 12.905507 13.120556 7.981010 5.919905 5.875811 5.850419 4.292522 2.473984 2.491089 0.000000 2.854977 3.978103 4.929297 5.228218 6.244511 4.610863 4.382963 3.983646 6.880179 6.520836 6.185006 8.207137 7.600841 5.285715 9.091179 8.822784 5.225889 2.176137 2.747563 1.084707 2.110375 2.821466 3.351092 2.716016 4.163262 4.541925 4.861987 4.815439 5.007312 6.174559 6.904110 8.674220 7.621469 10.117135 9.682303 0.000000 4.526200 2.972107 3.814747 5.716522 4.360557 4.680936 3.247929 2.422179 5.620100 5.608738 4.572598 6.941132 6.916380 4.564281 8.032498 8.022138 3.851284 2.710104 2.154848 2.101990 1.084854 3.827476 3.057750 3.524980 4.867226 4.277595 5.043055 3.165940 6.244247 4.099042 5.233985 7.246961 7.197430 9.026456 9.008731 3.070420 0.000000 3.508871 5.884249 4.120466 3.591281 3.150522 2.278342 1.010257 3.374242 4.838496 4.016800 4.690810 6.201560 4.907272 2.540161 6.811027 6.258751 2.022648 4.020027 3.112496 3.337945 2.999131 4.128423 5.133198 3.762975 5.248107 6.079588 6.123068 2.136608 4.041158 4.419973 5.739636 6.948902 4.752170 7.894455 7.028132 3.622786 3.246453 0.000000 4.198530 5.564548 3.624894 3.453380 5.711788 3.274132 4.270254 3.266253 5.421942 5.068797 4.974696 6.636037 6.056927 4.085111 7.424914 7.172385 4.621433 4.164970 2.142202 2.768693 2.772047 4.742739 5.301449 1.091060 6.127561 6.575094 6.920619 5.259928 3.287589 5.305671 5.675548 7.143066 6.155385 8.408521 8.006900 2.148206 3.813658 3.485583 0.000000 5.588516 5.234232 3.306159 4.533634 6.354606 4.485471 5.331930 3.089929 5.532085 5.624595 4.747604 6.607867 6.755572 4.965457 7.601582 7.666981 5.476127 4.745053 2.132642 3.321100 3.008387 5.690824 5.529876 1.095241 7.028444 6.896981 7.545248 6.188321 4.623615 5.185261 5.140493 6.854781 7.104762 8.488199 8.592949 2.934939 3.932807 4.762435 1.763068 0.000000 5.790800 6.387750 2.332599 2.891348 5.309388 3.056426 4.575024 2.665260 4.081873 4.026522 3.681004 5.143569 5.054620 3.527480 5.992875 5.955248 4.401853 5.517572 2.150295 4.051899 3.473471 6.262246 6.487100 1.087487 7.645004 7.833123 8.335219 5.734833 3.277951 4.301004 4.241148 5.560546 5.411898 6.907224 6.849115 3.730290 4.294970 4.063021 1.772992 1.773224 0.000000 2.827146 5.623636 8.963665 8.665624 8.218605 7.654624 6.106360 7.757568 10.355304 9.668042 9.818648 11.749164 10.524948 8.193081 12.459542 11.897388 7.442896 3.432616 6.924270 4.643431 5.670015 2.147569 3.859308 7.404737 1.082453 3.398147 2.157398 5.523209 8.340949 9.376278 10.702501 12.366399 10.206516 13.541507 12.603489 4.878203 5.776462 5.658870 6.726464 7.795114 8.294717 0.000000 5.612468 2.804508 8.640626 10.051456 8.605436 8.988224 7.115679 7.265860 10.482150 10.351727 9.413788 11.802285 11.564694 9.122863 12.873936 12.765438 8.181784 3.425901 6.683150 4.696432 5.254262 3.844831 2.146520 7.579384 3.396407 1.082399 2.153572 6.256763 10.136176 8.827038 9.970170 12.070728 11.645770 13.876367 13.694413 5.447626 4.882241 6.993957 7.443776 7.584680 8.605807 4.298765 0.000000 4.856505 4.845059 9.736395 10.291136 9.108093 9.196897 7.294043 8.388540 11.333904 10.899580 10.522935 12.713307 11.933304 9.509358 13.604041 13.244586 8.557677 3.917612 7.685191 5.391458 6.247012 3.378507 3.386137 8.422367 2.147781 2.146776 1.083505 6.394244 10.165474 9.944113 11.264090 13.167960 11.787236 14.659702 14.057063 5.925883 6.048317 7.063728 7.989104 8.621645 9.415168 2.487056 2.481345 0.000000 3.524512 5.243955 5.704371 5.886232 3.855236 4.545016 2.074572 4.596093 6.492601 5.848882 6.088480 7.832787 6.754328 4.501187 8.524268 8.047666 3.319111 3.509037 4.421848 3.686856 3.563382 3.403043 4.216522 5.451630 4.030655 4.743472 4.656418 1.089417 6.284070 5.453458 7.052695 8.471162 6.602704 9.579551 8.809610 4.389033 3.240976 2.302715 5.208735 6.252198 6.006474 4.441082 5.565794 5.432135 0.000000 5.145912 6.530519 5.812039 6.033670 2.809903 4.664730 2.105841 4.934867 5.958314 5.302682 5.769750 7.162029 6.057729 4.209150 7.729606 7.239954 2.776955 5.190815 5.190987 5.168903 4.686683 5.179398 5.773619 6.308207 5.734047 6.281018 6.257989 1.092514 6.727311 4.999297 6.735061 7.828913 5.928349 8.730482 7.942040 5.869974 4.198793 2.904220 6.236692 7.209602 6.620410 6.061524 6.972596 6.933527 1.776407 0.000000 4.965567 4.954257 4.806996 5.975782 2.868285 4.642841 2.110371 3.687377 5.547097 5.235329 4.927114 6.824270 6.314765 4.164601 7.676787 7.454845 2.779884 4.133275 3.970598 4.020778 3.317071 4.570927 4.519365 5.304491 5.277112 5.229569 5.568872 