Gaussian 16 GINC-GARGANTA APULGAR Optimization butafenacil CONF400 water EM64L-G16RevC.01 27-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 122 122 820 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C20H18ClF3N2O6)] C1[X(C20H18ClF3N2O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 456.67200959999974 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3639,-3.8183,.0874;-5.1684,2.5687,-.5343;-5.9329,1.1232,-1.9141;-6.1801,.8014,.1884;3.259,.2195,-.7802;2.6297,1.9138,1.135;-1.6342,-.5051,1.6545;-1.8139,-1.3024,-2.7936;4.7844,2.2053,1.6553;3.784,-.8954,1.0905;-1.7215,-.883,-.5704;-3.34,.4476,.4944;4.1985,1.2813,-.5034;-.4937,-1.6028,-.4622;-4.0179,.5175,-.6975;-2.2016,-.3231,.5991;3.8725,2.3715,-1.5174;5.6331,.8146,-.6655;1.8884,-1.5587,-.1732;.6872,-.8919,-.3732;-2.3218,-.7866,-1.8168;-3.5629,-.0555,-1.822;3.925,1.8315,.8987;-.4891,-2.9855,-.4188;3.0936,-.7403,.1154;1.8887,-2.9494,-.1193;-3.783,1.092,1.7362;.7103,-3.6624,-.2663;-5.3372,1.2611,-.7367;2.1886,2.4045,2.4005;.7215,2.6515,2.362;-.0807,2.597,1.3065;2.8299,2.6818,-1.4655;4.4996,3.2434,-1.336;4.0803,2.0146,-2.526;5.9406,.0886,.0834;5.7584,.3697,-1.6524;6.3077,1.6676,-.6059;.666,.1886,-.4182;-4.098,.006,-2.756;-1.4131,-3.5428,-.4952;-4.2766,2.0334,1.5328;-4.442,.4394,2.3044;-2.9135,1.3225,2.3403;.7204,-4.743,-.2446;2.7105,3.3304,2.6565;2.4289,1.6731,3.1773;.3111,2.9185,3.3304;-1.1342,2.8213,1.4136;.2583,2.3516,.3082; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4976970/Gau-11518.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4976970/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/butafenacil/gaussian/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization butafenacil CONF400 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 16 16 16 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 0 0 0 0 0 0 2 2 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 -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 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 19 19 19 20 21 22 24 24 26 27 27 27 28 30 30 30 31 31 32 32 26 29 29 29 13 25 23 30 16 21 23 25 14 16 21 15 16 27 17 18 23 20 24 22 29 33 34 35 36 37 38 20 25 26 39 22 40 28 41 28 42 43 44 45 31 46 47 32 48 49 50 1.7245 1.3339 1.3267 1.3333 1.4445 1.3231 1.3192 1.4272 1.212 1.2158 1.2044 1.2048 1.4273 1.3827 1.3867 1.373 1.3787 1.4676 1.5241 1.5173 1.5309 1.3813 1.3834 1.3416 1.5149 1.0891 1.0892 1.0899 1.0874 1.0897 1.0891 1.3883 1.4851 1.3917 1.0817 1.4405 1.0781 1.3857 1.0817 1.3852 1.0822 1.0877 1.0835 1.0809 1.4883 1.0932 1.0937 1.3268 1.0852 1.0824 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 13 23 14 14 16 15 15 16 5 5 5 17 17 18 11 11 20 12 12 22 7 7 11 13 13 13 33 33 34 13 13 13 36 36 37 20 20 25 14 14 19 8 8 11 15 15 21 6 6 9 14 14 28 5 5 10 1 1 19 12 12 12 42 42 43 24 24 26 2 2 2 3 3 4 6 6 6 31 31 46 30 30 32 31 31 49 5 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 25 30 16 21 21 16 27 27 17 18 23 18 23 23 20 24 24 22 29 29 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 25 26 26 19 39 39 11 22 22 21 40 40 9 13 13 28 41 41 10 19 19 19 28 28 42 43 44 43 44 44 26 45 45 3 4 15 4 15 15 31 46 47 46 47 47 32 48 48 49 50 50 119.0025 118.9272 116.0243 118.3964 125.5748 120.1414 124.2742 115.4946 105.0279 111.6172 108.8717 110.5578 108.2996 112.1677 118.7348 120.6191 120.6321 122.5754 118.5216 118.9006 120.8766 122.456 116.6663 112.1362 109.8006 109.9142 108.3759 108.6547 107.8479 113.523 109.328 109.8085 108.5848 108.0608 107.3431 117.7377 119.0577 122.8864 120.1214 119.6467 120.1815 120.7806 124.9119 114.3039 120.3908 122.2374 117.3718 124.6615 111.2145 124.0143 119.6417 120.6533 119.7034 124.7179 111.6943 123.4649 120.5503 118.7585 120.6689 111.1378 111.1898 108.8413 110.104 106.602 108.8232 119.7777 119.9134 120.2995 107.0587 108.2231 111.5328 107.218 111.2857 111.3088 109.8011 110.5642 109.3883 109.6394 110.242 107.1708 127.5722 112.9851 119.435 120.0779 123.6142 116.2994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 25 25 25 13 13 30 30 23 23 23 16 16 21 21 14 14 21 21 14 14 16 16 16 16 27 27 15 15 27 27 15 15 15 16 16 16 5 5 5 18 18 18 23 23 23 5 5 5 17 17 17 23 23 23 5 5 17 17 18 18 11 11 24 24 11 11 20 20 12 12 29 29 12 12 12 22 22 22 25 25 26 26 20 20 26 26 20 20 25 25 8 8 11 11 14 14 41 41 1 1 19 19 6 6 46 46 47 47 30 30 48 48 5 5 5 5 5 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 26 26 26 26 30 30 30 30 30 30 31 31 31 31 13 13 13 25 25 23 23 30 30 30 14 14 14 14 16 16 16 16 21 21 21 21 15 15 15 15 16 16 16 16 27 27 27 27 27 27 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 20 20 20 20 24 24 24 24 22 22 22 22 29 29 29 29 29 29 20 20 20 20 25 25 25 25 26 26 26 26 22 22 22 22 28 28 28 28 28 28 28 28 31 31 31 31 31 31 32 32 32 32 17 18 23 10 19 9 13 31 46 47 20 24 20 24 7 12 7 12 8 22 8 22 22 29 22 29 7 11 7 11 42 43 44 42 43 44 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 9 6 9 6 9 19 39 19 39 28 41 28 41 21 40 21 40 2 3 4 2 3 4 14 39 14 39 5 10 5 10 1 28 1 28 15 40 15 40 26 45 26 45 24 45 24 45 32 48 32 48 32 48 49 50 49 50 -165.2233 74.9431 -49.4161 -9.3733 166.7056 -3.8682 179.8172 169.5232 48.4183 -69.376 -77.0223 101.625 102.251 -79.1018 -3.709 175.9305 177.077 -3.2835 -0.0396 179.3059 179.1575 -1.4971 -5.4454 173.9742 178.1609 -2.4195 -173.6811 6.6856 3.0177 -176.6156 -34.4209 88.6124 -151.5249 149.034 -87.9327 31.9301 55.8757 176.4185 -65.0984 176.4116 -63.0456 55.4376 -60.3259 60.2169 178.7001 -67.813 53.5883 171.111 175.6682 -62.9305 54.5921 54.6767 176.0781 -66.3993 -40.0254 143.6317 73.6566 -102.6863 -164.0591 19.598 175.5018 -1.9231 -3.1453 179.4298 -177.7442 1.7949 0.8772 -179.5837 0.3055 -179.7641 -179.112 0.8184 66.9912 -173.5252 -53.99 -113.5674 5.9161 125.4513 -171.1182 6.2929 2.5942 -179.9947 -51.6928 124.4438 134.8533 -49.0101 178.4405 0.1787 -8.1881 173.5501 -177.6608 2.4055 3.0249 -176.9087 1.8953 -179.2138 -177.6482 1.2426 179.2819 0.3954 -2.4256 178.6879 -7.5679 173.4565 114.0918 -64.8837 -128.1536 52.8709 -178.6761 0.226 0.241 179.143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 852 A 820 A 1313 852 3627.1380912716 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= 820 RedAO= T EigKep= 2.04D-06 NBF= 820 NBsUse= 815 1.00D-06 EigRej= 9.69D-07 NBFU= 815 Berny optimization. local minimum Step number 38 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00229 0.00347 0.00424 0.00469 0.00616 0.00852 0.01074 0.01193 0.01250 0.01409 0.01558 0.01632 0.01843 0.01924 0.02030 0.02157 0.02201 0.02242 0.02281 0.02282 0.02297 0.02300 0.02372 0.02446 0.02678 0.02947 0.03102 0.03522 0.03862 0.03977 0.04726 0.04983 0.05622 0.05670 0.05744 0.05851 0.06014 0.06587 0.06698 0.07182 0.07437 0.07552 0.07791 0.08756 0.11117 0.11549 0.12099 0.12771 0.14508 0.14744 0.15659 0.15818 0.15926 0.15956 0.15992 0.16002 0.16005 0.16009 0.16030 0.16051 0.16059 0.16098 0.16121 0.16271 0.16761 0.17546 0.20735 0.21881 0.22299 0.22657 0.23327 0.23531 0.23552 0.23950 0.24302 0.24680 0.24905 0.24957 0.24995 0.25065 0.25245 0.25367 0.25441 0.25641 0.26068 0.26652 0.27281 0.28051 0.29275 0.29991 0.30361 0.30515 0.31199 0.32809 0.34056 0.34394 0.34431 0.34504 0.34826 0.34848 0.34879 0.34915 0.34919 0.35090 0.35227 0.35380 0.35530 0.35605 0.35661 0.35789 0.35809 0.35899 0.36082 0.36237 0.36288 0.38259 0.38615 0.40792 0.41509 0.41585 0.42234 0.44582 0.45977 0.47360 0.47532 0.48201 0.48301 0.49105 0.49391 0.53968 0.54898 0.56310 0.56669 0.59292 0.60230 0.60503 0.61701 0.65859 0.95947 0.98135 1.01619 1.02135 1.47466 -5.41295401e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 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1.90204 1.89103 1.93351 1.93570 1.88170 2.21712 1.96913 2.09693 2.10660 2.13388 2.04270 -2.90679 1.27354 -0.89104 -0.14768 2.91996 -0.06862 3.13683 3.06421 0.94200 -1.10104 -1.48376 1.63747 1.62601 -1.53595 -0.09220 3.04321 3.08367 -0.06412 0.03043 -3.11426 3.13702 -0.00768 -0.07167 3.06795 -3.12821 0.01141 -3.04576 0.10208 0.01722 -3.11813 -0.61416 1.51639 -2.67681 2.60918 -1.54346 0.54654 0.99226 3.09417 -1.10937 3.08051 -1.10077 0.97889 -1.03502 1.06689 -3.13665 -1.15987 0.94856 3.01579 3.10337 -1.07139 0.99584 0.97453 3.08296 -1.13300 -0.66096 2.54374 1.30827 -1.77023 -2.81000 0.39469 3.07878 -0.02438 -0.04238 3.13764 -3.11152 0.02784 0.00915 -3.13468 -0.00552 -3.13659 3.13806 0.00699 1.15217 -3.04149 -0.94806 -1.99131 0.09821 2.19164 -3.00366 0.09965 0.03807 3.14138 -0.80344 2.26414 2.44408 -0.77153 3.10289 -0.00159 -0.14607 3.03264 -3.10126 0.03024 0.04357 -3.10811 0.02736 -3.12458 -3.11200 0.01925 -3.13683 0.01509 -0.03118 3.12074 -0.08485 3.06101 2.01845 -1.11888 -2.17583 0.97003 -3.13968 -0.00163 -0.00264 3.13541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000315 0.000051 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.237754e-10 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 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 19 19 19 20 21 22 24 24 26 27 27 27 28 30 30 30 31 31 32 32 26 29 29 29 13 25 23 30 16 21 23 25 14 16 21 15 16 27 17 18 23 20 24 22 29 33 34 35 36 37 38 20 25 26 39 22 40 28 41 28 42 43 44 45 31 46 47 32 48 49 50 1.7576 1.3526 1.3412 1.3501 1.4698 1.3408 1.3316 1.4502 1.2216 1.2295 1.2131 1.2137 1.4441 1.3957 1.4011 1.3788 1.391 1.4803 1.5281 1.5218 1.5384 1.3846 1.3888 1.3485 1.5206 1.0907 1.0916 1.0915 1.0885 1.0914 1.0907 1.3967 1.4918 1.4003 1.0806 1.442 1.0781 1.3919 1.0828 1.3916 1.0843 1.0897 1.0851 1.082 1.4937 1.0939 1.0941 1.3305 1.0876 1.0841 1.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 13 23 14 14 16 15 15 16 5 5 5 17 17 18 11 11 20 12 12 22 7 7 11 13 13 13 33 33 34 13 13 13 36 36 37 20 20 25 14 14 19 8 8 11 15 15 21 6 6 9 14 14 28 5 5 10 1 1 19 12 12 12 42 42 43 24 24 26 2 2 2 3 3 4 6 6 6 31 31 46 30 30 32 31 31 49 5 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 25 30 16 21 21 16 27 27 17 18 23 18 23 23 20 24 24 22 29 29 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 25 26 26 19 39 39 11 22 22 21 40 40 9 13 13 28 41 41 10 19 19 19 28 28 42 43 44 43 44 44 26 45 45 3 4 15 4 15 15 31 46 47 46 47 47 32 48 48 49 50 50 119.375 117.5174 116.162 118.5091 125.3006 120.1667 123.7476 115.9203 104.1628 110.6995 109.2153 111.9412 108.2739 112.2026 118.2994 120.6876 121.0025 122.9153 118.1541 118.9305 121.3505 122.2079 116.4405 110.6333 109.5867 109.1884 109.1743 109.368 108.8629 111.8034 108.6577 109.3545 109.3693 108.9552 108.6471 117.0934 118.5556 124.081 120.2741 120.0293 119.6602 120.8162 124.604 114.5796 120.3447 121.9422 117.7105 124.6527 111.6012 123.6387 119.3194 120.3624 120.3181 124.3907 110.9945 124.4683 121.146 117.8774 120.9438 110.0984 110.2494 108.0441 110.4195 108.3756 109.5977 119.8429 120.165 119.9895 106.9811 107.4198 111.7388 107.2027 111.575 111.6526 109.9383 108.9787 108.3479 110.7819 110.9076 107.8132 127.0316 112.8225 120.1454 120.6995 122.2619 117.0383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 25 25 25 13 13 30 30 23 23 23 16 16 21 21 14 14 21 21 14 14 16 16 16 16 27 27 15 15 27 27 15 15 15 16 16 16 5 5 5 18 18 18 23 23 23 5 5 5 17 17 17 23 23 23 5 5 17 17 18 18 11 11 24 24 11 11 20 20 12 12 29 29 12 12 12 22 22 22 25 25 26 26 20 20 26 26 20 20 25 25 8 8 11 11 14 14 41 41 1 1 19 19 6 6 46 46 47 47 30 30 48 5 5 5 5 5 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 26 26 26 26 30 30 30 30 30 30 31 31 31 13 13 13 25 25 23 23 30 30 30 14 14 14 14 16 16 16 16 21 21 21 21 15 15 15 15 16 16 16 16 27 27 27 27 27 27 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 20 20 20 20 24 24 24 24 22 22 22 22 29 29 29 29 29 29 20 20 20 20 25 25 25 25 26 26 26 26 22 22 22 22 28 28 28 28 28 28 28 28 31 31 31 31 31 31 32 32 32 17 18 23 10 19 9 13 31 46 47 20 24 20 24 7 12 7 12 8 22 8 22 22 29 22 29 7 11 7 11 42 43 44 42 43 44 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 9 6 9 6 9 19 39 19 39 28 41 28 41 21 40 21 40 2 3 4 2 3 4 14 39 14 39 5 10 5 10 1 28 1 28 15 40 15 40 26 45 26 45 24 45 24 45 32 48 32 48 32 48 49 50 49 -166.546 72.9689 -51.0516 -8.4615 167.3011 -3.9331 179.7256 175.5682 53.9749 -63.0826 -85.0131 93.8197 93.1582 -88.009 -5.2827 174.3628 176.6864 -3.6681 1.7441 -178.4343 179.7329 -0.4455 -4.1067 175.7803 -179.2367 0.6503 -174.511 5.8468 0.9875 -178.6548 -35.1961 86.8755 -153.3769 149.4849 -88.4435 31.3041 56.8526 177.283 -63.5617 176.5005 -63.0691 56.0862 -59.3019 61.1285 -179.7162 -66.4539 54.3499 172.7936 177.8116 -61.3846 57.0591 55.8378 176.6415 -64.9148 -37.873 145.742 74.955 -101.4299 -161.0038 22.6112 176.4009 -1.3967 -2.4281 179.7743 -178.2767 1.5952 0.5243 -179.6038 -0.3162 -179.7131 179.7976 0.4008 66.0177 -174.2615 -54.3171 -114.0906 5.6302 125.5746 -172.0959 5.7098 2.1817 179.9874 -46.0344 129.7242 140.0354 -44.2059 177.782 -0.0912 -8.3705 173.7563 -177.6871 1.7347 2.499 -178.0791 1.5679 -179.0248 -178.3041 1.1032 -179.7271 0.8645 -1.7863 178.8053 -4.8586 175.3857 115.6517 -64.1039 -124.6626 55.5817 -179.8908 -0.0938 -0.1512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0649333061 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3639,-3.8183,.0874;-5.1684,2.5687,-.5343;-5.9329,1.1232,-1.9141;-6.1801,.8014,.1884;3.259,.2195,-.7802;2.6297,1.9138,1.135;-1.6342,-.5051,1.6545;-1.8139,-1.3024,-2.7936;4.7844,2.2053,1.6553;3.784,-.8954,1.0905;-1.7215,-.883,-.5704;-3.34,.4476,.4944;4.1985,1.2813,-.5034;-.4937,-1.6028,-.4622;-4.0179,.5176,-.6975;-2.2016,-.3231,.5991;3.8726,2.3715,-1.5174;5.6331,.8146,-.6655;1.8884,-1.5587,-.1732;.6872,-.8919,-.3732;-2.3218,-.7866,-1.8167;-3.5629,-.0555,-1.822;3.925,1.8315,.8987;-.4891,-2.9855,-.4188;3.0936,-.7403,.1154;1.8887,-2.9494,-.1193;-3.783,1.092,1.7362;.7103,-3.6624,-.2663;-5.3372,1.2611,-.7367;2.1886,2.4045,2.4005;.7214,2.6515,2.362;-.0807,2.597,1.3065;2.8299,2.6818,-1.4655;4.4996,3.2434,-1.336;4.0803,2.0146,-2.526;5.9406,.0886,.0834;5.7584,.3697,-1.6524;6.3077,1.6676,-.6059;.666,.1886,-.4182;-4.098,.006,-2.756;-1.4131,-3.5428,-.4952;-4.2766,2.0334,1.5328;-4.442,.4394,2.3044;-2.9135,1.3225,2.3403;.7204,-4.743,-.2446;2.7105,3.3304,2.6565;2.4289,1.6731,3.1773;.3111,2.9185,3.3304;-1.1342,2.8213,1.4135;.2583,2.3516,.3082; 0.000000 10.676208 0.000000 10.717101 2.139536 0.000000 10.603818 2.160876 2.141261 0.000000 4.131251 8.752142 9.305567 9.506486 0.000000 5.873108 8.001649 9.123640 8.930121 2.633319 0.000000 6.197915 5.170137 5.819416 4.951994 5.513197 4.929684 0.000000 6.437351 5.598421 4.860411 5.690506 5.666024 6.747073 4.522521 0.000000 6.384337 10.197274 11.347773 11.150928 3.493105 2.235670 6.967352 8.696746 0.000000 3.118663 9.735821 10.369258 10.147776 2.240062 3.037421 5.461438 6.825550 3.306663 0.000000 5.908517 4.878169 4.854518 4.826207 5.105316 5.446396 2.258482 2.264229 7.537732 5.750610 0.000000 7.956488 2.983407 3.602853 2.878419 6.724770 6.180418 2.272284 4.025141 8.393002 7.273951 2.350230 0.000000 5.201071 9.455000 10.230366 10.412709 1.444529 2.354887 6.470524 6.933154 2.420178 2.729510 6.303520 7.649777 0.000000 4.482435 6.265716 6.254906 6.207924 4.183858 4.967245 2.643093 2.695962 6.844272 4.605502 1.427322 3.635939 5.507868 0.000000 8.596953 2.357432 2.348204 2.353842 7.283457 7.035532 3.501462 3.544470 9.266317 8.127967 2.692800 1.373010 8.254098 4.119599 0.000000 6.591923 4.295263 4.725542 4.154741 5.658142 5.350946 1.212017 3.552383 7.504151 6.032973 1.382657 1.378695 6.689597 2.383431 2.384744 0.000000 6.414671 9.096374 9.892577 10.316555 2.356132 2.964636 6.975657 6.889274 3.305280 4.181096 6.540764 7.731063 1.524128 5.997775 8.146704 6.973943 0.000000 5.213402 10.943807 11.637329 11.844070 2.450272 3.670206 7.741928 8.029193 2.835616 3.070290 7.548558 9.055185 1.517311 6.589648 9.655649 8.017253 2.499867 0.000000 2.711234 8.183202 8.449668 8.414403 2.325682 3.784064 4.105981 4.543028 5.088985 2.372807 3.694028 5.639754 3.675734 2.400034 6.282563 4.341815 4.603318 4.460683 0.000000 3.992560 6.803713 7.089555 7.095304 2.831016 3.730926 3.106443 3.504625 5.522139 3.425263 2.416803 4.331892 4.131415 1.381304 4.922430 3.100683 4.701658 5.240162 1.388321 0.000000 6.718976 4.583213 4.086207 4.629131 5.764709 6.365734 3.549885 1.215803 8.456035 6.763515 1.386710 2.810891 6.965282 2.417184 2.414592 2.462844 6.959428 8.195725 4.585133 3.339069 0.000000 8.110890 3.334985 2.648511 3.409644 6.906506 7.139426 4.001104 2.357502 9.321002 7.947736 2.375339 2.380884 7.985336 3.696403 1.341608 2.790499 7.827518 9.309253 5.890320 4.567604 1.440484 0.000000 5.735290 9.235080 10.275790 10.182287 2.420928 1.319188 6.077429 7.509263 1.204442 2.737285 6.435009 7.406647 1.530899 5.759502 8.207563 6.501323 2.476259 2.529584 4.097599 4.417901 7.297313 8.187343 0.000000 3.974419 7.263498 6.982298 6.862695 4.944798 6.012060 3.429579 3.198036 7.684826 4.990650 2.441822 4.554903 6.339293 1.383414 4.980114 3.325210 6.994962 7.209977 2.783686 2.401905 3.185628 4.472424 6.665157 0.000000 3.089975 8.923668 9.437646 9.401245 1.323111 2.880766 4.977488 5.732476 3.729156 1.204784 4.865740 6.553241 2.385506 3.734480 7.267477 5.333543 3.599510 3.078459 1.485086 2.460105 5.749934 6.966493 2.814088 4.261715 0.000000 1.724534 8.967980 8.999193 8.903324 3.515118 5.076700 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3.721896 5.966773 6.311221 3.382877 4.144523 2.431402 7.577417 4.111952 4.146298 2.430203 0.000000 6.660171 5.443179 6.610747 6.528067 3.773560 2.513863 3.429658 5.069325 4.748230 4.656526 3.648339 3.917202 4.210289 3.802935 4.626489 3.407667 4.249563 5.703142 4.011413 3.098432 4.407090 4.855675 3.761425 5.098656 4.018098 5.253183 4.401635 5.711593 5.697951 2.821841 2.116986 1.083024 3.381479 4.894074 4.947947 6.029567 6.196162 6.246417 2.198072 5.703975 5.826271 4.702564 5.371172 3.864009 6.768382 3.532466 3.614978 3.077690 1.848141 0.000000 C20H18ClF3N2O6 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 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7014,3.5211,-.7628;-5.3726,-2.0448,.5578;-6.0909,-.3407,1.684;-6.3058,-.3669,-.4714;2.9963,-.2009,1.2024;2.5048,-2.2939,-.3584;-1.6287,.4151,-2.047;-1.8448,2.0173,2.2299;4.6661,-2.9322,-.3053;3.9852,.3754,-.7468;-1.7226,1.193,.0979;-3.4285,-.2003,-.7741;3.8459,-1.3868,1.3813;-.414,1.7768,-.0812;-4.1227,-.025,.4043;-2.2248,.4651,-.9819;3.2068,-2.1313,2.5529;5.2813,-.9799,1.6813;1.9807,1.4902,-.0487;.6963,.9925,.1823;-2.3666,1.3607,1.3309;-3.6517,.7141,1.4292;3.7432,-2.2766,.1306;-.2764,3.0837,-.5301;3.1152,.5309,.0852;2.1162,2.807,-.5052;-3.9349,-.9938,-1.9166;.9987,3.606,-.7272;-5.4798,-.6965,.5443;2.2643,-3.0912,-1.5456;.8092,-3.0764,-1.883;-.1713,-2.5184,-1.1776;2.1614,-2.3582,2.3397;3.7464,-3.063,2.7325;3.267,-1.5102,3.4484;5.7468,-.4836,.8317;5.2809,-.305,2.539;5.8628,-1.8668,1.9358;.5709,-.0213,.5344;-4.2059,.837,2.3458;-1.1517,3.6899,-.7268;-4.5023,-1.8448,-1.5569;-4.5524,-.3714,-2.5639;-3.0806,-1.3633,-2.4742;1.1221,4.6276,-1.0615;2.6102,-4.1129,-1.3641;2.8593,-2.677,-2.365;.5864,-3.595,-2.8127;-1.1985,-2.5711,-1.5198;.0109,-1.9988,-.245; 0.1957356 0.0754992 0.0640701 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= 829 829 829 829 829 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= 820 RedAO= T EigKep= 1.01D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 8.87D-07 NBFU= 816 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= 832 832 832 832 832 MxSgAt= 50 MxSgA2= 50. 1 -3.08203015e+00 -1.32900906e+00 3.24581016e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 9 9 9 8 8 8 8 8 8 7 7 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 0.012484715 -0.009838459 0.001323422 0.001234046 0.015954310 0.003681358 -0.007012839 -0.001616106 -0.013746104 -0.009213105 -0.003847630 0.011791544 -0.005308786 0.002156626 -0.011737035 -0.008248470 -0.002264300 -0.006738242 0.006712935 -0.001667161 0.016667035 0.007709380 -0.008328324 -0.018485287 0.011298384 0.004802367 0.009184562 0.010398101 -0.000556174 0.013384418 0.000588734 -0.000360188 -0.000579947 -0.002992541 0.003141616 0.001400364 0.006964065 0.007348834 -0.001068614 0.005880240 -0.003076775 0.000068832 -0.001004039 0.000734477 -0.000373185 -0.001878236 0.000664465 -0.004244154 -0.001194645 0.004245887 -0.003741663 0.006024293 -0.002435081 -0.000935396 0.001270011 0.002107409 -0.000640983 -0.001504370 0.005893868 -0.000984292 -0.011173208 0.007670277 0.006887280 0.000204574 -0.002190393 -0.006820885 0.000694990 -0.001515259 -0.005694092 -0.004183591 -0.003724662 0.000070509 -0.008343417 -0.007231198 -0.003077989 -0.005861797 0.002393685 -0.000770239 -0.002262738 0.004802778 0.006603666 -0.001351756 -0.004822662 0.000146533 0.010060528 -0.006565429 -0.000937650 -0.003441068 0.003351793 0.009646571 -0.001201073 0.001035391 0.002042891 -0.003245579 0.000330208 -0.003218677 -0.001622118 -0.001371667 0.001906948 0.001313146 0.001107408 0.001202127 0.000377475 -0.002044373 -0.000685009 -0.002301384 -0.000840952 0.001793132 -0.001670542 -0.000804302 -0.001517538 -0.000300335 0.001865294 0.000901997 0.000847898 0.000189843 0.000614092 -0.000404387 0.000227076 0.000190980 -0.001242825 0.000377954 -0.000305524 -0.002310088 0.000683297 -0.002781478 -0.001275259 -0.001680257 -0.000196292 0.002313935 -0.001186646 -0.000106935 0.000538094 -0.000941021 0.000051531 0.002028485 0.000379143 -0.001425516 0.001362478 -0.001570209 -0.000564376 -0.000256357 0.000300348 0.001739967 -0.001718723 -0.000283554 0.000244442 0.002216767 -0.001001571 -0.000167100 0.018485287 0.005112993 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2094.14587322348 -2094.14587440947 -0.000001185988 -2094.14587440755 0.000000001918 -2094.14587442432 -0.000000016770 -2094.14587442453 -0.000000000212 -2094.14587442452 0.000000000015 -2094.14587442456 -0.000000000047 -2094.14587442451 0.000000000057 -2094.14587442 8 2.086987275183e+03 -1.212320256568e+04 4.341737582186e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323153107 LenY= 11322426351 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) PT258165.500S 2023-03-27T20:18:03.000 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 F F F O O O O O O N N 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 0.462282 -0.061261 -0.147018 -0.072635 0.269357 0.002278 -0.333072 -0.361075 -0.347998 -0.148707 0.527723 0.029294 -0.045429 -0.693469 0.244751 -0.205993 -0.362147 -0.556864 0.141253 -0.099411 0.251482 -0.605060 0.154613 0.175805 -1.139636 -0.025980 -0.292032 -0.086506 0.560447 -0.168824 0.001079 -0.557465 0.190330 0.192003 0.186765 0.196834 0.185106 0.185074 0.196556 0.197201 0.184436 0.207523 0.225284 0.207539 0.190567 0.212239 0.212965 0.175561 0.179282 0.164952 -0.00000 -101.56762 -24.73938 -24.73707 -24.73681 -19.18736 -19.18541 -19.13701 -19.13365 -19.12589 -19.12453 -14.40699 -14.39761 -10.46273 -10.34367 -10.33227 -10.32376 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1.64220 1.64368 1.64748 1.65792 1.66382 1.67322 1.67921 1.68164 1.68764 1.69183 1.70892 1.71687 1.72407 1.72512 1.72971 1.73400 1.73945 1.74842 1.75513 1.76206 1.77566 1.78581 1.79443 1.80594 1.80761 1.81581 1.82612 1.83440 1.84509 1.84556 1.85186 1.86068 1.86230 1.87277 1.87838 1.89003 1.89547 1.91220 1.91741 1.92598 1.92771 1.93979 1.94352 1.94814 1.95122 1.95355 1.96740 1.97198 1.97913 1.98124 1.99980 2.01958 2.02036 2.02472 2.02952 2.03910 2.04504 2.05492 2.06635 2.07771 2.08434 2.10578 2.11635 2.11827 2.12426 2.13277 2.14517 2.14906 2.15902 2.16032 2.16915 2.18202 2.19291 2.21716 2.22410 2.23358 2.23645 2.24730 2.27139 2.28124 2.29351 2.31274 2.31980 2.33278 2.33591 2.35186 2.36435 2.37698 2.38554 2.41040 2.42147 2.45107 2.45656 2.47039 2.47507 2.48642 2.49115 2.49761 2.50383 2.50983 2.52559 2.53297 2.54271 2.55108 2.55828 2.56116 2.57176 2.57461 2.58612 2.59162 2.61149 2.61545 2.62767 2.63167 2.64029 2.64676 2.66472 2.66944 2.67605 2.68409 2.68467 2.68877 2.70117 2.70884 2.71605 2.73183 2.73501 2.75006 2.75621 2.76462 2.77083 2.77375 2.77999 2.78844 2.79340 2.80375 2.80994 2.81577 2.82789 2.83137 2.84055 2.85234 2.85597 2.86317 2.86980 2.88315 2.89422 2.90004 2.90903 2.91425 2.91829 2.92950 2.93234 2.94316 2.96301 2.96428 2.98363 2.99108 2.99731 2.99965 3.00894 3.01649 3.02492 3.03587 3.05002 3.05531 3.06158 3.07594 3.08210 3.08784 3.12862 3.14101 3.15620 3.16562 3.20014 3.21310 3.22448 3.23263 3.24655 3.25185 3.27659 3.28306 3.30574 3.32108 3.33529 3.35023 3.35357 3.36478 3.39610 3.40770 3.43371 3.46457 3.48822 3.48955 3.51757 3.53737 3.55873 3.57354 3.57880 3.59135 3.61443 3.62005 3.62829 3.67925 3.69097 3.70357 3.71555 3.72541 3.73126 3.74871 3.75718 3.76706 3.77627 3.79226 3.79577 3.80481 3.81179 3.81834 3.83707 3.84428 3.85788 3.86811 3.88034 3.89085 3.90116 3.92228 3.96087 3.96614 3.97821 3.99436 4.02694 4.06249 4.06587 4.08725 4.09240 4.11257 4.13851 4.15338 4.16454 4.18730 4.19347 4.23412 4.24105 4.29178 4.32471 4.36665 4.65393 4.73256 4.84434 4.89372 4.91341 4.94054 5.00921 5.08059 5.08217 5.09186 5.13921 5.14551 5.16819 5.18625 5.22321 5.26447 5.26819 5.35560 5.38370 5.41932 5.62597 5.67700 5.79517 5.84837 5.88543 5.90915 6.30124 6.33659 6.35582 6.37397 6.39198 6.42565 6.47180 6.71138 6.75787 9.79565 23.50214 23.56534 23.72575 23.75032 