1.093967 6.711889 4.102116 5.783628 7.311303 6.434132 8.679369 8.324197 4.901753 2.596139 2.807303 5.423631 6.052302 5.763501 5.899760 5.835696 6.369614 1.778751 1.773450 0.000000 5.345162 9.028982 5.581191 2.088284 5.943844 2.604237 4.781835 5.760896 5.701243 4.565179 6.293398 6.635354 4.589652 3.783610 6.661153 5.730625 4.823993 6.937865 5.285056 5.934698 5.928922 6.798734 8.295612 4.617450 7.982380 9.307322 9.164088 6.105334 1.093305 6.695458 7.202478 7.558296 4.024825 7.598344 6.092311 5.402673 6.680015 4.062418 3.999358 5.512748 4.253089 8.102541 10.322803 10.097160 6.178596 6.579426 6.829272 0.000000 6.498210 9.391921 5.231870 2.017619 6.615922 3.212318 5.776710 5.750540 5.436447 4.602064 6.027219 6.169456 4.646426 4.242986 6.216896 5.511781 5.571172 7.653526 5.312776 6.425274 6.283897 7.774416 8.945545 4.303106 9.064973 10.101334 10.149662 7.181209 1.090077 6.689515 6.743416 6.970354 4.387863 7.045999 5.905025 5.797191 7.124098 5.100267 3.918431 5.005745 3.643347 9.322534 11.062769 11.147694 7.359933 7.763253 7.714048 1.788735 0.000000 4.815798 7.754026 4.618326 2.090828 5.978832 2.576788 4.659083 4.724943 5.454648 4.652019 5.660478 6.502285 5.127169 3.794194 6.859902 6.247419 4.801347 5.898982 4.005635 4.710711 4.741528 6.019693 7.210358 3.036706 7.327481 8.346464 8.392488 5.947258 1.092365 6.135838 6.474763 7.254941 4.911889 7.817763 6.838524 4.045498 5.650662 3.818052 2.361512 3.813185 2.786681 7.636193 9.318154 9.397883 5.963992 6.675444 6.455955 1.793583 1.788110 0.000000 C21H21Cl2N3O3 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 0 413.1489999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0684,2.6606,-.2491;-4.1575,-2.7211,-.5388;2.0504,-1.7356,-1.0818;2.7389,1.893,-1.3487;1.9775,-.4363,2.5629;1.9142,1.5599,-.2953;.2644,.7397,1.6469;.7576,-1.7142,-.5591;4.0785,-1.1876,.1427;3.8036,.1605,.4385;2.9887,-2.2063,-.0888;5.4115,-1.6034,.084;4.8588,1.0496,.6665;2.4187,.7062,.5161;6.4587,-.7174,.3297;6.1812,.6155,.6226;1.5267,.2856,1.6662;-3.6717,-.0119,-.3416;-.0778,-1.0376,-1.2733;-2.3954,-.1586,-1.066;-1.4025,-.962,-.6612;-4.1,1.2619,.0768;-4.5353,-1.0753,-.0214;.239,-.3423,-2.5633;-5.2842,1.4796,.7676;-5.7283,-.8894,.6699;-6.099,.3914,1.0647;-.7199,.3261,2.6339;2.1168,2.9038,-2.159;2.4393,-2.4043,.8333;3.4167,-3.143,-.4524;5.6291,-2.6386,-.1579;4.6368,2.0875,.8876;7.4844,-1.0664,.2833;6.9864,1.3169,.8099;-2.2653,.4924,-1.9238;-1.528,-1.5684,.2295;-.0414,1.2539,.8328;-.2297,.6425,-2.5936;-.1611,-.9232,-3.4012;1.3116,-.2272,-2.7004;-5.5605,2.4805,1.0739;-6.3625,-1.7388,.8889;-7.0269,.5427,1.6033;-1.6625,.8248,2.4109;-.3997,.6043,3.6407;-.8725,-.7568,2.6068;1.9754,3.8225,-1.5834;2.8139,3.0803,-2.9782;1.1601,2.5513,-2.5511; 0.2911074 0.0801767 0.0744135 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= 780 RedAO= T EigKep= 1.18D-06 NBF= 780 NBsUse= 774 1.00D-06 EigRej= 9.92D-07 NBFU= 774 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= 792 791 791 791 792 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2123.54699049740 -2123.54699049743 -0.000000000025 -2123.54699050 2 2.116345850037e+03 -1.123606949490e+04 3.874311923619e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323296594 LenY= 11322641304 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 3.8834 319.27 0.1019 0.000 113 114 0.62874 113 115 0.30638 -2123.40427821 2 Singlet-A 4.2395 292.45 0.6345 0.000 113 114 -0.30026 113 115 0.62417 3 Singlet-A 4.3962 282.02 0.0563 0.000 107 114 0.11562 111 114 0.11668 112 114 0.64258 112 115 0.14881 4 Singlet-A 4.4655 277.65 0.0078 0.000 106 114 0.22140 106 115 0.15390 107 114 0.22398 107 115 0.13913 108 114 -0.19420 108 115 -0.13356 109 114 0.10640 109 115 0.10281 110 114 0.16354 110 115 0.11016 111 114 0.39559 111 115 0.17446 112 114 -0.20772 5 Singlet-A 4.4953 275.81 0.0046 0.000 110 114 0.46241 110 115 -0.22940 111 114 -0.24320 111 115 0.11512 113 116 -0.35560 6 Singlet-A 4.5781 270.82 0.0443 0.000 106 114 -0.22265 106 115 -0.16007 107 114 -0.21922 107 115 -0.15285 108 114 0.11176 109 114 -0.30904 110 114 0.20131 111 114 0.38070 111 115 0.11686 112 115 0.14581 7 Singlet-A 4.6387 267.28 0.0308 0.000 107 114 -0.17565 107 115 -0.12795 108 114 0.16955 109 114 0.45991 111 114 0.15387 111 115 0.10555 112 114 0.11336 112 115 -0.34555 8 Singlet-A 4.7717 259.83 0.0403 0.000 106 114 -0.11566 109 114 0.33792 109 115 0.14936 112 115 0.54902 9 Singlet-A 4.8076 257.89 0.0422 0.000 110 114 0.38024 111 114 -0.16534 113 116 0.54122 10 Singlet-A 4.8900 253.54 0.0007 0.000 105 114 0.23124 107 114 -0.15948 108 114 -0.19762 109 115 -0.15715 110 114 -0.14321 110 115 0.15687 111 114 -0.16790 111 115 0.49483 PT41892.700S Thu May 5 03:37:47 2022 -101.56487 -101.56103 -19.18400 -19.17256 -19.10195 -14.38416 -14.36595 -14.34117 -10.28565 -10.25338 -10.25315 -10.23324 -10.22332 -10.22306 -10.21864 -10.21517 -10.19741 -10.19606 -10.19495 -10.19442 -10.19380 -10.19300 -10.19196 -10.18886 -10.18149 -10.17874 -10.17808 -10.17746 -10.16721 -9.47962 -9.47580 -7.24407 -7.24038 -7.23458 -7.23408 -7.23074 -7.23015 -1.11277 -1.09622 -1.04999 -0.93396 -0.91962 -0.90204 -0.89442 -0.88131 -0.86273 -0.83455 -0.81260 -0.77794 -0.76375 -0.75177 -0.74310 -0.72975 -0.72308 -0.69301 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0.55735 0.56180 0.56467 0.56645 0.57164 0.57654 0.58397 0.58791 0.59139 0.59364 0.60266 0.60778 0.61242 0.61268 0.61939 0.62439 0.62750 0.63031 0.63780 0.64139 0.64352 0.64627 0.65011 0.65503 0.66485 0.66741 0.67365 0.67730 0.68041 0.68463 0.68848 0.69490 0.69742 0.70144 0.70257 0.70773 0.71213 0.71532 0.71741 0.72111 0.72268 0.72362 0.73100 0.73476 0.73868 0.74441 0.74679 0.75253 0.75590 0.75945 0.76267 0.76474 0.78030 0.78153 0.78692 0.78702 0.79560 0.79868 0.80334 0.81282 0.81490 0.82161 0.82735 0.83221 0.84229 0.84538 0.85059 0.85363 0.85654 0.86157 0.86219 0.87079 0.87394 0.88175 0.88355 0.89074 0.89543 0.90143 0.90794 0.91724 0.92254 0.92663 0.92960 0.93865 0.94548 0.94695 0.95074 0.95630 0.95756 0.96319 0.96538 0.97204 0.97865 0.98841 0.99645 0.99827 1.00264 1.00932 1.02174 1.02457 1.02766 1.03210 1.03561 1.04078 1.04831 1.05171 1.05745 1.06701 1.07201 1.07848 1.08141 1.08894 1.09146 1.10254 1.11221 1.11473 1.12196 1.12918 1.13788 1.15194 1.16683 1.17064 1.18422 1.19012 1.19932 1.20317 1.21880 1.23152 1.23509 1.24173 1.25228 1.26046 1.26385 1.27366 1.28007 1.28578 1.29580 1.30359 1.30886 1.31795 1.32864 1.33786 1.34276 1.35050 1.36060 1.37358 1.38864 1.40677 1.41229 1.41899 1.43238 1.43881 1.44343 1.45363 1.46618 1.47656 1.48172 1.48592 1.49073 1.49424 1.50466 1.50804 1.51518 1.52304 1.52942 1.53671 1.54295 1.55459 1.56359 1.56840 1.57033 1.57670 1.58018 1.58368 1.58601 1.58909 1.59127 1.59809 1.60364 1.61009 1.61476 1.62633 1.63688 1.64948 1.65209 1.65964 1.66362 1.67038 1.67324 1.67893 1.68709 1.69239 1.69736 1.71523 1.71868 1.72060 1.72640 1.73157 1.73682 1.74675 1.75205 1.75361 1.76368 1.77118 1.78426 1.79477 1.79735 1.80387 1.81315 1.82288 1.82515 1.83290 1.83941 1.84664 1.86100 1.86541 1.87397 1.88186 1.89570 1.89942 1.90209 1.90765 1.91265 1.92016 1.92119 1.92777 1.92989 1.94855 1.95019 1.95054 1.96129 1.96927 1.97305 1.98436 1.98598 1.99156 1.99513 2.00281 2.01499 2.01567 2.03207 2.03446 2.05054 2.05810 2.07268 2.07610 2.09264 2.10166 2.10977 2.11781 2.13210 2.13341 2.14792 2.15471 2.15583 2.16632 2.17633 2.18326 2.19912 2.20889 2.22525 2.24379 2.25214 2.25967 2.27424 2.28192 2.28931 2.29914 2.30798 2.30969 2.31712 2.33021 2.34747 2.35376 2.35795 2.37449 2.38065 2.40097 2.40322 2.41774 2.42680 2.42890 2.43525 2.44894 2.47097 2.48204 2.48932 2.49456 2.50567 2.51308 2.52552 2.52863 2.53634 2.54296 2.54567 2.55730 2.56168 2.56825 2.58713 2.58909 2.60219 2.60824 2.61068 2.61678 2.62533 2.62926 2.64933 2.65145 2.66107 2.66860 2.68204 2.68538 2.70135 2.70539 2.71028 2.71221 2.71508 2.72439 2.73618 2.74692 2.75137 2.75436 2.76334 2.76986 2.77340 2.78013 2.78291 2.79111 2.79605 2.79954 2.80214 2.80778 2.81054 2.81919 2.82832 2.83620 2.84214 2.85246 2.86904 2.87550 2.89002 2.89573 2.90421 2.91523 2.93488 2.94342 2.95405 2.96371 2.97930 2.98769 2.99325 3.00727 3.01518 3.02918 3.03750 3.04263 3.06125 3.06866 3.08300 3.08418 3.10390 3.12744 3.13433 3.14269 3.15178 3.15934 3.16078 3.17562 3.19656 3.21111 3.22902 3.25159 3.26865 3.27028 3.28583 3.31519 3.33745 3.35125 3.35512 3.38004 3.39066 3.39696 3.41294 3.44165 3.44855 3.54105 3.54735 3.55515 3.57962 3.58297 3.60441 3.62306 3.64572 3.66604 3.70154 3.71716 3.77782 3.78299 3.79535 3.81957 3.82847 3.84022 3.85206 3.87856 3.89676 3.94221 3.96884 4.00922 4.01403 4.03118 4.03565 4.04300 4.04685 4.08218 4.09438 4.09843 4.11619 4.12442 4.18692 4.28015 4.30749 4.36583 4.37863 4.38959 4.49899 4.70170 4.79203 4.81810 4.85338 4.88014 5.01254 5.06939 5.14438 5.18471 5.28206 5.46769 5.48308 5.74844 5.77962 5.85486 9.80050 9.82168 23.47822 23.61354 23.82670 23.86391 23.87152 23.87991 23.92356 23.93476 23.94058 23.95337 