23.78614 23.85180 23.86013 23.87715 23.89554 23.90598 23.92190 23.96149 23.97304 23.97328 23.99437 24.03457 24.07841 24.15834 24.16656 24.28470 25.86841 26.21466 26.69745 35.56822 35.58872 49.92085 49.93727 50.00406 50.02006 50.02941 50.04699 66.73116 66.75046 66.81932 215.79227 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 F F F O O O O O O N N 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 0.465134 -0.067446 -0.142475 -0.078297 0.250752 -0.034230 -0.316277 -0.354660 -0.341412 -0.160654 0.639839 0.099668 0.014098 -1.086343 0.275176 -0.435647 -0.378732 -0.549171 0.420748 -0.283227 0.170457 -0.543890 0.123717 0.420435 -1.068752 -0.089258 -0.276659 -0.050192 0.558539 -0.133888 -0.019926 -0.528470 0.190417 0.194135 0.189679 0.197415 0.184603 0.184717 0.195797 0.200053 0.186542 0.207460 0.227823 0.206450 0.194506 0.213472 0.211285 0.176589 0.178623 0.161479 -0.00000 -3.24729943e+00 -1.21301350e+00 8.03813844e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2538 -3.0832 0.2043 8.8132 -205.1287 -183.5437 -194.7523 2.2890 24.5443 -5.8093 -10.6538 10.9312 -0.2774 2.2890 24.5443 -5.8093 -240.6285 5.3519 -0.2307 -52.5685 25.8934 52.3087 0.8832 -73.4584 -48.3263 -13.2648 -14472.1391 -4645.7555 -1970.6666 301.5490 466.4267 98.9175 -77.0491 27.1946 -7.0473 -3298.7485 -2421.4227 -1090.5917 -38.8788 71.7548 -4.2181 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2094.1458744 2.145E-9 2.974E-6 -3.3819127,8.9257302,-5.5438175,4.2595981,-18.4336632,0.3067286 C01 [X(C20H18Cl1F3N2O6)] -3.1128422 1.5224132 -0.1236457 0.000002627 0.000003894 0.000005080 -0.000002551 -0.000007569 -0.000003355 0.000000362 -0.000007392 -0.000001794 -0.000000342 -0.000006834 -0.000000508 0.000002287 0.000005137 0.000002076 0.000002240 0.000002556 -0.000001321 -0.000000477 -0.000000576 -0.000000258 0.000000903 -0.000005258 0.000002084 0.000000009 0.000006770 -0.000000064 0.000000807 0.000004519 0.000000848 0.000005124 0.000001654 0.000001440 0.000000857 -0.000001336 -0.000000039 -0.000003595 -0.000001904 -0.000000222 0.000000518 -0.000000766 0.000002179 -0.000001559 -0.000007031 0.000000644 0.000001123 -0.000003368 0.000002170 -0.000001814 0.000002172 -0.000002452 -0.000001456 0.000004138 -0.000000260 0.000001401 0.000001716 0.000002014 -0.000000335 -0.000000910 0.000002729 0.000000532 -0.000006972 0.000001023 0.000002148 -0.000004761 -0.000000889 -0.000006281 0.000003092 -0.000002803 0.000004474 -0.000002280 0.000003344 0.000001752 0.000002212 0.000002365 0.000006420 0.000001690 0.000004174 0.000000509 -0.000002478 -0.000002562 0.000002324 0.000000275 0.000004477 -0.000001004 -0.000003528 -0.000000969 -0.000001935 0.000003994 -0.000002993 -0.000002683 0.000003201 -0.000002102 -0.000000738 0.000001756 -0.000002119 -0.000001880 0.000000549 -0.000002540 -0.000002558 0.000001737 -0.000002793 -0.000001091 -0.000000090 -0.000001270 0.000000813 0.000004727 0.000000943 0.000000340 0.000002666 0.000000728 -0.000000707 0.000004301 -0.000000987 0.000000193 0.000000034 -0.000000113 0.000000382 -0.000007642 -0.000000063 0.000003675 -0.000002151 0.000004405 -0.000002337 -0.000002785 -0.000003458 -0.000000351 -0.000002255 0.000000377 -0.000000946 -0.000001268 -0.000001654 0.000004670 0.000000332 0.000006095 -0.000002951 0.000005257 -0.000003515 -0.000001534 0.000006214 -0.000001321 -0.000002872 0.000003776 -0.000002695 -0.000002814 0.000000855 -0.000002557 -0.000001678 -0.000000071 -0.000001521 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3721,-3.8888,.2718;-5.0279,2.7234,-.6106;-5.7248,1.4049,-2.1802;-6.2042,.9579,-.1155;3.1958,.2365,-.8071;2.6704,1.9547,1.15;-1.831,-.6352,1.7029;-1.6307,-1.1839,-2.8319;4.8628,2.3654,1.4755;3.8885,-.8687,1.0391;-1.7144,-.887,-.5637;-3.4075,.4351,.435;4.1468,1.3392,-.6078;-.4853,-1.626,-.3949;-3.9604,.606,-.8165;-2.2918,-.3789,.601;3.7157,2.3934,-1.6267;5.5742,.8683,-.8461;1.9094,-1.5843,-.1095;.7043,-.9192,-.3464;-2.2103,-.7013,-1.8609;-3.4215,.0777,-1.9341;3.9554,1.9243,.8021;-.5021,-3.0082,-.2604;3.1199,-.7401,.1085;1.8889,-2.9775,.0298;-3.992,.9927,1.6755;.6961,-3.6884,-.063;-5.2358,1.426,-.9315;2.3437,2.4788,2.462;.8609,2.5348,2.6334;-.0628,2.2559,1.7172;2.6717,2.6704,-1.4749;4.3413,3.2817,-1.5211;3.8409,1.9914,-2.6337;5.892,.1459,-.0964;5.6306,.4116,-1.8357;6.2471,1.7262,-.819;.6995,.1557,-.4566;-3.8648,.2251,-2.9058;-1.4377,-3.5512,-.3063;-4.4453,1.9567,1.4732;-4.7298,.3045,2.0873;-3.1887,1.1359,2.3907;.7007,-4.7665,.0278;2.7845,3.4743,2.5673;2.7995,1.8295,3.2155;.5631,2.8464,3.6319;-1.1179,2.3328,1.9537;.1951,1.9483,.7113; Gaussian 16 GINC-GARGANTA APULGAR Optimization butafenacil CONF400 water EM64L-G16RevC.01 144 C1[X(C20H18ClF3N2O6)] 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 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3721,-3.8888,.2718;-5.0279,2.7234,-.6106;-5.7248,1.4049,-2.1802;-6.2042,.9579,-.1155;3.1958,.2364,-.8071;2.6704,1.9547,1.15;-1.831,-.6352,1.7029;-1.6307,-1.1839,-2.8319;4.8628,2.3654,1.4755;3.8885,-.8687,1.0391;-1.7144,-.887,-.5637;-3.4075,.4351,.435;4.1468,1.3392,-.6078;-.4853,-1.626,-.3949;-3.9604,.606,-.8165;-2.2918,-.3789,.601;3.7157,2.3934,-1.6267;5.5742,.8683,-.8461;1.9094,-1.5843,-.1095;.7043,-.9192,-.3464;-2.2103,-.7013,-1.8609;-3.4215,.0777,-1.9341;3.9554,1.9243,.8021;-.5021,-3.0082,-.2604;3.1199,-.7401,.1085;1.8889,-2.9775,.0298;-3.992,.9927,1.6755;.6961,-3.6884,-.063;-5.2358,1.426,-.9315;2.3437,2.4788,2.462;.8609,2.5348,2.6334;-.0628,2.2559,1.7172;2.6717,2.6704,-1.4749;4.3413,3.2817,-1.5211;3.8409,1.9914,-2.6337;5.892,.1459,-.0964;5.6306,.4116,-1.8357;6.2471,1.7262,-.819;.6995,.1557,-.4566;-3.8648,.2251,-2.9058;-1.4377,-3.5512,-.3063;-4.4453,1.9567,1.4732;-4.7298,.3045,2.0873;-3.1887,1.1359,2.3907;.7007,-4.7665,.0278;2.7845,3.4743,2.5673;2.7995,1.8295,3.2155;.5631,2.8464,3.6319;-1.1179,2.3328,1.9537;.1951,1.9483,.7113; Optimization butafenacil CONF400 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 16 16 16 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 0 0 0 0 0 0 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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/14_herbicides/butafenacil/gaussian/water/CONF400/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 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 19 19 19 20 21 22 24 24 26 27 27 27 28 30 30 30 31 31 32 32 26 29 29 29 13 25 23 30 16 21 23 25 14 16 21 15 16 27 17 18 23 20 24 22 29 33 34 35 36 37 38 20 25 26 39 22 40 28 41 28 42 43 44 45 31 46 47 32 48 49 50 1.7576 1.3526 1.3412 1.3501 1.4698 1.3408 1.3316 1.4502 1.2216 1.2295 1.2131 1.2137 1.4441 1.3957 1.4011 1.3788 1.391 1.4803 1.5281 1.5218 1.5384 1.3846 1.3888 1.3485 1.5206 1.0907 1.0916 1.0915 1.0885 1.0914 1.0907 1.3967 1.4918 1.4003 1.0806 1.442 1.0781 1.3919 1.0828 1.3916 1.0843 1.0897 1.0851 1.082 1.4937 1.0939 1.0941 1.3305 1.0876 1.0841 1.083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 13 23 14 14 16 15 15 16 5 5 5 17 17 18 11 11 20 12 12 22 7 7 11 13 13 13 33 33 34 13 13 13 36 36 37 20 20 25 14 14 19 8 8 11 15 15 21 6 6 9 14 14 28 5 5 10 1 1 19 12 12 12 42 42 43 24 24 26 2 2 2 3 3 4 6 6 6 31 31 46 30 30 32 31 31 49 5 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 25 30 16 21 21 16 27 27 17 18 23 18 23 23 20 24 24 22 29 29 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 25 26 26 19 39 39 11 22 22 21 40 40 9 13 13 28 41 41 10 19 19 19 28 28 42 43 44 43 44 44 26 45 45 3 4 15 4 15 15 31 46 47 46 47 47 32 48 48 49 50 50 119.375 117.5174 116.162 118.5091 125.3006 120.1667 123.7476 115.9203 104.1628 110.6995 109.2153 111.9412 108.2739 112.2026 118.2994 120.6876 121.0025 122.9153 118.1541 118.9305 121.3505 122.2079 116.4405 110.6333 109.5867 109.1884 109.1743 109.368 108.8629 111.8034 108.6577 109.3545 109.3693 108.9552 108.6471 117.0934 118.5556 124.081 120.2741 120.0293 119.6602 120.8162 124.604 114.5796 120.3447 121.9422 117.7105 124.6527 111.6012 123.6387 119.3194 120.3624 120.3181 124.3907 110.9945 124.4683 121.146 117.8774 120.9438 110.0984 110.2494 108.0441 110.4195 108.3756 109.5977 119.8429 120.165 119.9895 106.9811 107.4198 111.7388 107.2027 111.575 111.6526 109.9383 108.9787 108.3479 110.7819 110.9076 107.8132 127.0316 112.8225 120.1454 120.6995 122.2619 117.0383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 25 25 25 13 13 30 30 23 23 23 16 16 21 21 14 14 21 21 14 14 16 16 16 16 27 27 15 15 27 27 15 15 15 16 16 16 5 5 5 18 18 18 23 23 23 5 5 5 17 17 17 23 23 23 5 5 17 17 18 18 11 11 24 24 11 11 20 20 12 12 29 29 12 12 12 22 22 22 25 25 26 26 20 20 26 26 20 20 25 25 8 8 11 11 14 14 41 41 1 1 19 19 6 6 46 46 47 47 30 30 48 48 5 5 5 5 5 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 26 26 26 26 30 30 30 30 30 30 31 31 31 31 13 13 13 25 25 23 23 30 30 30 14 14 14 14 16 16 16 16 21 21 21 21 15 15 15 15 16 16 16 16 27 27 27 27 27 27 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 20 20 20 20 24 24 24 24 22 22 22 22 29 29 29 29 29 29 20 20 20 20 25 25 25 25 26 26 26 26 22 22 22 22 28 28 28 28 28 28 28 28 31 31 31 31 31 31 32 32 32 32 17 18 23 10 19 9 13 31 46 47 20 24 20 24 7 12 7 12 8 22 8 22 22 29 22 29 7 11 7 11 42 43 44 42 43 44 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 9 6 9 6 9 19 39 19 39 28 41 28 41 21 40 21 40 2 3 4 2 3 4 14 39 14 39 5 10 5 10 1 28 1 28 15 40 15 40 26 45 26 45 24 45 24 45 32 48 32 48 32 48 49 50 49 50 -166.546 72.9689 -51.0516 -8.4615 167.3011 -3.9331 179.7256 175.5682 53.9749 -63.0826 -85.0131 93.8197 93.1582 -88.009 -5.2827 174.3628 176.6864 -3.6681 1.7441 -178.4343 179.7329 -0.4455 -4.1067 175.7803 -179.2367 0.6503 -174.511 5.8468 0.9875 -178.6548 -35.1961 86.8755 -153.3769 149.4849 -88.4435 31.3041 56.8526 177.283 -63.5617 176.5005 -63.0691 56.0862 -59.3019 61.1285 -179.7162 -66.4539 54.3499 172.7936 177.8116 -61.3846 57.0591 55.8378 176.6415 -64.9148 -37.873 145.742 74.955 -101.4299 -161.0038 22.6112 176.4009 -1.3967 -2.4281 179.7743 -178.2767 1.5952 0.5243 -179.6038 -0.3162 -179.7131 179.7976 0.4008 66.0177 -174.2615 -54.3171 -114.0906 5.6302 125.5746 -172.0959 5.7098 2.1817 179.9874 -46.0344 129.7242 140.0354 -44.2059 177.782 -0.0912 -8.3705 173.7563 -177.6871 1.7347 2.499 -178.0791 1.5679 -179.0248 -178.3041 1.1032 -179.7271 0.8645 -1.7863 178.8053 -4.8586 175.3857 115.6517 -64.1039 -124.6626 55.5817 -179.8908 -0.0938 -0.1512 179.6457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00195 0.00221 0.00298 0.00315 0.00360 0.00511 0.00607 0.00771 0.00892 0.01035 0.01099 0.01186 0.01504 0.01665 0.01744 0.01800 0.01836 0.01868 0.01999 0.02040 0.02234 0.02406 0.02421 0.02600 0.02883 0.02987 0.03268 0.03743 0.04099 0.04222 0.04346 0.04415 0.04475 0.04588 0.04683 0.05096 0.05653 0.05656 0.05920 0.05998 0.06515 0.06950 0.07494 0.08356 0.09820 0.10259 0.11053 0.11177 0.11259 0.11275 0.11615 0.12027 0.12308 0.12324 0.12413 0.12581 0.12693 0.13172 0.13487 0.14166 0.14708 0.14969 0.15599 0.15722 0.16103 0.17423 0.17548 0.17914 0.18055 0.18189 0.18491 0.18573 0.19574 0.19693 0.20197 0.20611 0.20827 0.21275 0.21477 0.21882 0.22314 0.22451 0.22502 0.23192 0.23425 0.23979 0.24344 0.24720 0.25465 0.25946 0.28177 0.28602 0.29500 0.29818 0.30707 0.31563 0.31898 0.32834 0.32900 0.33028 0.33331 0.33873 0.33961 0.34036 0.34088 0.34112 0.34258 0.34327 0.34662 0.34723 0.34943 0.34977 0.35072 0.35617 0.35746 0.35891 0.36099 0.36217 0.36368 0.36571 0.37119 0.37253 0.38340 0.39100 0.39864 0.42376 0.44541 0.44844 0.45763 0.46102 0.47013 0.47662 0.49322 0.51720 0.51808 0.55381 0.60260 0.62049 0.73852 0.77782 0.80746 0.81307 1.05340 Angle between quadratic step and forces= 80.14 degrees. 