23.96681 23.97243 23.98547 23.99627 24.02643 24.05602 24.08341 24.09714 24.15701 24.18861 24.24846 25.89375 25.97096 26.25832 26.30297 26.65651 26.77186 35.56309 35.58780 35.66711 49.93826 49.97302 50.06484 215.79811 215.82223 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 Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.291403 0.397628 0.194114 0.205943 -0.393102 -0.361600 -0.100155 -0.370034 0.500496 0.591200 -0.487508 -0.205207 -0.249642 0.032980 -0.340270 -0.295470 -0.801271 0.576062 0.375513 -1.072627 -0.268020 0.056457 0.011153 -0.601476 -0.172847 -0.423794 -0.421131 -0.270009 -0.275174 0.206959 0.183539 0.155175 0.155633 0.161313 0.162171 0.197294 0.168138 0.309519 0.171316 0.197616 0.189181 0.184667 0.182724 0.177892 0.185657 0.179687 0.178427 0.175959 0.185587 0.167932 -0.00000 -4.1731 4.0415 -2.9695 6.5243 -149.6738 -176.9230 -188.0401 -3.0685 -19.2580 -1.0290 21.8719 -5.3774 -16.4945 -3.0685 -19.2580 -1.0290 -44.7251 25.8254 -63.6313 54.7847 15.2455 63.0879 -49.6001 33.9982 -11.9356 1.2807 -12548.5803 -2793.8758 -1887.2730 -183.8833 -455.9304 -7.5666 -53.0646 -155.6410 -14.3418 -2772.8429 -2932.4546 -761.0896 65.7489 -78.8582 65.7218 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-05-05T00:00:00.000 0 Electronic spectrum fenaminstrobin CONF85 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2123.5469905 RMSD=4.617e-10 PG=C01 [X(C21H21Cl2N3O3)] 0 -3.0508743813 -2.6416524458 0.190469612 0 -3.9899592108 2.7570268445 0.6428917394 0 2.1884034 1.5837715572 1.1485100616 0 2.7759465797 -2.0689288473 1.3055632274 0 2.0780317169 0.3970621009 -2.5334031162 0 1.9604658803 -1.6816152415 0.2636867892 0 0.3332969241 -0.7579507039 -1.6510334369 0 0.8952923875 1.6140152682 0.6269632137 0 4.2000634651 1.0167674937 -0.0943245707 0 3.8876363774 -0.3136758722 -0.4300864009 0 3.139038073 2.0578515656 0.1689942547 0 5.5441253445 1.3934458842 -0.024774561 0 4.9177044791 -1.2245554937 -0.6859509471 0 2.4881576188 -0.8182293554 -0.5223628516 0 6.5661648154 0.4865195269 -0.2982648389 0 6.2516235444 -0.8287385094 -0.630624708 0 1.6077428244 -0.3386331811 -1.6581930855 0 -3.5796444589 0.0425012843 0.3639341206 0 0.0417400913 0.9396232974 1.3215584586 0 -2.2994705384 0.1319512874 1.0908068501 0 -1.2848585684 0.9192426634 0.7090849199 0 -4.0433036488 -1.2057900511 -0.0919769679 0 -4.4134591029 1.1386459971 0.0767685266 0 0.3395163997 0.1973966824 2.5897675157 0 -5.2334047814 -1.3697220284 -0.7876404617 0 -5.61148552 1.0067376638 -0.6182715861 0 -6.0177125633 -0.2508244246 -1.0509738765 0 -0.6395331837 -0.2877404381 -2.6239800555 0 2.1263700154 -3.085934479 2.0859317638 0 2.5949385772 2.298675514 -0.7461098518 0 3.5930565502 2.9710415327 0.5599656222 0 5.7903905513 2.4145210206 0.2478077784 0 4.6668534559 -2.2487196083 -0.937843297 0 7.601141569 0.8053648751 -0.2426584339 0 7.0370199995 -1.5463569008 -0.8399001709 0 -2.1871680853 -0.5478641274 1.9285589008 0 -1.3937420472 1.5554354925 -0.16287277 0 0.013661278 -1.2876705351 -0.852378831 0 -0.1562692387 -0.7745117641 2.5910318841 0 -0.0439510917 0.7637273868 3.4452058235 0 1.4086158613 0.0485691011 2.7220734168 0 -5.5374440273 -2.3528374581 -1.123421404 0 -6.221906085 1.8795702569 -0.8109817381 0 -6.9496568525 -0.3601401004 -1.5927412898 0 -1.59550222 -0.7665338022 -2.4149109007 0 -0.3275396992 -0.5443755655 -3.6390590318 0 -0.7619656916 0.7977123459 -2.5642578816 0 1.9592425766 -3.9826593594 1.483213305 0 2.8185923444 -3.3062411056 2.8986814504 0 1.1799717232 -2.7189668944 2.4895719436 Gaussian 16 5-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C21H21Cl2N3O3)] 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 0 413.1489999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0509,-2.6417,.1905;-3.99,2.757,.6429;2.1884,1.5838,1.1485;2.7759,-2.0689,1.3056;2.078,.3971,-2.5334;1.9605,-1.6816,.2637;.3333,-.758,-1.651;.8953,1.614,.627;4.2001,1.0168,-.0943;3.8876,-.3137,-.4301;3.139,2.0579,.169;5.5441,1.3934,-.0248;4.9177,-1.2246,-.686;2.4882,-.8182,-.5224;6.5662,.4865,-.2983;6.2516,-.8287,-.6306;1.6077,-.3386,-1.6582;-3.5796,.0425,.3639;.0417,.9396,1.3216;-2.2995,.132,1.0908;-1.2849,.9192,.7091;-4.0433,-1.2058,-.092;-4.4135,1.1386,.0768;.3395,.1974,2.5898;-5.2334,-1.3697,-.7876;-5.6115,1.0067,-.6183;-6.0177,-.2508,-1.051;-.6395,-.2877,-2.624;2.1264,-3.0859,2.0859;2.5949,2.2987,-.7461;3.5931,2.971,.56;5.7904,2.4145,.2478;4.6669,-2.2487,-.9378;7.6011,.8054,-.2427;7.037,-1.5464,-.8399;-2.1872,-.5479,1.9286;-1.3937,1.5554,-.1629;.0137,-1.2877,-.8524;-.1563,-.7745,2.591;-.044,.7637,3.4452;1.4086,.0486,2.7221;-5.5374,-2.3528,-1.1234;-6.2219,1.8796,-.811;-6.9497,-.3601,-1.5927;-1.5955,-.7665,-2.4149;-.3275,-.5444,-3.6391;-.762,.7977,-2.5643;1.9592,-3.9827,1.4832;2.8186,-3.3062,2.8987;1.18,-2.719,2.4896; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fenaminstrobin/octa #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 fenaminstrobin CONF85 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1510 A 1336 A 1336 1947 1510 113 113 3121.9285595265 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 -0.0643479081 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.498391 0.000000 6.798682 6.309068 0.000000 5.960142 8.337054 3.702984 0.000000 6.554307 7.244225 3.870006 4.615827 0.000000 5.102996 7.433229 3.390814 1.378596 3.486894 0.000000 4.288599 6.025587 4.094207 4.052982 2.270844 2.677123 0.000000 5.820092 5.017212 1.394655 4.190637 3.587166 3.482491 3.336365 0.000000 8.126576 8.405264 2.431647 3.675502 3.291832 3.524945 4.530436 3.434891 0.000000 7.344896 8.522735 2.996609 2.707258 2.864220 2.463040 3.784365 3.713148 1.407276 0.000000 7.771796 7.178860 1.444960 4.295805 3.344683 3.921940 4.371891 2.332621 1.509625 2.558015 0.000000 9.497493 9.654217 3.560013 4.628245 4.393154 4.730943 5.867364 4.699475 1.397579 2.412985 2.502684 0.000000 8.140917 9.847096 4.324469 3.044047 3.755857 3.139423 4.708067 5.095196 2.426635 1.398645 3.829985 2.771911 0.000000 5.874851 7.490412 2.941305 2.233469 2.385250 1.281315 2.433301 3.126337 2.545791 1.490513 3.028772 3.805002 2.468716 0.000000 10.124809 10.838484 4.739400 4.844413 5.014697 5.121432 6.498256 5.855432 2.433350 2.798608 3.799028 1.393512 2.407384 4.287509 0.000000 9.513008 10.925638 5.049285 4.167400 4.747844 4.465560 6.006067 6.019872 2.811122 2.427744 4.319720 2.409504 1.392506 3.765037 1.392589 0.000000 5.515811 6.797968 3.451143 3.625255 1.236290 2.370999 1.341675 3.089071 3.317065 2.589746 3.380328 4.600354 3.561735 1.515009 5.207325 4.781394 0.000000 2.741235 2.759497 6.021748 6.763013 6.366284 5.803055 4.473469 4.750147 7.853856 7.517820 7.017146 9.231431 8.655208 6.192302 10.177087 9.919780 5.580614 0.000000 4.865096 4.474164 2.247896 4.065406 4.393357 3.416357 3.435559 1.290666 4.393442 4.407940 3.488853 5.682852 5.699894 3.532004 6.737748 6.745426 3.600725 3.851792 0.000000 3.011327 3.154267 4.717216 5.536231 5.689262 4.703213 3.903982 3.552207 6.665687 6.386861 5.842620 8.022337 7.555435 5.140675 8.980798 8.775390 4.800497 1.474853 2.487337 0.000000 4.008460 3.270994 3.563459 5.076918 4.700578 4.182699 3.316860 2.289653 5.544308 5.438061 4.599890 6.884652 6.709231 4.332542 7.927204 7.851676 3.943780 2.480695 1.461302 1.339767 0.000000 1.768161 4.030731 6.939354 7.014293 6.782363 6.033088 4.667531 5.732182 8.537732 7.988116 7.893383 9.933747 8.980692 6.557089 10.745571 10.315902 5.927843 1.407503 4.825812 2.495893 3.573022 0.000000 4.019978 1.766070 6.703085 7.967812 7.035794 6.972498 5.395746 5.358314 8.616084 8.442412 7.608788 9.961361 9.655935 7.198655 11.005365 10.868072 6.437959 1.406856 4.630109 2.551599 3.199391 2.379469 0.000000 5.031062 5.393180 2.723535 3.566736 5.413795 3.401296 4.347082 2.483605 4.772792 4.687203 4.142313 5.945950 5.806211 3.915803 6.869896 6.810058 4.465523 4.509784 1.499308 3.035691 2.587783 5.326331 5.458195 0.000000 2.708864 4.541215 8.219187 8.307834 7.721808 7.276973 5.666382 6.961661 9.755324 9.188932 9.097319 11.152229 10.152656 7.745776 11.954705 11.498834 6.972970 2.460777 6.132614 3.793621 4.803183 1.388223 2.776945 6.702253 0.000000 4.530071 2.698776 8.018276 9.138374 7.947837 8.083288 6.286586 6.652635 9.825534 9.592300 8.848519 11.178078 10.763229 8.303248 12.192957 12.004269 7.416786 2.454151 5.977157 3.828269 4.526503 2.762510 1.391312 6.808889 2.412300 0.000000 4.007414 4.003515 8.691594 9.283707 8.255812 8.211384 6.399420 7.354097 10.340450 9.924988 9.521785 11.723174 10.984750 8.541148 12.627914 12.290130 7.650098 2.834110 6.615364 4.308023 5.183317 2.393726 2.403344 7.339636 1.391551 1.390580 0.000000 4.390512 5.582868 5.072619 5.502676 2.803982 4.128135 1.454002 4.067062 5.614499 5.030816 5.251677 6.915193 5.959570 3.805347 7.611210 7.194038 2.446545 4.204872 4.187819 4.090376 3.603134 4.340450 4.855012 5.327012 5.064236 5.515329 5.603617 0.000000 5.531186 8.580912 4.763272 1.437089 5.785487 2.306559 4.753896 5.072836 5.087817 