1 2 0.00010380 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.32135 2.55610 2.53456 2.55126 2.77748 2.53379 2.51629 2.74042 2.30850 2.32346 2.29235 2.29364 2.72887 2.63756 2.64774 2.60563 2.62859 2.79745 2.88778 2.87585 2.90717 2.61655 2.62438 2.54838 2.87348 2.06114 2.06274 2.06270 2.05703 2.06245 2.06108 2.63937 2.81906 2.64612 2.04198 2.72494 2.03728 2.63032 2.04610 2.62983 2.04894 2.05931 2.05045 2.04462 2.82275 2.06710 2.06753 2.51434 2.05529 2.04862 2.04662 2.08349 2.05107 2.02741 2.06837 2.18691 2.09730 2.15980 2.02319 1.81798 1.93207 1.90617 1.95374 1.88974 1.95830 2.06471 2.10640 2.11189 2.14528 2.06218 2.07573 2.11797 2.13293 2.03227 1.93091 1.91265 1.90570 1.90545 1.90883 1.90002 1.95134 1.89643 1.90860 1.90885 1.90163 1.89625 2.04367 2.06919 2.16562 2.09918 2.09491 2.08846 2.10864 2.17475 1.99979 2.10041 2.12829 2.05444 2.17560 1.94781 2.15790 2.08252 2.10072 2.09995 2.17103 1.93722 2.17238 2.11440 2.05735 2.11087 1.92158 1.92421 1.88572 1.92718 1.89151 1.91284 2.09165 2.09727 2.09421 1.86717 1.87483 1.95021 1.87104 1.94735 1.94871 1.91878 1.90204 1.89103 1.93351 1.93570 1.88170 2.21712 1.96912 2.09693 2.10660 2.13387 2.04270 -2.90678 1.27355 -0.89102 -0.14768 2.91996 -0.06865 3.13680 3.06424 0.94204 -1.10100 -1.48376 1.63746 1.62592 -1.53605 -0.09220 3.04321 3.08376 -0.06402 0.03044 -3.11427 3.13693 -0.00778 -0.07168 3.06794 -3.12827 0.01135 -3.04579 0.10205 0.01723 -3.11811 -0.61429 1.51626 -2.67693 2.60900 -1.54363 0.54636 0.99226 3.09417 -1.10936 3.08052 -1.10076 0.97889 -1.03501 1.06689 -3.13664 -1.15984 0.94859 3.01582 3.10340 -1.07136 0.99587 0.97455 3.08298 -1.13298 -0.66101 2.54368 1.30821 -1.77029 -2.81005 0.39464 3.07878 -0.02438 -0.04238 3.13765 -3.11152 0.02784 0.00915 -3.13468 -0.00552 -3.13658 3.13806 0.00699 1.15223 -3.04144 -0.94801 -1.99126 0.09826 2.19169 -3.00364 0.09965 0.03808 3.14137 -0.80345 2.26411 2.44408 -0.77154 3.10288 -0.00159 -0.14609 3.03262 -3.10123 0.03028 0.04362 -3.10807 0.02736 -3.12457 -3.11199 0.01926 -3.13683 0.01509 -0.03118 3.12074 -0.08480 3.06106 2.01850 -1.11882 -2.17577 0.97008 -3.13969 -0.00164 -0.00264 3.13541 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00002 0.00003 0.00005 0.00006 -0.00005 -0.00004 -0.00004 0.00002 0.00003 0.00021 0.00022 0.00002 0.00001 -0.00018 -0.00020 -0.00004 -0.00001 0.00017 0.00019 -0.00001 -0.00000 0.00008 0.00009 0.00008 0.00010 -0.00001 0.00001 0.00022 0.00021 0.00021 0.00031 0.00030 0.00030 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00007 0.00008 0.00007 0.00008 0.00006 0.00006 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00004 0.00001 0.00002 0.00001 0.00000 0.00003 0.00003 -0.00007 -0.00004 -0.00010 -0.00007 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00006 -0.00005 -0.00005 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00000 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-0.00005 -0.00004 0.00002 0.00002 0.00001 0.00001 3.32134 2.55609 2.53456 2.55127 2.77745 2.53379 2.51628 2.74042 2.30849 2.32346 2.29236 2.29364 2.72886 2.63756 2.64774 2.60563 2.62859 2.79744 2.88779 2.87585 2.90717 2.61654 2.62438 2.54838 2.87348 2.06114 2.06274 2.06270 2.05703 2.06245 2.06108 2.63937 2.81906 2.64612 2.04198 2.72494 2.03728 2.63032 2.04610 2.62984 2.04894 2.05931 2.05045 2.04462 2.82275 2.06710 2.06753 2.51434 2.05529 2.04862 2.04662 2.08349 2.05108 2.02742 2.06838 2.18690 2.09730 2.15982 2.02317 1.81799 1.93208 1.90617 1.95373 1.88973 1.95831 2.06471 2.10641 2.11189 2.14527 2.06218 2.07573 2.11798 2.13292 2.03227 1.93092 1.91265 1.90569 1.90545 1.90883 1.90002 1.95134 1.89643 1.90860 1.90885 1.90162 1.89625 2.04367 2.06919 2.16562 2.09918 2.09491 2.08846 2.10864 2.17475 1.99979 2.10041 2.12829 2.05443 2.17560 1.94781 2.15790 2.08252 2.10072 2.09995 2.17103 1.93722 2.17239 2.11440 2.05735 2.11086 1.92158 1.92422 1.88573 1.92717 1.89152 1.91284 2.09166 2.09727 2.09421 1.86717 1.87483 1.95022 1.87105 1.94735 1.94870 1.91878 1.90203 1.89103 1.93351 1.93571 1.88170 2.21711 1.96913 2.09693 2.10661 2.13387 2.04270 -2.90681 1.27352 -0.89106 -0.14766 2.91999 -0.06859 3.13686 3.06420 0.94200 -1.10104 -1.48374 1.63749 1.62612 -1.53583 -0.09218 3.04321 3.08357 -0.06422 0.03040 -3.11428 3.13710 -0.00758 -0.07169 3.06794 -3.12819 0.01145 -3.04571 0.10214 0.01723 -3.11811 -0.61407 1.51647 -2.67672 2.60932 -1.54333 0.54666 0.99226 3.09417 -1.10936 3.08052 -1.10076 0.97889 -1.03502 1.06689 -3.13664 -1.15986 0.94856 3.01579 3.10337 -1.07139 0.99584 0.97454 3.08296 -1.13299 -0.66094 2.54376 1.30828 -1.77021 -2.80999 0.39470 3.07879 -0.02438 -0.04237 3.13764 -3.11152 0.02783 0.00915 -3.13468 -0.00550 -3.13660 3.13807 0.00697 1.15215 -3.04152 -0.94809 -1.99133 0.09819 2.19162 -3.00367 0.09965 0.03807 3.14138 -0.80342 2.26415 2.44409 -0.77152 3.10289 -0.00159 -0.14607 3.03264 -3.10130 0.03023 0.04352 -3.10814 0.02736 -3.12458 -3.11200 0.01925 -3.13683 0.01509 -0.03117 3.12075 -0.08484 3.06102 2.01845 -1.11887 -2.17583 0.97004 -3.13967 -0.00162 -0.00263 3.13542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000626 0.000104 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.236712e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 19 19 19 20 21 22 24 24 26 27 27 27 28 30 30 30 31 31 32 32 26 29 29 29 13 25 23 30 16 21 23 25 14 16 21 15 16 27 17 18 23 20 24 22 29 33 34 35 36 37 38 20 25 26 39 22 40 28 41 28 42 43 44 45 31 46 47 32 48 49 50 1.7576 1.3526 1.3412 1.3501 1.4698 1.3408 1.3316 1.4502 1.2216 1.2295 1.2131 1.2137 1.4441 1.3957 1.4011 1.3788 1.391 1.4803 1.5281 1.5218 1.5384 1.3846 1.3888 1.3485 1.5206 1.0907 1.0916 1.0915 1.0885 1.0914 1.0907 1.3967 1.4918 1.4003 1.0806 1.442 1.0781 1.3919 1.0828 1.3916 1.0843 1.0897 1.0851 1.082 1.4937 1.0939 1.0941 1.3305 1.0876 1.0841 1.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 13 23 14 14 16 15 15 16 5 5 5 17 17 18 11 11 20 12 12 22 7 7 11 13 13 13 33 33 34 13 13 13 36 36 37 20 20 25 14 14 19 8 8 11 15 15 21 6 6 9 14 14 28 5 5 10 1 1 19 12 12 12 42 42 43 24 24 26 2 2 2 3 3 4 6 6 6 31 31 46 30 30 32 31 31 49 5 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 25 30 16 21 21 16 27 27 17 18 23 18 23 23 20 24 24 22 29 29 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 25 26 26 19 39 39 11 22 22 21 40 40 9 13 13 28 41 41 10 19 19 19 28 28 42 43 44 43 44 44 26 45 45 3 4 15 4 15 15 31 46 47 46 47 47 32 48 48 49 50 50 119.375 117.5174 116.162 118.5091 125.3006 120.1667 123.7476 115.9203 104.1628 110.6995 109.2153 111.9412 108.2739 112.2026 118.2994 120.6876 121.0025 122.9153 118.1541 118.9305 121.3505 122.2079 116.4405 110.6333 109.5867 109.1884 109.1743 109.368 108.8629 111.8034 108.6577 109.3545 109.3693 108.9552 108.6471 117.0934 118.5556 124.081 120.2741 120.0293 119.6602 120.8162 124.604 114.5796 120.3447 121.9422 117.7105 124.6527 111.6012 123.6387 119.3194 120.3624 120.3181 124.3907 110.9945 124.4683 121.146 117.8774 120.9438 110.0984 110.2494 108.0441 110.4195 108.3756 109.5977 119.8429 120.165 119.9895 106.9811 107.4198 111.7388 107.2027 111.575 111.6526 109.9383 108.9787 108.3479 110.7819 110.9076 107.8132 127.0316 112.8225 120.1454 120.6995 122.2619 117.0383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 25 25 25 13 13 30 30 23 23 23 16 16 21 21 14 14 21 21 14 14 16 16 16 16 27 27 15 15 27 27 15 15 15 16 16 16 5 5 5 18 18 18 23 23 23 5 5 5 17 17 17 23 23 23 5 5 17 17 18 18 11 11 24 24 11 11 20 20 12 12 29 29 12 12 12 22 22 22 25 25 26 26 20 20 26 26 20 20 25 25 8 8 11 11 14 14 41 41 1 1 19 19 6 6 46 46 47 47 30 30 48 5 5 5 5 5 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 26 26 26 26 30 30 30 30 30 30 31 31 31 13 13 13 25 25 23 23 30 30 30 14 14 14 14 16 16 16 16 21 21 21 21 15 15 15 15 16 16 16 16 27 27 27 27 27 27 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 20 20 20 20 24 24 24 24 22 22 22 22 29 29 29 29 29 29 20 20 20 20 25 25 25 25 26 26 26 26 22 22 22 22 28 28 28 28 28 28 28 28 31 31 31 31 31 31 32 32 32 17 18 23 10 19 9 13 31 46 47 20 24 20 24 7 12 7 12 8 22 8 22 22 29 22 29 7 11 7 11 42 43 44 42 43 44 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 9 6 9 6 9 19 39 19 39 28 41 28 41 21 40 21 40 2 3 4 2 3 4 14 39 14 39 5 10 5 10 1 28 1 28 15 40 15 40 26 45 26 45 24 45 24 45 32 48 32 48 32 48 49 50 49 -166.546 72.9689 -51.0516 -8.4615 167.3011 -3.9331 179.7256 175.5682 53.9749 -63.0826 -85.0131 93.8197 93.1582 -88.009 -5.2827 174.3628 176.6864 -3.6681 1.7441 -178.4343 179.7329 -0.4455 -4.1067 175.7803 -179.2367 0.6503 -174.511 5.8468 0.9875 -178.6548 -35.1961 86.8755 -153.3769 149.4849 -88.4435 31.3041 56.8526 177.283 -63.5617 176.5005 -63.0691 56.0862 -59.3019 61.1285 -179.7162 -66.4539 54.3499 172.7936 177.8116 -61.3846 57.0591 55.8378 176.6415 -64.9148 -37.873 145.742 74.955 -101.4299 -161.0038 22.6112 176.4009 -1.3967 -2.4281 179.7743 -178.2767 1.5952 0.5243 -179.6038 -0.3162 -179.7131 179.7976 0.4008 66.0177 -174.2615 -54.3171 -114.0906 5.6302 125.5746 -172.0959 5.7098 2.1817 179.9874 -46.0344 129.7242 140.0354 -44.2059 177.782 -0.0912 -8.3705 173.7563 -177.6871 1.7347 2.499 -178.0791 1.5679 -179.0248 -178.3041 1.1032 -179.7271 0.8645 -1.7863 178.8053 -4.8586 175.3857 115.6517 -64.1039 -124.6626 55.5817 -179.8908 -0.0938 -0.1512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 852 A 820 A 820 1313 852 122 122 3600.3748057603 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 -0.0647780945 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.726626 0.000000 10.806921 2.165226 0.000000 10.739957 2.178460 2.166256 0.000000 4.267661 8.593771 9.100997 9.452974 0.000000 5.950611 7.934384 9.048332 9.019619 2.656724 0.000000 6.301287 5.181968 5.865380 4.996980 5.685786 5.222596 0.000000 6.479030 5.634035 4.887540 5.734389 5.423300 6.648678 4.572291 0.000000 6.541101 10.114690 11.242146 11.269063 3.538571 2.254210 7.339091 8.562525 0.000000 3.158600 9.753257 10.389812 10.321403 2.260400 3.076859 5.762557 6.748711 3.405695 0.000000 5.964997 4.900699 4.893825 4.874762 5.042912 5.498888 2.283542 2.289086 7.615501 5.827600 0.000000 8.042726 2.992545 3.626275 2.897959 6.721977 6.305599 2.288784 4.055920 8.556076 7.436069 2.368938 0.000000 5.357839 9.278522 9.996278 10.369700 1.469777 2.376562 6.706064 6.685205 2.430179 2.766548 6.269855 7.679275 0.000000 4.521526 6.292829 6.310809 6.281800 4.145969 5.016621 2.682102 2.728791 6.930541 4.664736 1.444056 3.670990 5.504023 0.000000 8.669140 2.380198 2.368746 2.376932 7.165762 7.046544 3.524585 3.562744 9.284334 8.198963 2.708835 1.378841 8.142976 4.151672 0.000000 6.671409 4.310260 4.764722 4.196126 5.698640 5.510880 1.221604 3.587449 7.712587 6.215067 1.395736 1.390989 6.772582 2.410541 2.400763 0.000000 6.571827 8.808648 9.508285 10.136517 2.365290 2.999119 7.143131 6.544740 3.307587 4.216319 6.432476 7.669731 1.528150 5.943201 7.923023 6.981238 0.000000 5.359955 10.765731 11.390135 11.801350 2.461191 3.687281 7.974585 7.750163 2.852508 3.067992 7.502236 9.082855 1.521833 6.568284 9.538251 8.094586 2.527678 0.000000 2.756031 8.181313 8.456033 8.502571 2.335912 3.832689 4.263349 4.483771 5.180231 2.397508 3.718101 5.713451 3.714992 2.412013 6.304946 4.428069 4.624583 4.470826 0.000000 4.039557 6.796822 7.077987 7.162723 2.784800 3.789933 3.272335 3.420522 5.603660 3.472891 2.428636 4.399021 4.125450 1.384617 4.930222 3.188428 4.656273 5.211549 1.396693 0.000000 6.772897 4.607694 4.109694 4.663746 5.587127 6.319871 3.584547 1.229523 8.400338 6.755226 1.401123 2.827635 6.793150 2.445379 2.421291 2.484226 6.689553 8.005742 4.562811 3.291840 0.000000 8.170265 3.366313 2.669636 3.438809 6.714514 7.081417 4.033150 2.367430 9.246096 7.948080 2.392325 2.395954 7.786550 3.727398 1.348544 2.812763 7.509836 9.095711 5.874580 4.531823 1.441974 0.000000 5.866367 9.128714 10.142499 10.246603 2.452611 1.331565 6.390969 7.353291 1.213059 2.803838 6.474167 7.520887 1.538408 5.810122 8.186435 6.661222 2.485207 2.540093 4.162625 4.469232 7.211185 8.081827 0.000000 4.008522 7.311398 7.101931 6.947286 4.949836 6.056678 3.354292 3.348844 7.789137 5.054018 2.461900 4.558580 6.374387 1.388763 5.033047 3.295154 6.988133 7.231274 2.804564 2.413857 3.286539 4.565884 6.732566 0.000000 3.162988 8.882570 9.384482 9.480109 1.340822 2.923783 5.202327 5.604566 3.814525 1.213743 4.882983 6.640337 2.427222 3.746420 7.266279 5.446021 3.631129 3.085747 1.491782 2.464559 5.682548 6.901585 2.877232 4.289397 0.000000 1.757584 8.986213 9.058553 9.000353 3.568985 5.117744 4.703485 4.877894 6.283334 3.076369 4.207807 6.313550 4.913107 2.764671 6.911722 4.955480 5.909969 5.398020 1.400268 2.404420 5.055599 6.433642 5.375359 2.408719 2.554847 0.000000 8.945922 3.048654 4.247233 2.846525 7.641919 6.751947 2.705702 5.534408 8.962810 8.122252 3.706043 1.480348 8.460063 4.841635 2.522005 2.434435 8.501433 9.893670 6.682332 5.458815 4.306950 3.767209 8.049286 5.650992 7.485776 7.283887 0.000000 2.704281 8.612527 8.464769 8.318987 4.712360 6.100245 4.338973 4.399275 7.508424 4.399601 3.729472 5.838714 6.122163 2.399832 6.379116 4.507926 6.967886 6.721020 2.429288 2.783682 4.538998 5.885561 6.547807 1.391908 3.820508 1.391647 6.849337 0.000000 10.187799 1.352631 1.341232 1.350071 8.516013 8.192700 4.772996 4.839391 10.423972 9.612544 4.229150 2.488362 9.388585 5.671877 1.520581 3.777999 9.030454 10.824699 7.796902 6.413057 3.813484 2.472783 9.366517 6.520734 8.694345 8.430632 2.920804 7.880282 0.000000 6.811818 7.990049 9.370409 9.056644 4.054755 1.450167 5.263139 7.565457 2.707823 3.951745 6.078733 6.431246 3.738106 5.745841 7.348316 