4.137369 5.581996 6.016725 4.351967 3.475137 6.177265 5.430684 4.672805 6.731344 4.597289 5.561756 5.438164 6.807577 8.040720 3.771864 8.085115 9.161719 9.176280 6.137050 0.000000 7.560372 6.745390 2.065416 4.828881 2.660403 4.155112 3.908564 2.289735 2.155119 2.931777 1.091538 3.168196 4.220429 3.126749 4.388065 4.813045 2.960042 6.666933 3.555432 5.658993 4.367294 7.534947 7.151254 4.542068 8.645335 8.308480 8.987249 4.547280 6.101970 0.000000 8.705210 7.586488 2.060086 5.159931 4.299954 4.939671 5.424014 3.020586 2.148427 3.443305 1.092203 2.576315 4.572749 4.092775 3.968473 4.787882 4.451477 7.749995 4.161554 6.562324 5.293975 8.728399 8.227724 4.732729 9.927975 9.485269 10.263646 6.218680 6.416128 1.775992 0.000000 10.185094 9.794317 3.804697 5.505183 5.058348 5.607754 6.591665 4.974591 2.144740 3.394565 2.676396 1.085146 3.856989 4.684931 2.148770 3.391624 5.357914 9.666308 6.031189 8.447877 7.246226 10.484448 10.284729 6.333439 11.701141 11.521056 12.174654 7.542765 6.859939 3.348463 2.288107 0.000000 7.809661 10.124062 5.018324 2.939511 4.030877 3.014932 4.637968 5.620855 3.404823 2.146949 4.701687 3.855991 1.084107 2.639250 3.390867 2.149936 3.677702 8.657312 6.054924 7.636274 6.940550 8.813060 9.744525 6.095356 9.940338 10.786305 10.870342 5.903070 4.037103 5.000839 5.535556 4.941044 0.000000 11.204239 11.787570 5.642606 5.825896 5.993243 6.185360 7.566310 6.810181 3.410869 3.882976 4.652800 2.150495 3.393806 5.371862 1.084404 2.154533 6.263649 11.223185 7.720709 10.012679 8.937549 11.817807 12.023466 7.818150 13.028952 13.219499 13.683643 8.647213 7.108985 5.248382 4.625917 2.471591 4.291941 0.000000 10.199360 11.929462 6.104143 4.799254 5.588953 5.196884 6.798487 7.061194 3.895358 3.406768 5.403929 3.396411 2.149129 4.617699 2.155843 1.084260 5.621855 10.802187 7.732137 9.680620 8.816587 11.110758 11.796737 7.723979 12.271807 12.905507 13.120556 7.981010 5.919905 5.875811 5.850419 4.292522 2.473984 2.491089 0.000000 2.854977 3.978103 4.929297 5.228218 6.244511 4.610863 4.382963 3.983646 6.880179 6.520836 6.185006 8.207137 7.600841 5.285715 9.091179 8.822784 5.225889 2.176137 2.747563 1.084707 2.110375 2.821466 3.351092 2.716016 4.163262 4.541925 4.861987 4.815439 5.007312 6.174559 6.904110 8.674220 7.621469 10.117135 9.682303 0.000000 4.526200 2.972107 3.814747 5.716522 4.360557 4.680936 3.247929 2.422179 5.620100 5.608738 4.572598 6.941132 6.916380 4.564281 8.032498 8.022138 3.851284 2.710104 2.154848 2.101990 1.084854 3.827476 3.057750 3.524980 4.867226 4.277595 5.043055 3.165940 6.244247 4.099042 5.233985 7.246961 7.197430 9.026456 9.008731 3.070420 0.000000 3.508871 5.884249 4.120466 3.591281 3.150522 2.278342 1.010257 3.374242 4.838496 4.016800 4.690810 6.201560 4.907272 2.540161 6.811027 6.258751 2.022648 4.020027 3.112496 3.337945 2.999131 4.128423 5.133198 3.762975 5.248107 6.079588 6.123068 2.136608 4.041158 4.419973 5.739636 6.948902 4.752170 7.894455 7.028132 3.622786 3.246453 0.000000 4.198530 5.564548 3.624894 3.453380 5.711788 3.274132 4.270254 3.266253 5.421942 5.068797 4.974696 6.636037 6.056927 4.085111 7.424914 7.172385 4.621433 4.164970 2.142202 2.768693 2.772047 4.742739 5.301449 1.091060 6.127561 6.575094 6.920619 5.259928 3.287589 5.305671 5.675548 7.143066 6.155385 8.408521 8.006900 2.148206 3.813658 3.485583 0.000000 5.588516 5.234232 3.306159 4.533634 6.354606 4.485471 5.331930 3.089929 5.532085 5.624595 4.747604 6.607867 6.755572 4.965457 7.601582 7.666981 5.476127 4.745053 2.132642 3.321100 3.008387 5.690824 5.529876 1.095241 7.028444 6.896981 7.545248 6.188321 4.623615 5.185261 5.140493 6.854781 7.104762 8.488199 8.592949 2.934939 3.932807 4.762435 1.763068 0.000000 5.790800 6.387750 2.332599 2.891348 5.309388 3.056426 4.575024 2.665260 4.081873 4.026522 3.681004 5.143569 5.054620 3.527480 5.992875 5.955248 4.401853 5.517572 2.150295 4.051899 3.473471 6.262246 6.487100 1.087487 7.645004 7.833123 8.335219 5.734833 3.277951 4.301004 4.241148 5.560546 5.411898 6.907224 6.849115 3.730290 4.294970 4.063021 1.772992 1.773224 0.000000 2.827146 5.623636 8.963665 8.665624 8.218605 7.654624 6.106360 7.757568 10.355304 9.668042 9.818648 11.749164 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10.101334 10.149662 7.181209 1.090077 6.689515 6.743416 6.970354 4.387863 7.045999 5.905025 5.797191 7.124098 5.100267 3.918431 5.005745 3.643347 9.322534 11.062769 11.147694 7.359933 7.763253 7.714048 1.788735 0.000000 