5.754718 4.313593 4.896231 4.828018 4.703288 7.038415 7.637352 2.379151 6.753969 4.062359 5.991065 6.554954 6.864684 8.370969 0.000000 7.290172 6.725787 8.235219 7.743254 4.750900 2.410724 4.261539 7.064399 4.169564 4.826154 5.344331 5.240252 4.767786 5.319360 6.234327 4.749651 5.130105 6.090894 5.058651 4.564413 6.332695 6.725963 3.647232 6.399686 4.712052 6.182284 5.181277 6.784241 7.148939 1.493735 0.000000 7.186458 5.503585 6.926246 6.539158 4.590016 2.807627 3.388980 5.914771 4.932761 5.082808 4.219947 4.018234 4.895515 4.439489 4.932893 3.627155 5.047479 6.345921 4.687580 3.863687 5.114642 5.418302 4.134346 5.640391 4.657617 5.834746 4.127465 6.251366 5.870660 2.528927 1.330530 0.000000 6.823809 7.748174 8.520623 9.141247 2.577704 2.720662 6.426459 5.933569 3.687670 4.508357 5.720380 6.752794 2.167849 5.439857 6.977132 6.184102 1.090708 3.473758 4.532935 4.246049 5.945709 6.637826 2.718254 6.617699 3.786763 5.897026 7.559363 6.806623 8.023275 3.955202 4.491698 4.223562 0.000000 7.454545 9.429839 10.260749 10.889544 3.330991 3.418644 7.989528 7.571240 3.176672 4.897460 7.413845 8.483607 2.155253 6.974931 8.750634 7.867636 1.091557 2.792886 5.620000 5.679312 7.674828 8.408172 2.718161 8.038039 4.508057 6.899036 9.214111 7.999702 9.773003 4.527701 5.470858 5.561824 1.778541 0.000000 6.575572 9.126002 9.594360 10.407323 2.613877 3.960713 7.607531 6.329217 4.250872 4.655256 6.590154 8.023494 2.150157 6.067373 8.129036 7.327343 1.091536 2.731528 4.784065 4.851871 6.668157 7.542804 3.438339 7.034859 3.937083 5.966043 8.995511 6.982641 9.252189 5.333430 6.075990 5.851350 1.780659 1.775772 0.000000 4.771184 11.231778 11.869210 12.123459 2.789767 3.899229 7.968202 8.114307 2.907987 2.516534 7.690386 9.319127 2.175190 6.625607 9.889429 8.230186 3.482730 1.088532 4.342200 5.301787 8.335393 9.493377 2.778655 7.131583 2.917469 5.078996 10.077205 6.457540 11.232302 4.957710 6.202543 6.572745 4.317813 3.777304 3.748437 0.000000 5.294926 10.974888 11.403936 11.971593 2.648938 4.478568 8.324192 7.500909 3.920537 3.597037 7.566522 9.318912 2.137718 6.605413 9.646940 8.326194 2.763657 1.091399 4.561850 5.315718 7.919507 9.058795 3.471669 7.196276 3.377883 5.382046 10.259586 6.655928 10.951003 5.791991 6.872454 6.959764 3.739880 3.162061 2.517002 1.778787 0.000000 6.401900 11.320946 12.053352 12.494812 3.395599 4.089231 8.785889 8.635969 2.754911 3.968538 8.383261 9.820894 2.146097 7.532772 10.268818 8.908429 2.739595 1.090679 5.502596 6.159871 8.860388 9.871373 2.814121 8.263077 4.089345 6.468340 10.564054 7.791215 11.487399 5.154451 6.448604 6.821101 3.755653 2.558261 3.025458 1.773635 1.772553 0.000000 4.902227 6.278535 6.767809 6.958529 2.522055 3.114731 3.419425 3.586981 5.094002 3.668234 2.631643 4.211900 3.647906 2.140629 4.695455 3.217454 3.933667 4.941837 2.147573 1.080568 3.342702 4.378621 3.913167 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0.1957356 0.0754992 0.0640701 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= 820 RedAO= T EigKep= 1.01D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 8.87D-07 NBFU= 816 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= 832 832 832 832 832 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2094.14587442440 -2094.14587442 1 2.086987276301e+03 -1.212320256394e+04 4.341737579334e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323153107 LenY= 11322426351 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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15524 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= 730000000 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= 8.47D-14 1.00D-09 XBig12= 3.07D+02 6.69D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 8.47D-14 1.00D-09 XBig12= 5.98D+01 1.14D+00. 150 vectors produced by pass 2 Test12= 8.47D-14 1.00D-09 XBig12= 6.02D-01 7.43D-02. 150 vectors produced by pass 3 Test12= 8.47D-14 1.00D-09 XBig12= 3.74D-03 4.58D-03. 150 vectors produced by pass 4 Test12= 8.47D-14 1.00D-09 XBig12= 1.24D-05 2.09D-04. 138 vectors produced by pass 5 Test12= 8.47D-14 1.00D-09 XBig12= 2.50D-08 7.95D-06. 72 vectors produced by pass 6 Test12= 8.47D-14 1.00D-09 XBig12= 4.05D-11 3.93D-07. 3 vectors produced by pass 7 Test12= 8.47D-14 1.00D-09 XBig12= 5.50D-14 2.29D-08. 2 vectors produced by pass 8 Test12= 8.47D-14 1.00D-09 XBig12= 9.23D-17 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 965 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 400.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 456.416 14.493 373.671 -11.898 16.860 370.965 466.566 11.620 390.254 -19.471 20.594 394.751 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT98794.600S 2023-03-27T23:44:14.000 -101.56762 -24.73938 -24.73707 -24.73681 -19.18736 -19.18541 -19.13701 -19.13365 -19.12589 -19.12453 -14.40699 -14.39761 -10.46273 -10.34367 -10.33227 -10.32376 -10.31358 -10.28277 -10.26755 -10.26275 -10.24092 -10.23630 -10.22115 -10.21209 -10.20706 -10.20593 -10.20397 -10.20197 -10.18188 -10.16926 -10.16434 -10.16402 -9.48231 -7.24697 -7.23723 -7.23661 -1.34700 -1.25871 -1.25578 -1.13949 -1.12185 -1.10522 -1.07119 -1.04679 -1.04303 -1.00557 -0.97310 -0.91368 -0.85995 -0.84234 -0.83363 -0.80260 -0.79005 -0.78116 -0.74639 -0.73631 -0.71973 -0.70304 -0.69463 -0.68330 -0.67012 -0.64816 -0.63907 -0.63136 -0.62462 -0.62208 -0.60900 -0.58478 -0.57414 -0.56717 -0.55052 -0.53239 -0.52094 -0.51389 -0.51194 -0.50821 -0.50267 -0.50145 -0.49913 -0.49164 -0.48576 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2.23645 2.24730 2.27139 2.28124 2.29351 2.31274 2.31980 2.33278 2.33591 2.35186 2.36435 2.37698 2.38554 2.41040 2.42147 2.45107 2.45656 2.47039 2.47507 2.48642 2.49115 2.49761 2.50383 2.50983 2.52559 2.53297 2.54271 2.55108 2.55828 2.56116 2.57176 2.57461 2.58612 2.59162 2.61149 2.61545 2.62767 2.63167 2.64029 2.64676 2.66472 2.66944 2.67605 2.68409 2.68467 2.68877 2.70117 2.70884 2.71605 2.73183 2.73501 2.75006 2.75621 2.76462 2.77083 2.77375 2.77999 2.78844 2.79340 2.80375 2.80994 2.81577 2.82789 2.83137 2.84055 2.85234 2.85597 2.86317 2.86980 2.88315 2.89422 2.90004 2.90903 2.91425 2.91829 2.92950 2.93234 2.94316 2.96301 2.96428 2.98363 2.99108 2.99731 2.99965 3.00894 3.01649 3.02492 3.03587 3.05002 3.05531 3.06158 3.07594 3.08210 3.08784 3.12862 3.14101 3.15620 3.16562 3.20014 3.21310 3.22448 3.23263 3.24655 3.25185 3.27659 3.28306 3.30574 3.32108 3.33529 3.35023 3.35357 3.36478 3.39610 3.40770 3.43371 3.46457 3.48822 3.48955 3.51757 3.53737 3.55873 3.57354 3.57880 3.59135 3.61443 3.62005 3.62829 3.67925 3.69097 3.70357 3.71555 3.72541 3.73126 3.74871 3.75718 3.76706 3.77627 3.79226 3.79577 3.80481 3.81179 3.81834 3.83707 3.84428 3.85788 3.86811 3.88034 3.89085 3.90116 3.92228 3.96087 3.96614 3.97821 3.99436 4.02694 4.06249 4.06587 4.08725 4.09240 4.11257 4.13851 4.15338 4.16454 4.18730 4.19347 4.23412 4.24105 4.29178 4.32471 4.36665 4.65393 4.73256 4.84434 4.89372 4.91341 4.94054 5.00921 5.08059 5.08217 5.09186 5.13921 5.14551 5.16819 5.18625 5.22321 5.26447 5.26819 5.35560 5.38370 5.41932 5.62597 5.67700 5.79517 5.84837 5.88543 5.90915 6.30124 6.33659 6.35582 6.37397 6.39198 6.42565 6.47180 6.71138 6.75787 9.79565 23.50214 23.56534 23.72575 23.75032 23.78614 23.85180 23.86013 23.87715 23.89554 23.90598 23.92190 23.96149 23.97304 23.97328 23.99437 24.03457 24.07841 24.15834 24.16656 24.28470 25.86841 26.21466 26.69745 35.56822 35.58872 49.92085 49.93727 50.00406 50.02006 50.02941 50.04699 66.73116 66.75046 66.81932 215.79227 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 F F F O O O O O O N N 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 0.465134 -0.067446 -0.142475 -0.078297 0.250752 -0.034230 -0.316277 -0.354660 -0.341412 -0.160654 0.639839 0.099668 0.014098 -1.086343 0.275176 -0.435647 -0.378732 -0.549171 0.420748 -0.283227 0.170457 -0.543890 0.123717 0.420435 -1.068752 -0.089258 -0.276659 -0.050192 0.558539 -0.133888 -0.019926 -0.528470 0.190417 0.194135 0.189679 0.197415 0.184603 0.184717 0.195797 0.200053 0.186542 0.207460 0.227823 0.206450 0.194506 0.213472 0.211285 0.176589 0.178623 0.161479 -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 30 31 32 Cl F F F O O O O O O N N C C C C C C C C C C C C C C C C C C C C 0.465134 -0.067446 -0.142475 -0.078297 0.250752 -0.034230 -0.316277 -0.354660 -0.341412 -0.160654 0.639839 0.099668 0.014098 -1.086343 0.275176 -0.435647 0.195498 0.017564 0.420748 -0.087430 0.170457 -0.343837 0.123717 0.606977 -1.068752 -0.089258 0.365073 0.144314 0.558539 0.290869 0.156663 -0.188368 0.00000 -3.24729964e+00 -1.21301394e+00 8.03810285e-02 4.56415813e+02 1.44930445e+01 3.73671259e+02 -1.18978545e+01 1.68597705e+01 3.70964908e+02 -9.1039 0.0015 0.0016 0.0019 4.7459 9.8781 14.4595 18.9421 28.3241 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 13.3244 18.9029 28.2851 39.1466 47.3564 57.1093 62.1284 65.7543 76.5290 79.2881 94.1079 97.2837 114.1903 123.4309 132.2469 137.8137 148.5956 158.1744 180.0127 190.1942 201.0463 204.7040 217.9891 223.2858 237.3684 250.0886 261.8320 295.0547 303.5162 310.6331 314.9213 340.9145 346.6848 355.0799 359.8902 367.3874 382.0140 418.4046 428.8165 446.9951 467.3019 475.0249 490.2709 518.2442 523.2472 533.1442 542.1358 574.2157 581.7738 603.1812 624.8975 638.1017 680.5986 689.4177 712.5402 718.5104 723.0844 732.9044 759.8139 764.6317 772.8470 788.6015 823.8107 841.9257 854.3446 855.1395 882.2176 893.8343 930.6344 937.6708 949.8839 959.6281 962.0467 972.9912 988.2283 997.0144 1012.8074 1036.0333 1039.2502 1051.7470 1059.8587 1074.0835 1089.9087 1107.6953 1121.9707 1124.0737 1142.8266 1153.9818 1168.5532 1187.1289 1189.9954 1217.1322 1229.5540 1244.4328 1256.9831 1272.8069 1276.4100 1290.2971 1297.1261 1304.9722 1316.1635 1329.4145 1388.5862 1401.7308 1411.9302 1416.9853 1423.4706 1444.6176 1445.8733 1466.2006 1470.0804 1470.9525 1472.5514 1478.7545 1492.9664 1495.8104 1504.0318 1504.8192 1613.7658 1624.5533 1637.6192 1671.3902 1699.3522 1703.4265 1710.5500 1722.2710 3044.5352 3048.2747 3058.7966 3083.5916 3084.7213 3124.8532 3130.7672 3132.6592 3142.5861 3148.6980 3153.9758 3174.8827 3202.8054 3205.3981 3214.8700 3229.8004 3239.4663 3256.1220 7.3407 7.2460 5.4263 5.3041 10.9759 5.2164 8.6186 7.1355 1.8851 4.8116 2.5499 3.7720 5.8814 4.4727 6.2496 4.2831 5.2756 9.3231 6.5695 1.9605 6.9930 4.5673 3.3804 1.3674 4.6039 3.5324 1.4391 2.5768 9.6392 11.4306 5.3640 3.2097 5.2779 7.2008 7.5761 8.1979 6.2895 4.3348 3.9013 5.0566 4.9837 6.0374 5.8545 6.2123 10.3950 10.9540 7.5606 1.2768 4.5478 3.3318 7.5419 4.2236 7.0219 5.8385 5.6773 8.3306 4.0193 4.8949 7.0091 8.7572 5.8836 7.1738 4.5239 2.1399 1.7987 3.0856 3.8531 5.6828 3.5233 1.5523 2.3033 1.3972 1.7190 3.9013 1.3723 2.3054 1.3237 1.4085 1.3721 5.8618 2.3746 11.3377 5.0772 1.8263 5.3320 4.1403 1.3363 1.7986 1.6162 3.1669 4.7626 4.8114 3.5489 3.3350 3.2338 1.0892 3.2337 1.7276 3.2823 2.3490 1.2706 7.8587 3.7842 1.2525 1.3075 1.3326 3.5064 1.2151 2.3522 1.0455 1.0812 1.1725 1.0481 1.0646 1.0662 1.3154 2.0642 1.4681 6.9493 10.7716 6.3635 9.2397 5.5161 9.8108 12.5084 9.6134 1.0572 1.0338 1.0359 1.1073 1.0403 1.1040 1.1035 1.1040 1.0704 1.1033 1.0802 1.0987 1.0907 1.1047 1.0966 1.1003 1.1059 1.0945 0.0008 0.0015 0.0026 0.0048 0.0145 0.0100 0.0196 0.0182 0.0065 0.0178 0.0133 0.0210 0.0452 0.0401 0.0644 0.0479 0.0686 0.1374 0.1254 0.0418 0.1665 0.1128 0.0946 0.0402 0.1528 0.1302 0.0581 0.1322 0.5232 0.6499 0.3134 0.2198 0.3737 0.5349 0.5781 0.6519 0.5408 0.4471 0.4227 0.5953 0.6412 0.8027 0.8291 0.9830 1.6768 1.8345 1.3092 0.2480 0.9069 0.7142 1.7352 1.0132 1.9164 1.6350 1.6983 2.5339 1.2382 1.5491 2.3841 3.0166 2.0705 2.6285 1.8089 0.8937 0.7735 1.3294 1.7669 2.6750 1.7979 0.8041 1.2245 0.7581 0.9374 2.1761 0.7896 1.3502 0.8000 0.8908 0.8731 3.8203 1.5716 7.7064 3.5535 1.3203 3.9546 3.0823 1.0283 1.4112 1.3003 2.6296 3.9736 4.1995 3.1611 3.0429 3.0104 1.0396 3.1041 1.6946 3.2538 2.3569 1.2968 8.1832 4.2990 1.4499 1.5357 1.5764 4.1861 1.4941 2.8972 1.3243 1.3767 1.4947 1.3390 1.3716 1.4002 1.7340 2.7511 1.9587 10.6628 16.7493 10.0547 15.2076 9.3854 16.7726 21.5637 16.8009 5.7735 5.6599 5.7102 6.2034 5.8325 6.3517 6.3728 6.3836 6.2281 6.4446 6.3308 6.5252 6.5920 6.6877 6.6779 6.7627 6.8380 6.8370 0.4401 0.7442 0.7037 0.8529 0.3021 0.9840 0.8854 0.5437 2.9581 1.8354 4.8576 0.9300 14.1357 6.9550 3.3653 1.3403 2.0743 1.1096 2.7795 4.0967 7.1687 8.1868 2.4244 0.0674 6.4487 0.0263 2.8034 5.6415 3.7056 1.0331 32.7098 2.4163 12.9954 3.3743 3.9587 13.7611 4.6360 15.2612 22.3712 69.5260 2.7318 34.8607 6.4548 5.2467 0.2611 9.3268 5.6589 24.4470 14.7491 9.8976 37.0452 8.2690 17.4342 8.7084 6.6197 27.5740 16.6213 4.4225 18.8116 49.6028 35.2099 21.5639 9.8506 72.6929 96.0500 12.3512 3.7189 23.8197 34.0045 14.7294 15.6721 58.7354 20.6320 21.4930 2.1343 65.4728 6.7810 30.5940 26.9700 230.4558 173.1671 498.8655 90.1361 53.9954 417.0996 532.2733 2.7817 86.0279 21.6619 659.1326 97.1949 138.3716 32.7780 155.3031 266.6895 11.8376 333.2505 26.0388 175.7520 88.4820 0.9688 193.8442 436.4475 9.6862 26.1553 19.1960 67.3833 3.7180 424.1388 10.9329 26.0794 40.9448 2.9272 15.1826 21.6717 293.6772 214.6255 147.7892 19.6632 1510.9671 29.7795 461.4308 190.9499 406.3819 755.1407 663.2893 20.3195 11.2203 14.1452 13.4124 26.3799 2.4797 26.4183 24.5554 11.4754 14.9764 3.3552 4.7550 0.2098 0.3861 0.2724 5.1765 8.4275 21.7152 0.05 -0.00 0.05 0.21 -0.09 0.06 0.08 -0.10 -0.00 0.08 -0.20 -0.00 -0.05 -0.01 -0.02 -0.10 -0.00 -0.02 0.08 0.03 0.01 -0.09 0.21 -0.07 -0.11 -0.04 -0.03 -0.04 -0.02 -0.01 -0.01 0.11 -0.02 0.08 -0.01 0.00 -0.08 -0.03 -0.02 0.00 0.10 -0.00 0.06 -0.00 -0.01 0.05 0.04 -0.01 -0.09 -0.02 -0.02 -0.07 -0.06 -0.03 -0.00 0.03 0.00 -0.02 0.06 -0.01 -0.04 0.14 -0.05 -0.01 0.08 -0.04 -0.10 -0.03 -0.03 0.04 0.10 0.03 -0.03 -0.00 -0.01 0.03 0.04 0.03 0.11 -0.09 0.04 0.05 0.07 0.04 0.11 -0.10 0.01 -0.12 -0.01 -0.01 -0.13 -0.02 0.02 -0.12 0.00 0.03 -0.10 0.01 -0.02 -0.11 -0.03 -0.03 -0.07 -0.02 -0.02 -0.06 -0.07 -0.03 -0.05 -0.07 -0.02 -0.09 -0.08 -0.03 -0.05 0.06 -0.03 -0.02 0.08 -0.05 0.06 0.13 0.03 0.38 -0.25 0.10 -0.13 -0.22 0.15 0.12 0.15 -0.09 0.08 0.08 0.07 -0.12 -0.01 -0.00 -0.14 -0.02 -0.02 -0.15 -0.04 0.04 -0.12 -0.00 0.05 -0.10 0.03 0.01 -0.02 0.01 0.09 -0.07 0.06 0.06 -0.12 0.14 -0.09 -0.01 0.00 -0.09 0.04 -0.03 -0.04 0.06 -0.05 -0.03 0.08 -0.15 0.09 -0.15 0.18 -0.04 0.09 0.03 -0.10 -0.04 -0.00 -0.07 -0.02 -0.01 0.04 0.01 -0.05 0.04 0.08 -0.00 -0.07 -0.01 -0.01 0.05 -0.05 0.05 -0.01 0.03 -0.08 0.06 0.14 -0.03 -0.06 0.08 0.05 -0.12 -0.02 -0.02 0.02 -0.01 -0.02 0.01 -0.10 0.11 -0.02 -0.11 0.12 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Gaussian 16 27-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C20H18ClF3N2O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.67200959999974 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/butafenacil/gaussian/wate #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction butafenacil CONF400 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 16 16 16 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 0 0 0 0 0 0 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 852 A 820 A 820 1313 852 122 122 3600.3748057603 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 -0.0647780945 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.726626 0.000000 10.806921 2.165226 0.000000 10.739957 2.178460 2.166256 0.000000 4.267661 8.593771 9.100997 9.452974 0.000000 5.950611 7.934384 9.048332 9.019619 2.656724 0.000000 6.301287 5.181968 5.865380 4.996980 5.685786 5.222596 0.000000 6.479030 5.634035 4.887540 5.734389 5.423300 6.648678 4.572291 0.000000 6.541101 10.114690 11.242146 11.269063 3.538571 2.254210 7.339091 8.562525 0.000000 3.158600 9.753257 10.389812 10.321403 2.260400 3.076859 5.762557 6.748711 3.405695 0.000000 5.964997 4.900699 4.893825 4.874762 5.042912 5.498888 2.283542 2.289086 7.615501 5.827600 0.000000 8.042726 2.992545 3.626275 2.897959 6.721977 6.305599 2.288784 4.055920 8.556076 7.436069 2.368938 0.000000 5.357839 9.278522 9.996278 10.369700 1.469777 2.376562 6.706064 6.685205 2.430179 2.766548 6.269855 7.679275 0.000000 4.521526 6.292829 6.310809 6.281800 4.145969 5.016621 2.682102 2.728791 6.930541 4.664736 1.444056 3.670990 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4.663746 5.587127 6.319871 3.584547 1.229523 8.400338 6.755226 1.401123 2.827635 6.793150 2.445379 2.421291 2.484226 6.689553 8.005742 4.562811 3.291840 0.000000 8.170265 3.366313 2.669636 3.438809 6.714514 7.081417 4.033150 2.367430 9.246096 7.948080 2.392325 2.395954 7.786550 3.727398 1.348544 2.812763 7.509836 9.095711 5.874580 4.531823 1.441974 0.000000 5.866367 9.128714 10.142499 10.246603 2.452611 1.331565 6.390969 7.353291 1.213059 2.803838 6.474167 7.520887 1.538408 5.810122 8.186435 6.661222 2.485207 2.540093 4.162625 4.469232 7.211185 8.081827 0.000000 4.008522 7.311398 7.101931 6.947286 4.949836 6.056678 3.354292 3.348844 7.789137 5.054018 2.461900 4.558580 6.374387 1.388763 5.033047 3.295154 6.988133 7.231274 2.804564 2.413857 3.286539 4.565884 6.732566 0.000000 3.162988 8.882570 9.384482 9.480109 1.340822 2.923783 5.202327 5.604566 3.814525 1.213743 4.882983 6.640337 2.427222 3.746420 7.266279 5.446021 3.631129 3.085747 1.491782 2.464559 5.682548 6.901585 2.877232 4.289397 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6.134646 4.960248 5.011899 4.847911 4.963134 7.567921 8.263741 2.677626 6.810696 4.044654 5.838249 7.014004 6.754283 9.051359 1.094089 2.143525 3.258757 4.766890 5.188550 5.943390 4.833987 5.961563 5.307931 4.549294 9.190066 7.701256 7.452471 7.764555 6.084405 7.620660 1.767993 0.000000 8.033938 7.019462 8.683137 7.962749 5.783410 3.375852 4.644763 7.926964 4.834230 5.619839 6.060373 5.639129 5.752376 6.108791 6.728294 5.266770 6.147948 7.005462 5.953311 5.479673 7.102735 7.384029 4.512877 7.110561 5.640472 6.974969 5.292648 7.508223 7.514623 2.162047 1.087613 2.099207 5.527855 6.404513 7.122725 7.042117 7.842370 7.305768 4.896364 8.319772 7.774415 5.525903 6.071311 4.306054 8.424062 2.542130 2.491804 0.000000 7.854824 4.692120 6.258928 5.660580 5.533987 3.891091 3.062757 5.960900 5.999958 6.012490 4.130426 3.339137 5.938500 4.646410 4.328499 3.249773 6.015556 7.400530 5.363356 4.380285 4.995050 5.050514 5.218387 5.814425 5.550411 6.398557 3.183300 6.604016 5.109197 3.501772 2.101985 1.084083 5.121599 6.540430 6.763914 7.623999 7.974516 7.893028 3.721896 5.966773 6.311221 3.382877 4.144523 2.431402 7.577417 4.111952 4.146298 2.430203 0.000000 6.660171 5.443179 6.610747 6.528067 3.773560 2.513863 3.429658 5.069325 4.748230 4.656526 3.648339 3.917202 4.210289 3.802935 4.626489 3.407667 4.249563 5.703142 4.011413 3.098432 4.407090 4.855675 3.761425 5.098656 4.018098 5.253183 4.401635 5.711593 5.697951 2.821841 2.116986 1.083024 3.381479 4.894074 4.947947 6.029567 6.196162 6.246417 2.198072 5.703975 5.826271 4.702564 5.371172 3.864009 6.768382 3.532466 3.614978 3.077690 1.848141 0.000000 C20H18ClF3N2O6 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 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7014,3.5211,-.7628;-5.3726,-2.0448,.5578;-6.0909,-.3407,1.684;-6.3058,-.3669,-.4714;2.9963,-.2009,1.2024;2.5048,-2.2939,-.3584;-1.6287,.4151,-2.047;-1.8448,2.0173,2.2299;4.6661,-2.9322,-.3053;3.9852,.3754,-.7468;-1.7226,1.193,.0979;-3.4285,-.2003,-.7741;3.8459,-1.3868,1.3813;-.414,1.7768,-.0812;-4.1227,-.025,.4043;-2.2248,.4651,-.9819;3.2068,-2.1313,2.5529;5.2813,-.9799,1.6813;1.9807,1.4902,-.0487;.6963,.9925,.1823;-2.3666,1.3607,1.3309;-3.6517,.7141,1.4292;3.7432,-2.2766,.1306;-.2764,3.0837,-.5301;3.1152,.5309,.0852;2.1162,2.807,-.5052;-3.9349,-.9938,-1.9166;.9987,3.606,-.7272;-5.4798,-.6965,.5443;2.2643,-3.0912,-1.5456;.8092,-3.0764,-1.883;-.1713,-2.5184,-1.1776;2.1614,-2.3582,2.3397;3.7464,-3.063,2.7325;3.267,-1.5102,3.4484;5.7468,-.4836,.8317;5.2809,-.305,2.539;5.8628,-1.8668,1.9358;.5709,-.0213,.5344;-4.2059,.837,2.3458;-1.1517,3.6899,-.7268;-4.5023,-1.8448,-1.5569;-4.5524,-.3714,-2.5639;-3.0806,-1.3633,-2.4742;1.1221,4.6276,-1.0615;2.6102,-4.1129,-1.3641;2.8593,-2.677,-2.365;.5864,-3.595,-2.8127;-1.1985,-2.5711,-1.5198;.0109,-1.9988,-.245; 0.1957356 0.0754992 0.0640701 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= 820 RedAO= T EigKep= 1.01D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 8.87D-07 NBFU= 816 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= 832 832 832 832 832 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2094.14587442463 -2094.14587442464 -0.000000000006 -2094.14587442 2 2.086987275551e+03 -1.212320256339e+04 4.341737579532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323153107 LenY= 11322426351 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. PT1277.400S 2023-03-27T23:47:17.000 -101.56762 -24.73938 -24.73707 -24.73681 -19.18736 -19.18541 -19.13701 -19.13365 -19.12589 -19.12453 -14.40699 -14.39761 -10.46273 -10.34367 -10.33227 -10.32376 -10.31358 -10.28277 -10.26755 -10.26275 -10.24092 -10.23630 -10.22115 -10.21209 -10.20706 -10.20593 -10.20397 -10.20197 -10.18188 -10.16926 -10.16434 -10.16402 -9.48231 -7.24697 -7.23723 -7.23661 -1.34700 -1.25871 -1.25578 -1.13949 -1.12185 -1.10522 -1.07119 -1.04679 -1.04303 -1.00557 -0.97310 -0.91368 -0.85995 -0.84234 -0.83363 -0.80260 -0.79005 -0.78116 -0.74639 -0.73631 -0.71973 -0.70304 -0.69463 -0.68330 -0.67012 -0.64816 -0.63907 -0.63136 -0.62462 -0.62208 -0.60900 -0.58478 -0.57414 -0.56717 -0.55052 -0.53239 -0.52094 -0.51389 -0.51194 -0.50821 -0.50267 -0.50145 -0.49913 -0.49164 -0.48576 -0.48422 -0.48170 -0.46958 -0.46557 -0.46171 -0.45953 -0.45533 -0.45194 -0.44950 -0.44859 -0.44334 -0.43896 -0.43451 -0.43170 -0.41889 -0.41770 -0.41523 -0.40921 -0.40428 -0.39920 -0.39547 -0.39271 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0.25222 0.25578 0.25944 0.26264 0.26430 0.26692 0.26876 0.27096 0.27323 0.27712 0.27938 0.28147 0.28579 0.28902 0.29031 0.29437 0.29730 0.29845 0.29910 0.30279 0.30786 0.31087 0.31319 0.31374 0.31530 0.31918 0.32374 0.32757 0.32849 0.33296 0.33401 0.33877 0.34096 0.34327 0.34759 0.34906 0.35026 0.35353 0.35522 0.35637 0.36224 0.36458 0.36910 0.37270 0.37438 0.37970 0.38123 0.38418 0.38805 0.39204 0.39282 0.39791 0.39973 0.40088 0.40449 0.40756 0.41314 0.41802 0.42036 0.42771 0.43150 0.43753 0.44020 0.44188 0.44698 0.45554 0.45676 0.46037 0.46089 0.46504 0.46808 0.46929 0.47458 0.47797 0.48307 0.48605 0.49323 0.49473 0.50764 0.51427 0.51633 0.51949 0.52589 0.52787 0.53474 0.53657 0.54082 0.54527 0.54891 0.55609 0.55746 0.55976 0.56651 0.56920 0.57547 0.58416 0.58668 0.58760 0.59448 0.59782 0.60316 0.61046 0.61197 0.61809 0.62785 0.63035 0.63461 0.63610 0.64516 0.64672 0.64717 0.64957 0.65797 0.66652 0.67257 0.67304 0.67857 0.68094 0.68783 0.69010 0.69294 0.69836 0.70292 0.70945 0.71274 0.71496 0.71831 0.72202 0.72399 0.72624 0.73325 0.73542 0.74165 0.74580 0.75190 0.75781 0.76713 0.76916 0.77408 0.77615 0.77858 0.78653 0.79007 0.79452 0.79634 0.79935 0.80337 0.80568 0.81279 0.82758 0.83431 0.84360 0.84773 0.85630 0.86762 0.87260 0.87728 0.87934 0.88653 0.89236 0.90058 0.90282 0.90576 0.91451 0.91971 0.92687 0.93650 0.94196 0.94395 0.94840 0.95531 0.96251 0.96758 0.97298 0.98043 0.98790 0.99469 0.99893 1.01446 1.02320 1.03010 1.03526 1.04349 1.05494 1.05953 1.06400 1.07452 1.08402 1.09286 1.10466 1.10622 1.11228 1.11788 1.12511 1.12805 1.13588 1.15048 1.15493 1.16603 1.17008 1.17266 1.18186 1.19539 1.20148 1.20694 1.20902 1.21710 1.22058 1.22910 1.23391 1.23753 1.24717 1.25299 1.25836 1.26571 1.27040 1.27675 1.28417 1.29622 1.30193 1.30460 1.30980 1.32573 1.33419 1.33513 1.33648 1.34143 1.35758 1.37740 1.38429 1.39523 1.40176 1.40651 1.40954 1.42146 1.42291 1.43552 1.43819 1.44304 1.44789 1.45786 1.46507 1.46633 1.47781 1.48269 1.48440 1.48768 1.49467 1.49556 1.49875 1.50672 1.51100 1.51505 1.52015 1.52422 1.52824 1.53534 1.54099 1.54682 1.54908 1.55190 1.55935 1.56859 1.57596 1.57861 1.58495 1.58713 1.59355 1.60160 1.60746 1.61213 1.61781 1.62105 1.63330 1.64083 1.64220 1.64368 1.64748 1.65792 1.66382 1.67322 1.67921 1.68164 1.68764 1.69183 1.70892 1.71687 1.72407 1.72512 1.72971 1.73400 1.73945 1.74842 1.75513 1.76206 1.77566 1.78581 1.79443 1.80594 1.80761 1.81581 1.82612 1.83440 1.84509 1.84556 1.85186 1.86068 1.86230 1.87277 1.87838 1.89003 1.89547 1.91220 1.91741 1.92598 1.92771 1.93979 1.94352 1.94814 1.95122 1.95355 1.96740 1.97198 1.97913 1.98124 1.99980 2.01958 2.02036 2.02472 2.02952 2.03910 2.04504 2.05492 2.06635 2.07771 2.08434 2.10578 2.11635 2.11827 2.12426 2.13277 2.14517 2.14906 2.15902 2.16032 2.16915 2.18202 2.19291 2.21716 2.22410 2.23358 2.23645 2.24730 2.27139 2.28124 2.29351 2.31274 2.31980 2.33278 2.33591 2.35186 2.36435 2.37698 2.38554 2.41040 2.42147 2.45107 2.45656 2.47039 2.47507 2.48642 2.49115 2.49761 2.50383 2.50983 2.52559 2.53297 2.54271 2.55108 2.55828 2.56116 2.57176 2.57461 2.58612 2.59162 2.61149 2.61545 2.62767 2.63167 2.64029 2.64676 2.66472 2.66944 2.67605 2.68409 2.68467 2.68877 2.70117 2.70884 2.71605 2.73183 2.73501 2.75006 2.75621 2.76462 2.77083 2.77375 2.77999 2.78844 