4.815798 7.754026 4.618326 2.090828 5.978832 2.576788 4.659083 4.724943 5.454648 4.652019 5.660478 6.502285 5.127169 3.794194 6.859902 6.247419 4.801347 5.898982 4.005635 4.710711 4.741528 6.019693 7.210358 3.036706 7.327481 8.346464 8.392488 5.947258 1.092365 6.135838 6.474763 7.254941 4.911889 7.817763 6.838524 4.045498 5.650662 3.818052 2.361512 3.813185 2.786681 7.636193 9.318154 9.397883 5.963992 6.675444 6.455955 1.793583 1.788110 0.000000 C21H21Cl2N3O3 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 0 413.1489999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0684,2.6606,-.2491;-4.1575,-2.7211,-.5388;2.0504,-1.7356,-1.0818;2.7389,1.893,-1.3487;1.9775,-.4363,2.5629;1.9142,1.5599,-.2953;.2644,.7397,1.6469;.7576,-1.7142,-.5591;4.0785,-1.1876,.1427;3.8036,.1605,.4385;2.9887,-2.2063,-.0888;5.4115,-1.6034,.084;4.8588,1.0496,.6665;2.4187,.7062,.5161;6.4587,-.7174,.3297;6.1812,.6155,.6226;1.5267,.2856,1.6662;-3.6717,-.0119,-.3416;-.0778,-1.0376,-1.2733;-2.3954,-.1586,-1.066;-1.4025,-.962,-.6612;-4.1,1.2619,.0768;-4.5353,-1.0753,-.0214;.239,-.3423,-2.5633;-5.2842,1.4796,.7676;-5.7283,-.8894,.6699;-6.099,.3914,1.0647;-.7199,.3261,2.6339;2.1168,2.9038,-2.159;2.4393,-2.4043,.8333;3.4167,-3.143,-.4524;5.6291,-2.6386,-.1579;4.6368,2.0875,.8876;7.4844,-1.0664,.2833;6.9864,1.3169,.8099;-2.2653,.4924,-1.9238;-1.528,-1.5684,.2295;-.0414,1.2539,.8328;-.2297,.6425,-2.5936;-.1611,-.9232,-3.4012;1.3116,-.2272,-2.7004;-5.5605,2.4805,1.0739;-6.3625,-1.7388,.8889;-7.0269,.5427,1.6033;-1.6625,.8248,2.4109;-.3997,.6043,3.6407;-.8725,-.7568,2.6068;1.9754,3.8225,-1.5834;2.8139,3.0803,-2.9782;1.1601,2.5513,-2.5511; 0.2911074 0.0801767 0.0744135 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= 1336 RedAO= T EigKep= 1.14D-06 NBF= 1336 NBsUse= 1329 1.00D-06 EigRej= 6.05D-07 NBFU= 1329 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= 1444 1444 1444 1444 1444 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2123.55311914921 -2123.63824058182 -0.085121432607 -2123.63817955685 0.000061024964 -2123.63868738218 -0.000507825331 -2123.63875540684 -0.000068024661 -2123.63876092491 -0.000005518066 -2123.63876166941 -0.000000744500 -2123.63876172512 -0.000000055711 -2123.63876173535 -0.000000010231 -2123.63876173627 -0.000000000917 -2123.63876173602 0.000000000254 -2123.63876173600 0.000000000011 -2123.63876174 12 2.115935155885e+03 -1.123617606123e+04 3.874737412861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320034878 LenY= 11317753268 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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4.17860 4.19063 4.19148 4.20738 4.20960 4.21724 4.22139 4.24314 4.25025 4.25204 4.25678 4.26278 4.27475 4.28136 4.28888 4.29040 4.29282 4.30575 4.30730 4.31608 4.32187 4.32630 4.33378 4.33543 4.33947 4.34431 4.34859 4.35352 4.35719 4.36642 4.37279 4.37880 4.38614 4.39082 4.39510 4.39944 4.41012 4.41297 4.41428 4.42850 4.43360 4.43973 4.44526 4.45230 4.45774 4.46239 4.46551 4.47010 4.47706 4.48183 4.48955 4.49983 4.50681 4.51080 4.51640 4.52692 4.53439 4.53736 4.54950 4.55259 4.56150 4.57463 4.58064 4.58697 4.59718 4.60648 4.62168 4.62702 4.64014 4.65739 4.66378 4.67970 4.68756 4.68845 4.70089 4.71160 4.72363 4.72712 4.73788 4.74259 4.75393 4.75733 4.78793 4.79113 4.79765 4.80989 4.83007 4.84230 4.87771 4.88512 4.90020 4.92057 4.94092 4.94837 4.96932 4.98852 4.99710 5.00758 5.03600 5.03747 5.07013 5.09158 5.10494 5.12354 5.15791 5.17565 5.18420 5.18614 5.20083 5.21561 5.23716 5.24514 5.24971 5.26430 5.27456 5.28179 5.28973 5.29268 5.32886 5.35365 5.35801 5.39433 5.39862 5.44615 5.45225 5.46170 5.47160 5.49428 5.53218 5.54967 5.56006 5.60767 5.62020 5.62666 5.63489 5.66892 5.68059 5.69179 5.72691 5.75041 5.76230 5.78444 5.79131 5.79854 5.82150 5.82725 5.83526 5.83895 5.84820 5.86141 5.86806 5.88639 5.90843 5.92023 5.93095 5.93906 5.94697 5.95461 5.95689 5.96654 5.98018 5.99699 6.03266 6.08536 6.10072 6.11221 6.15699 6.20981 6.21343 6.30237 6.33679 6.38628 6.39924 6.47006 6.49047 6.54530 6.61692 6.83038 6.99366 7.01827 7.08308 7.08353 7.09941 7.10500 7.13097 7.13766 7.14983 7.16807 7.18916 7.19866 7.20803 7.21774 7.22595 7.23741 7.26535 7.26923 7.27815 7.28239 7.28823 7.31625 7.32041 7.32377 7.32950 7.33215 7.34704 7.35994 7.37195 7.37446 7.38073 7.39800 7.40354 7.40721 7.42117 7.42658 7.43421 7.44206 7.45772 7.46572 7.47170 7.48287 7.50596 7.52173 7.53757 7.54890 7.56556 7.59234 7.59971 7.62400 7.63436 7.64955 7.66236 7.66972 7.68104 7.70175 7.70881 7.73070 7.74242 7.80927 7.81955 7.82387 7.83314 7.84218 7.84604 7.87712 7.88475 7.91125 7.92642 7.93336 7.94962 7.96187 7.96602 7.97378 7.97554 7.98654 7.99664 8.00842 8.01403 8.02919 8.04271 8.05613 8.10108 8.10760 8.12889 8.15487 8.17881 8.20156 8.24143 8.25708 8.28678 8.30664 8.33466 8.35938 8.36361 8.38069 8.39441 8.44815 8.46093 8.47922 8.49329 8.50309 8.52765 8.62410 8.68636 8.88696 9.32788 9.39907 10.05681 10.10000 10.33549 10.37815 10.43251 10.49340 10.50611 10.61687 10.66386 10.66631 10.87520 11.10235 11.12824 11.23043 11.26686 11.28717 11.37851 14.43424 14.43840 14.46647 14.50142 14.50661 14.51423 14.52468 14.56880 14.68581 14.85061 14.88791 14.90367 15.12613 15.15806 15.17414 24.01792 24.03466 24.30405 24.39251 24.41453 24.44152 24.49164 24.87258 24.96085 24.97145 24.97329 25.08637 25.13812 25.22903 25.31458 25.36805 25.37881 25.40560 25.73438 25.78384 25.78570 26.10927 26.28571 27.08260 27.23301 28.29123 28.36480 36.17172 36.25908 36.30597 50.27407 50.30007 50.46410 216.07587 216.12508 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 Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.459325 -0.423771 -0.412875 -0.210613 -0.888037 -0.697175 -0.578681 -0.577990 0.620620 0.910003 0.136369 -0.648644 -0.467125 0.777300 -0.465856 -0.288664 0.367324 0.213287 0.384907 -0.682773 -0.158024 0.927312 0.814414 -0.137114 -0.524404 -0.667456 -0.140551 -0.157430 -0.184803 0.184171 0.139021 0.147515 0.159995 0.154077 0.154171 0.178229 0.159854 0.284176 0.191251 0.171096 0.181803 0.165619 0.162542 0.160486 0.200080 0.149728 0.158913 0.170860 0.160593 0.185594 -0.00000 -4.0947 3.9790 -3.0428 6.4697 -149.6954 -176.9617 -187.4035 -2.9530 -19.0457 -0.8692 21.6581 -5.6082 -16.0500 -2.9530 -19.0457 -0.8692 -46.7081 25.2625 -63.3032 53.4331 15.9376 59.3265 -48.5089 33.1300 -11.5340 1.2851 -12583.8921 -2797.0747 -1885.7140 -177.6316 -443.1652 -6.9689 -50.7752 -152.3139 -12.4359 -2774.6518 -2921.3547 -760.4602 63.0657 -77.3387 64.5054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-05-05T00:00:00.000 0 Single Point fenaminstrobin CONF85 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2123.6387617 RMSD=5.035e-09 Dipole=-1.6533591,-1.5554002,1.1515591 Quadrupole=16.2192929,-4.2202853,-11.9990076,1.203964,14.1684071,-0.8078031 PG=C01 [X(C21H21Cl2N3O3)] 0 -3.0508743813 -2.6416524458 0.190469612 0 -3.9899592108 2.7570268445 0.6428917394 0 2.1884034 1.5837715572 1.1485100616 0 2.7759465797 -2.0689288473 1.3055632274 0 2.0780317169 0.3970621009 -2.5334031162 0 1.9604658803 -1.6816152415 0.2636867892 0 0.3332969241 -0.7579507039 -1.6510334369 0 0.8952923875 1.6140152682 0.6269632137 0 4.2000634651 1.0167674937 -0.0943245707 0 3.8876363774 -0.3136758722 -0.4300864009 0 3.139038073 2.0578515656 0.1689942547 0 5.5441253445 1.3934458842 -0.024774561 0 4.9177044791 -1.2245554937 -0.6859509471 0 2.4881576188 -0.8182293554 -0.5223628516 0 6.5661648154 0.4865195269 -0.2982648389 0 6.2516235444 -0.8287385094 -0.630624708 0 1.6077428244 -0.3386331811 -1.6581930855 0 -3.5796444589 0.0425012843 0.3639341206 0 0.0417400913 0.9396232974 1.3215584586 0 -2.2994705384 0.1319512874 1.0908068501 0 -1.2848585684 0.9192426634 0.7090849199 0 -4.0433036488 -1.2057900511 -0.0919769679 0 -4.4134591029 1.1386459971 0.0767685266 0 0.3395163997 0.1973966824 2.5897675157 0 -5.2334047814 -1.3697220284 -0.7876404617 0 -5.61148552 1.0067376638 -0.6182715861 0 -6.0177125633 -0.2508244246 -1.0509738765 0 -0.6395331837 -0.2877404381 -2.6239800555 0 2.1263700154 -3.085934479 2.0859317638 0 2.5949385772 2.298675514 -0.7461098518 0 3.5930565502 2.9710415327 0.5599656222 0 5.7903905513 2.4145210206 0.2478077784 0 4.6668534559 -2.2487196083 -0.937843297 0 7.601141569 0.8053648751 -0.2426584339 0 7.0370199995 -1.5463569008 -0.8399001709 0 -2.1871680853 -0.5478641274 1.9285589008 0 -1.3937420472 1.5554354925 -0.16287277 0 0.013661278 -1.2876705351 -0.852378831 0 -0.1562692387 -0.7745117641 2.5910318841 0 -0.0439510917 0.7637273868 3.4452058235 0 1.4086158613 0.0485691011 2.7220734168 0 -5.5374440273 -2.3528374581 -1.123421404 0 -6.221906085 1.8795702569 -0.8109817381 0 -6.9496568525 -0.3601401004 -1.5927412898 0 -1.59550222 -0.7665338022 -2.4149109007 0 -0.3275396992 -0.5443755655 -3.6390590318 0 -0.7619656916 0.7977123459 -2.5642578816 0 1.9592425766 -3.9826593594 1.483213305 0 2.8185923444 -3.3062411056 2.8986814504 0 1.1799717232 -2.7189668944 2.4895719436