2.79340 2.80375 2.80994 2.81577 2.82789 2.83137 2.84055 2.85234 2.85597 2.86317 2.86980 2.88315 2.89422 2.90004 2.90903 2.91425 2.91829 2.92950 2.93234 2.94316 2.96301 2.96428 2.98363 2.99108 2.99731 2.99965 3.00894 3.01649 3.02492 3.03587 3.05002 3.05531 3.06158 3.07594 3.08210 3.08784 3.12862 3.14101 3.15620 3.16562 3.20014 3.21310 3.22448 3.23263 3.24655 3.25185 3.27659 3.28306 3.30574 3.32108 3.33529 3.35023 3.35357 3.36478 3.39610 3.40770 3.43371 3.46457 3.48822 3.48955 3.51757 3.53737 3.55873 3.57354 3.57880 3.59135 3.61443 3.62005 3.62829 3.67925 3.69097 3.70357 3.71555 3.72541 3.73126 3.74871 3.75718 3.76706 3.77627 3.79226 3.79577 3.80481 3.81179 3.81834 3.83707 3.84428 3.85788 3.86811 3.88034 3.89085 3.90116 3.92228 3.96087 3.96614 3.97821 3.99436 4.02694 4.06249 4.06587 4.08725 4.09240 4.11257 4.13851 4.15338 4.16454 4.18730 4.19347 4.23412 4.24105 4.29178 4.32471 4.36665 4.65393 4.73256 4.84434 4.89372 4.91341 4.94054 5.00921 5.08059 5.08217 5.09186 5.13921 5.14551 5.16819 5.18625 5.22321 5.26447 5.26819 5.35560 5.38370 5.41932 5.62597 5.67700 5.79517 5.84837 5.88543 5.90915 6.30124 6.33659 6.35582 6.37397 6.39198 6.42565 6.47180 6.71138 6.75787 9.79565 23.50214 23.56534 23.72575 23.75032 23.78614 23.85180 23.86013 23.87715 23.89554 23.90598 23.92190 23.96149 23.97304 23.97328 23.99437 24.03457 24.07841 24.15834 24.16656 24.28470 25.86841 26.21466 26.69745 35.56822 35.58872 49.92085 49.93727 50.00406 50.02006 50.02941 50.04699 66.73116 66.75046 66.81932 215.79227 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 F F F O O O O O O N N 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 0.465134 -0.067446 -0.142475 -0.078297 0.250752 -0.034230 -0.316277 -0.354660 -0.341412 -0.160654 0.639839 0.099668 0.014098 -1.086343 0.275176 -0.435647 -0.378732 -0.549171 0.420748 -0.283227 0.170457 -0.543890 0.123717 0.420435 -1.068752 -0.089258 -0.276659 -0.050192 0.558539 -0.133888 -0.019926 -0.528470 0.190417 0.194135 0.189679 0.197415 0.184603 0.184717 0.195797 0.200053 0.186542 0.207460 0.227823 0.206450 0.194506 0.213472 0.211285 0.176589 0.178623 0.161479 -0.00000 -8.2538 -3.0832 0.2043 8.8132 -205.1287 -183.5437 -194.7523 2.2890 24.5443 -5.8093 -10.6538 10.9312 -0.2774 2.2890 24.5443 -5.8093 -240.6285 5.3519 -0.2307 -52.5685 25.8934 52.3087 0.8832 -73.4584 -48.3263 -13.2648 -14472.1391 -4645.7555 -1970.6666 301.5490 466.4267 98.9175 -77.0491 27.1946 -7.0473 -3298.7485 -2421.4227 -1090.5917 -38.8788 71.7548 -4.2181 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-03-27T00:00:00.000 0 Wavefunction butafenacilCONF400 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2094.1458744 RMSD=2.610e-09 Dipole=-3.1128422,1.5224133,-0.1236456 Quadrupole=-3.3819128,8.9257302,-5.5438174,4.2595989,-18.4336638,0.3067283 PG=C01 [X(C20H18Cl1F3N2O6)] 0 3.3721033056 -3.8888248859 0.2717974329 0 -5.0279085206 2.723417814 -0.6105569515 0 -5.7248223292 1.4048519566 -2.1802376854 0 -6.204202642 0.9579309723 -0.115504563 0 3.1957936844 0.2364503208 -0.8070682165 0 2.6704063599 1.9546536288 1.1499518546 0 -1.8309747985 -0.6351941065 1.7029113927 0 -1.630684915 -1.1838531626 -2.8319203771 0 4.8628473869 2.365353959 1.4755147528 0 3.8884579721 -0.8686638968 1.0391030901 0 -1.7143608826 -0.8869924008 -0.5637079286 0 -3.4074523683 0.4351139081 0.4349634731 0 4.1467853131 1.3392390849 -0.6077788858 0 -0.4852859677 -1.6260404709 -0.3949485042 0 -3.9604256477 0.6060132401 -0.8165222017 0 -2.2917674495 -0.3788513311 0.600969914 0 3.7157147317 2.393430403 -1.6266508959 0 5.574172145 0.8683183042 -0.8460588648 0 1.9094133885 -1.5842959879 -0.1095042346 0 0.7043218222 -0.9191849601 -0.3464291175 0 -2.2103198576 -0.7013006482 -1.8608930363 0 -3.4215473638 0.0777059319 -1.934141552 0 3.9553718439 1.9243368039 0.8020870936 0 -0.5021065135 -3.0081629502 -0.2603522731 0 3.1198973699 -0.740137958 0.1085294522 0 1.8888742138 -2.9774647428 0.0298112419 0 -3.9919758455 0.9927321892 1.6754575376 0 0.6961236921 -3.6883884985 -0.0630061364 0 -5.235815745 1.4259683281 -0.9315068141 0 2.3436744732 2.478754878 2.462030274 0 0.8608580502 2.5348211485 2.6333702666 0 -0.0627742727 2.2559035823 1.7171727156 0 2.6717229528 2.6703629918 -1.4748836416 0 4.3412510933 3.2817160725 -1.5210607795 0 3.8408526627 1.9913587057 -2.6336908707 0 5.8920131994 0.1458566813 -0.0964396464 0 5.6305550832 0.4116431009 -1.8357159122 0 6.2471073126 1.7262266901 -0.8190174724 0 0.6995116931 0.155740798 -0.4566087853 0 -3.8647999969 0.2251111053 -2.9057674521 0 -1.4377208436 -3.5511771656 -0.306309469 0 -4.4453105448 1.956669808 1.4731707016 0 -4.7297519129 0.3045240828 2.0872664603 0 -3.1886895269 1.1358593226 2.3907078964 0 0.7006722378 -4.7665253707 0.0278151924 0 2.7844554175 3.4743296189 2.5673005275 0 2.7995062377 1.8295254376 3.2155218198 0 0.5630557951 2.8463663452 3.6319472317 0 -1.1179342455 2.3328263614 1.9537230422 0 0.1951190366 1.9482538859 0.7112981977 Gaussian 16 27-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C20H18ClF3N2O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3721,-3.8888,.2718;-5.0279,2.7234,-.6106;-5.7248,1.4049,-2.1802;-6.2042,.9579,-.1155;3.1958,.2364,-.8071;2.6704,1.9547,1.15;-1.831,-.6352,1.7029;-1.6307,-1.1839,-2.8319;4.8628,2.3654,1.4755;3.8885,-.8687,1.0391;-1.7144,-.887,-.5637;-3.4075,.4351,.435;4.1468,1.3392,-.6078;-.4853,-1.626,-.3949;-3.9604,.606,-.8165;-2.2918,-.3789,.601;3.7157,2.3934,-1.6267;5.5742,.8683,-.8461;1.9094,-1.5843,-.1095;.7043,-.9192,-.3464;-2.2103,-.7013,-1.8609;-3.4215,.0777,-1.9341;3.9554,1.9243,.8021;-.5021,-3.0082,-.2604;3.1199,-.7401,.1085;1.8889,-2.9775,.0298;-3.992,.9927,1.6755;.6961,-3.6884,-.063;-5.2358,1.426,-.9315;2.3437,2.4788,2.462;.8609,2.5348,2.6334;-.0628,2.2559,1.7172;2.6717,2.6704,-1.4749;4.3413,3.2817,-1.5211;3.8409,1.9914,-2.6337;5.892,.1459,-.0964;5.6306,.4116,-1.8357;6.2471,1.7262,-.819;.6995,.1557,-.4566;-3.8648,.2251,-2.9058;-1.4377,-3.5512,-.3063;-4.4453,1.9567,1.4732;-4.7298,.3045,2.0873;-3.1887,1.1359,2.3907;.7007,-4.7665,.0278;2.7845,3.4743,2.5673;2.7995,1.8295,3.2155;.5631,2.8464,3.6319;-1.1179,2.3328,1.9537;.1951,1.9483,.7113; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/butafenacil/gaussian/wate #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum butafenacil CONF400 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 16 16 16 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 0 0 0 0 0 0 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 852 A 820 A 820 1313 852 122 122 3600.3748057603 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 -0.0647780945 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.726626 0.000000 10.806921 2.165226 0.000000 10.739957 2.178460 2.166256 0.000000 4.267661 8.593771 9.100997 9.452974 0.000000 5.950611 7.934384 9.048332 9.019619 2.656724 0.000000 6.301287 5.181968 5.865380 4.996980 5.685786 5.222596 0.000000 6.479030 5.634035 4.887540 5.734389 5.423300 6.648678 4.572291 0.000000 6.541101 10.114690 11.242146 11.269063 3.538571 2.254210 7.339091 8.562525 0.000000 3.158600 9.753257 10.389812 10.321403 2.260400 3.076859 5.762557 6.748711 3.405695 0.000000 5.964997 4.900699 4.893825 4.874762 5.042912 5.498888 2.283542 2.289086 7.615501 5.827600 0.000000 8.042726 2.992545 3.626275 2.897959 6.721977 6.305599 2.288784 4.055920 8.556076 7.436069 2.368938 0.000000 5.357839 9.278522 9.996278 10.369700 1.469777 2.376562 6.706064 6.685205 2.430179 2.766548 6.269855 7.679275 0.000000 4.521526 6.292829 6.310809 6.281800 4.145969 5.016621 2.682102 2.728791 6.930541 4.664736 1.444056 3.670990 5.504023 0.000000 8.669140 2.380198 2.368746 2.376932 7.165762 7.046544 3.524585 3.562744 9.284334 8.198963 2.708835 1.378841 8.142976 4.151672 0.000000 6.671409 4.310260 4.764722 4.196126 5.698640 5.510880 1.221604 3.587449 7.712587 6.215067 1.395736 1.390989 6.772582 2.410541 2.400763 0.000000 6.571827 8.808648 9.508285 10.136517 2.365290 2.999119 7.143131 6.544740 3.307587 4.216319 6.432476 7.669731 1.528150 5.943201 7.923023 6.981238 0.000000 5.359955 10.765731 11.390135 11.801350 2.461191 3.687281 7.974585 7.750163 2.852508 3.067992 7.502236 9.082855 1.521833 6.568284 9.538251 8.094586 2.527678 0.000000 2.756031 8.181313 8.456033 8.502571 2.335912 3.832689 4.263349 4.483771 5.180231 2.397508 3.718101 5.713451 3.714992 2.412013 6.304946 4.428069 4.624583 4.470826 0.000000 4.039557 6.796822 7.077987 7.162723 2.784800 3.789933 3.272335 3.420522 5.603660 3.472891 2.428636 4.399021 4.125450 1.384617 4.930222 3.188428 4.656273 5.211549 1.396693 0.000000 6.772897 4.607694 4.109694 4.663746 5.587127 6.319871 3.584547 1.229523 8.400338 6.755226 1.401123 2.827635 6.793150 2.445379 2.421291 2.484226 6.689553 8.005742 4.562811 3.291840 0.000000 8.170265 3.366313 2.669636 3.438809 6.714514 7.081417 4.033150 2.367430 9.246096 7.948080 2.392325 2.395954 7.786550 3.727398 1.348544 2.812763 7.509836 9.095711 5.874580 4.531823 1.441974 0.000000 5.866367 9.128714 10.142499 10.246603 2.452611 1.331565 6.390969 7.353291 1.213059 2.803838 6.474167 7.520887 1.538408 5.810122 8.186435 6.661222 2.485207 2.540093 4.162625 4.469232 7.211185 8.081827 0.000000 4.008522 7.311398 7.101931 6.947286 4.949836 6.056678 3.354292 3.348844 7.789137 5.054018 2.461900 4.558580 6.374387 1.388763 5.033047 3.295154 6.988133 7.231274 2.804564 2.413857 3.286539 4.565884 6.732566 0.000000 3.162988 8.882570 9.384482 9.480109 1.340822 2.923783 5.202327 5.604566 3.814525 1.213743 4.882983 6.640337 2.427222 3.746420 7.266279 5.446021 3.631129 3.085747 1.491782 2.464559 5.682548 6.901585 2.877232 4.289397 0.000000 1.757584 8.986213 9.058553 9.000353 3.568985 5.117744 4.703485 4.877894 6.283334 3.076369 4.207807 6.313550 4.913107 2.764671 6.911722 4.955480 5.909969 5.398020 1.400268 2.404420 5.055599 6.433642 5.375359 2.408719 2.554847 0.000000 8.945922 3.048654 4.247233 2.846525 7.641919 6.751947 2.705702 5.534408 8.962810 8.122252 3.706043 1.480348 8.460063 4.841635 2.522005 2.434435 8.501433 9.893670 6.682332 5.458815 4.306950 3.767209 8.049286 5.650992 7.485776 7.283887 0.000000 2.704281 8.612527 8.464769 8.318987 4.712360 6.100245 4.338973 4.399275 7.508424 4.399601 3.729472 5.838714 6.122163 2.399832 6.379116 4.507926 6.967886 6.721020 2.429288 2.783682 4.538998 5.885561 6.547807 1.391908 3.820508 1.391647 6.849337 0.000000 10.187799 1.352631 1.341232 1.350071 8.516013 8.192700 4.772996 4.839391 10.423972 9.612544 4.229150 2.488362 9.388585 5.671877 1.520581 3.777999 9.030454 10.824699 7.796902 6.413057 3.813484 2.472783 9.366517 6.520734 8.694345 8.430632 2.920804 7.880282 0.000000 6.811818 7.990049 9.370409 9.056644 4.054755 1.450167 5.263139 7.565457 2.707823 3.951745 6.078733 6.431246 3.738106 5.745841 7.348316 5.754718 4.313593 4.896231 4.828018 4.703288 7.038415 7.637352 2.379151 6.753969 4.062359 5.991065 6.554954 6.864684 8.370969 0.000000 7.290172 6.725787 8.235219 7.743254 4.750900 2.410724 4.261539 7.064399 4.169564 4.826154 5.344331 5.240252 4.767786 5.319360 6.234327 4.749651 5.130105 6.090894 5.058651 4.564413 6.332695 6.725963 3.647232 6.399686 4.712052 6.182284 5.181277 6.784241 7.148939 1.493735 0.000000 7.186458 5.503585 6.926246 6.539158 4.590016 2.807627 3.388980 5.914771 4.932761 5.082808 4.219947 4.018234 4.895515 4.439489 4.932893 3.627155 5.047479 6.345921 4.687580 3.863687 5.114642 5.418302 4.134346 5.640391 4.657617 5.834746 4.127465 6.251366 5.870660 2.528927 1.330530 0.000000 6.823809 7.748174 8.520623 9.141247 2.577704 2.720662 6.426459 5.933569 3.687670 4.508357 5.720380 6.752794 2.167849 5.439857 6.977132 6.184102 1.090708 3.473758 4.532935 4.246049 5.945709 6.637826 2.718254 6.617699 3.786763 5.897026 7.559363 6.806623 8.023275 3.955202 4.491698 4.223562 0.000000 7.454545 9.429839 10.260749 10.889544 3.330991 3.418644 7.989528 7.571240 3.176672 4.897460 7.413845 8.483607 2.155253 6.974931 8.750634 7.867636 1.091557 2.792886 5.620000 5.679312 7.674828 8.408172 2.718161 8.038039 4.508057 6.899036 9.214111 7.999702 9.773003 4.527701 5.470858 5.561824 1.778541 0.000000 6.575572 9.126002 9.594360 10.407323 2.613877 3.960713 7.607531 6.329217 4.250872 4.655256 6.590154 8.023494 2.150157 6.067373 8.129036 7.327343 1.091536 2.731528 4.784065 4.851871 6.668157 7.542804 3.438339 7.034859 3.937083 5.966043 8.995511 6.982641 9.252189 5.333430 6.075990 5.851350 1.780659 1.775772 0.000000 4.771184 11.231778 11.869210 12.123459 2.789767 3.899229 7.968202 8.114307 2.907987 2.516534 7.690386 9.319127 2.175190 6.625607 9.889429 8.230186 3.482730 1.088532 4.342200 5.301787 8.335393 9.493377 2.778655 7.131583 2.917469 5.078996 10.077205 6.457540 11.232302 4.957710 6.202543 6.572745 4.317813 3.777304 3.748437 0.000000 5.294926 10.974888 11.403936 11.971593 2.648938 4.478568 8.324192 7.500909 3.920537 3.597037 7.566522 9.318912 2.137718 6.605413 9.646940 8.326194 2.763657 1.091399 4.561850 5.315718 7.919507 9.058795 3.471669 7.196276 3.377883 5.382046 10.259586 6.655928 10.951003 5.791991 6.872454 6.959764 3.739880 3.162061 2.517002 1.778787 0.000000 6.401900 11.320946 12.053352 12.494812 3.395599 4.089231 8.785889 8.635969 2.754911 3.968538 8.383261 9.820894 2.146097 7.532772 10.268818 8.908429 2.739595 1.090679 5.502596 6.159871 8.860388 9.871373 2.814121 8.263077 4.089345 6.468340 10.564054 7.791215 11.487399 5.154451 6.448604 6.821101 3.755653 2.558261 3.025458 1.773635 1.772553 0.000000 4.902227 6.278535 6.767809 6.958529 2.522055 3.114731 3.419425 3.586981 5.094002 3.668234 2.631643 4.211900 3.647906 2.140629 4.695455 3.217454 3.933667 4.941837 2.147573 1.080568 3.342702 4.378621 3.913167 3.390087 2.642016 3.386468 5.220758 3.864229 6.088277 4.076533 3.903079 3.117225 3.354076 4.915999 4.239953 5.204987 5.126657 5.776987 0.000000 8.910340 3.586412 2.319022 3.714215 7.365911 7.883470 5.110430 2.642329 9.997405 8.767631 3.368443 3.378424 8.408777 4.599140 2.125835 3.890554 7.987612 9.682474 6.665927 5.360644 2.165019 1.078081 8.819900 5.362834 7.668356 7.209638 4.646831 6.648218 2.686903 8.511012 7.638629 6.320688 7.124101 8.865637 7.910167 10.153522 9.557279 10.433530 5.180360 0.000000 4.856194 7.235507 6.815649 6.564131 6.005526 7.022220 3.562945 3.467011 8.824817 6.113444 2.690848 4.507754 7.429251 2.149684 4.889436 3.408255 7.977441 8.306017 3.887243 3.393721 3.336980 4.444569 7.765001 1.082751 5.370839 3.392397 5.576624 2.152049 6.291929 7.636932 7.138947 6.301361 7.547228 9.031089 7.999984 8.212010 8.246427 9.336511 4.281541 5.187316 0.000000 9.834890 2.295483 3.910121 2.571978 8.157519 7.123054 3.688535 6.026509 9.317126 8.810370 4.437722 2.114274 8.862036 5.657515 2.702236 3.294411 8.740823 10.341826 7.444852 6.172536 4.814143 4.023478 8.427506 6.572939 8.146618 8.157871 1.084255 7.788509 2.586313 6.880460 5.462211 4.399512 7.736443 9.376824 9.248136 10.611455 10.717225 10.937780 5.782438 4.744511 6.522923 0.000000 9.301621 3.635684 4.518017 2.730045 8.437777 7.639622 3.071434 6.001490 9.830525 8.760625 4.188074 2.120291 9.334175 5.282420 3.019064 2.935958 9.459525 10.728146 7.243753 6.078610 4.790322 4.234922 8.927870 5.861586 8.162335 7.668819 1.089739 7.071573 3.259867 7.409527 6.043788 5.072034 8.547979 10.206213 9.929155 10.845075 11.078683 11.443739 5.997528 5.068021 5.606524 1.785387 0.000000 8.531192 3.861432 5.234297 3.925058 7.196967 6.044742 2.335184 5.923199 8.196126 7.478701 3.872228 2.088980 7.927262 4.764070 3.341053 2.510374 8.086498 9.345372 6.296107 5.183692 4.733759 4.458501 7.360912 5.605245 6.966059 6.948016 1.085052 6.662271 3.913055 5.693462 4.291249 3.388140 7.186232 8.752522 8.682795 9.467057 9.806438 9.984244 4.917922 5.416571 5.684022 1.759176 1.777095 0.000000 2.822486 9.451106 9.178691 8.970353 5.652648 7.093186 5.126703 5.142845 8.383510 5.135952 4.607935 6.640746 7.039889 3.383470 7.162605 5.341805 7.943092 7.501075 3.406831 3.865501 5.344824 6.656466 7.480655 2.149780 4.697974 2.147688 7.609515 1.081965 8.631869 7.817861 7.753982 7.263008 7.839034 8.968111 7.912859 7.148214 7.388499 8.581136 4.946046 7.373322 2.482224 8.589036 7.710148 7.453089 0.000000 7.735031 8.467330 9.961409 9.712141 4.694617 2.081177 6.239996 8.387116 2.596447 4.734533 7.004548 7.219655 4.061488 6.743879 8.072851 6.669445 4.429990 5.121019 5.789704 5.667429 7.873536 8.385374 2.624786 7.798706 4.890789 6.990463 7.271432 7.911016 8.986778 1.093864 2.141791 3.211541 4.122902 4.378974 5.510489 5.275525 6.071811 5.149075 4.950157 9.204591 8.685744 7.467927 8.169542 6.417016 8.871461 0.000000 6.457005 8.758216 10.097462 9.639616 4.344671 2.073380 5.459321 8.079517 2.751747 3.633571 6.483598 6.942782 4.083279 5.980493 7.965616 6.134646 4.960248 5.011899 4.847911 4.963134 7.567921 8.263741 2.677626 6.810696 4.044654 5.838249 7.014004 6.754283 9.051359 1.094089 2.143525 3.258757 4.766890 5.188550 5.943390 4.833987 5.961563 5.307931 4.549294 9.190066 7.701256 7.452471 7.764555 6.084405 7.620660 1.767993 0.000000 8.033938 7.019462 8.683137 7.962749 5.783410 3.375852 4.644763 7.926964 4.834230 5.619839 6.060373 5.639129 5.752376 6.108791 6.728294 5.266770 6.147948 7.005462 5.953311 5.479673 7.102735 7.384029 4.512877 7.110561 5.640472 6.974969 5.292648 7.508223 7.514623 2.162047 1.087613 2.099207 5.527855 6.404513 7.122725 7.042117 7.842370 7.305768 4.896364 8.319772 7.774415 5.525903 6.071311 4.306054 8.424062 2.542130 2.491804 0.000000 7.854824 4.692120 6.258928 5.660580 5.533987 3.891091 3.062757 5.960900 5.999958 6.012490 4.130426 3.339137 5.938500 4.646410 4.328499 3.249773 6.015556 7.400530 5.363356 4.380285 4.995050 5.050514 5.218387 5.814425 5.550411 6.398557 3.183300 6.604016 5.109197 3.501772 2.101985 1.084083 5.121599 6.540430 6.763914 7.623999 7.974516 7.893028 3.721896 5.966773 6.311221 3.382877 4.144523 2.431402 7.577417 4.111952 4.146298 2.430203 0.000000 6.660171 5.443179 6.610747 6.528067 3.773560 2.513863 3.429658 5.069325 4.748230 4.656526 3.648339 3.917202 4.210289 3.802935 4.626489 3.407667 4.249563 5.703142 4.011413 3.098432 4.407090 4.855675 3.761425 5.098656 4.018098 5.253183 4.401635 5.711593 5.697951 2.821841 2.116986 1.083024 3.381479 4.894074 4.947947 6.029567 6.196162 6.246417 2.198072 5.703975 5.826271 4.702564 5.371172 3.864009 6.768382 3.532466 3.614978 3.077690 1.848141 0.000000 C20H18ClF3N2O6 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 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7014,3.5211,-.7628;-5.3726,-2.0448,.5578;-6.0909,-.3407,1.684;-6.3058,-.3669,-.4714;2.9963,-.2009,1.2024;2.5048,-2.2939,-.3584;-1.6287,.4151,-2.047;-1.8448,2.0173,2.2299;4.6661,-2.9322,-.3053;3.9852,.3754,-.7468;-1.7226,1.193,.0979;-3.4285,-.2003,-.7741;3.8459,-1.3868,1.3813;-.414,1.7768,-.0812;-4.1227,-.025,.4043;-2.2248,.4651,-.9819;3.2068,-2.1313,2.5529;5.2813,-.9799,1.6813;1.9807,1.4902,-.0487;.6963,.9925,.1823;-2.3666,1.3607,1.3309;-3.6517,.7141,1.4292;3.7432,-2.2766,.1306;-.2764,3.0837,-.5301;3.1152,.5309,.0852;2.1162,2.807,-.5052;-3.9349,-.9938,-1.9166;.9987,3.606,-.7272;-5.4798,-.6965,.5443;2.2643,-3.0912,-1.5456;.8092,-3.0764,-1.883;-.1713,-2.5184,-1.1776;2.1614,-2.3582,2.3397;3.7464,-3.063,2.7325;3.267,-1.5102,3.4484;5.7468,-.4836,.8317;5.2809,-.305,2.539;5.8628,-1.8668,1.9358;.5709,-.0213,.5344;-4.2059,.837,2.3458;-1.1517,3.6899,-.7268;-4.5023,-1.8448,-1.5569;-4.5524,-.3714,-2.5639;-3.0806,-1.3633,-2.4742;1.1221,4.6276,-1.0615;2.6102,-4.1129,-1.3641;2.8593,-2.677,-2.365;.5864,-3.595,-2.8127;-1.1985,-2.5711,-1.5198;.0109,-1.9988,-.245; 0.1957356 0.0754992 0.0640701 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= 820 RedAO= T EigKep= 1.01D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 8.87D-07 NBFU= 816 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= 832 832 832 832 832 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2094.14587442463 -2094.14587442478 -0.000000000144 -2094.14587442 2 2.086987275551e+03 -1.212320256339e+04 4.341737579532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323153107 LenY= 11322426351 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 4.5245 274.03 0.0173 0.000 117 123 0.12406 118 123 0.21762 120 123 0.28570 121 123 0.53846 122 123 -0.23554 -2093.97960359 2 Singlet-A 4.6019 269.42 0.1243 0.000 121 123 0.23562 122 123 0.64836 3 Singlet-A 4.7225 262.54 0.0591 0.000 119 124 0.14696 119 125 -0.16357 120 123 -0.25269 120 124 0.19182 120 125 0.11797 121 123 0.17914 121 124 0.49514 122 124 -0.16883 4 Singlet-A 4.7421 261.45 0.0413 0.000 118 123 0.10173 120 123 0.51954 120 124 0.13771 121 123 -0.30564 121 124 0.25149 5 Singlet-A 4.8074 257.90 0.0037 0.000 114 123 0.12135 117 123 0.30546 118 123 0.50640 119 123 -0.11761 120 123 -0.27329 121 123 -0.15655 6 Singlet-A 4.8409 256.12 0.0024 0.000 121 124 0.21606 122 124 0.67012 7 Singlet-A 4.9493 250.51 0.0256 0.000 116 124 -0.13630 120 124 0.63089 121 124 -0.22261 8 Singlet-A 5.0323 246.38 0.0206 0.000 116 124 0.13811 119 123 0.63263 119 124 0.17398 121 124 -0.11788 9 Singlet-A 5.0745 244.33 0.0308 0.000 115 124 -0.17143 116 124 0.33623 119 123 -0.26910 119 124 0.44587 120 124 0.10825 121 124 -0.17053 10 Singlet-A 5.3363 232.34 0.0919 0.000 115 124 -0.19146 116 124 0.42858 119 124 -0.32932 120 124 0.12987 120 125 -0.18530 121 124 0.14604 121 125 -0.24394 PT38615.400S 2023-03-28T01:07:53.000 -101.56762 -24.73938 -24.73707 -24.73681 -19.18736 -19.18541 -19.13701 -19.13365 -19.12589 -19.12453 -14.40699 -14.39761 -10.46273 -10.34367 -10.33227 -10.32376 -10.31358 -10.28277 -10.26755 -10.26275 -10.24092 -10.23630 -10.22115 -10.21209 -10.20706 -10.20593 -10.20397 -10.20197 -10.18188 -10.16926 -10.16434 -10.16402 -9.48231 -7.24697 -7.23723 -7.23661 -1.34700 -1.25871 -1.25578 -1.13949 -1.12185 -1.10522 -1.07119 -1.04679 -1.04303 -1.00557 -0.97310 -0.91368 -0.85995 -0.84234 -0.83363 -0.80260 -0.79005 -0.78116 -0.74639 -0.73631 -0.71973 -0.70304 -0.69463 -0.68330 -0.67012 -0.64816 -0.63907 -0.63136 -0.62462 -0.62208 -0.60900 -0.58478 -0.57414 -0.56717 -0.55052 -0.53239 -0.52094 -0.51389 -0.51194 -0.50821 -0.50267 -0.50145 -0.49913 -0.49164 -0.48576 -0.48422 -0.48170 -0.46958 -0.46557 -0.46171 -0.45953 -0.45533 -0.45194 -0.44950 -0.44859 -0.44334 -0.43896 -0.43451 -0.43170 -0.41889 -0.41770 -0.41523 -0.40921 -0.40428 -0.39920 -0.39547 -0.39271 -0.39035 -0.37824 -0.37164 -0.36856 -0.36340 -0.35665 -0.35491 -0.34010 -0.33007 -0.32744 -0.32424 -0.31129 -0.30376 -0.29963 -0.29881 -0.28414 -0.27095 -0.26865 -0.26556 -0.07792 -0.06763 -0.04185 -0.02038 -0.01941 -0.00333 -0.00213 0.00220 0.00631 0.01247 0.01494 0.01962 0.02783 0.02904 0.03363 0.03741 0.04064 0.04417 0.04707 0.04892 0.05307 0.05433 0.05733 0.06157 0.06381 0.06565 0.06827 0.06900 0.07154 0.07501 0.07748 0.08305 0.08656 0.08934 0.09234 0.09522 0.09884 0.10120 0.10419 0.10683 0.10842 0.11069 0.11326 0.11605 0.11671 0.11930 0.12083 0.12649 0.12726 0.12867 0.13097 0.13476 0.13634 0.13928 0.14321 0.14514 0.14998 0.15332 0.15647 0.15774 0.16186 0.16285 0.16375 0.16620 0.16964 0.17237 0.17263 0.17474 0.17704 0.17804 0.18242 0.18425 0.18454 0.18773 0.19301 0.19752 0.19834 0.20092 0.20261 0.20430 0.20649 0.20757 0.20918 0.21076 0.21337 0.21525 0.21946 0.21964 0.22538 0.22573 0.22750 0.23017 0.23418 0.23546 0.23668 0.23828 0.24136 0.24282 0.24437 0.24769 0.24988 0.25073 0.25222 0.25578 0.25944 0.26264 0.26430 0.26692 0.26876 0.27096 0.27323 0.27712 0.27938 0.28147 0.28579 0.28902 0.29031 0.29437 0.29730 0.29845 0.29910 0.30279 0.30786 0.31087 0.31319 0.31374 0.31530 0.31918 0.32374 0.32757 0.32849 0.33296 0.33401 0.33877 0.34096 0.34327 0.34759 0.34906 0.35026 0.35353 0.35522 0.35637 0.36224 0.36458 0.36910 0.37270 0.37438 0.37970 0.38123 0.38418 0.38805 0.39204 0.39282 0.39791 0.39973 0.40088 0.40449 0.40756 0.41314 0.41802 0.42036 0.42771 0.43150 0.43753 0.44020 0.44188 0.44698 0.45554 0.45676 0.46037 0.46089 0.46504 0.46808 0.46929 0.47458 0.47797 0.48307 0.48605 0.49323 0.49473 0.50764 0.51427 0.51633 0.51949 0.52589 0.52787 0.53474 0.53657 0.54082 0.54527 0.54891 0.55609 0.55746 0.55976 0.56651 0.56920 0.57547 0.58416 0.58668 0.58760 0.59448 0.59782 0.60316 0.61046 0.61197 0.61809 0.62785 0.63035 0.63461 0.63610 0.64516 0.64672 0.64717 0.64957 0.65797 0.66652 0.67257 0.67304 0.67857 0.68094 0.68783 0.69010 0.69294 0.69836 0.70292 0.70945 0.71274 0.71496 0.71831 0.72202 0.72399 0.72624 0.73325 0.73542 0.74165 0.74580 0.75190 0.75781 0.76713 0.76916 0.77408 0.77615 0.77858 0.78653 0.79007 0.79452 0.79634 0.79935 0.80337 0.80568 0.81279 0.82758 0.83431 0.84360 0.84773 0.85630 0.86762 0.87260 0.87728 0.87934 0.88653 0.89236 0.90058 0.90282 0.90576 0.91451 0.91971 0.92687 0.93650 0.94196 0.94395 0.94840 0.95531 0.96251 0.96758 0.97298 0.98043 0.98790 0.99469 0.99893 1.01446 1.02320 1.03010 1.03526 1.04349 1.05494 1.05953 1.06400 1.07452 1.08402 1.09286 1.10466 1.10622 1.11228 1.11788 1.12511 1.12805 1.13588 1.15048 1.15493 1.16603 1.17008 1.17266 1.18186 1.19539 1.20148 1.20694 1.20902 1.21710 1.22058 1.22910 1.23391 1.23753 1.24717 1.25299 1.25836 1.26571 1.27040 1.27675 1.28417 1.29622 1.30193 1.30460 1.30980 1.32573 1.33419 1.33513 1.33648 1.34143 1.35758 1.37740 1.38429 1.39523 1.40176 1.40651 1.40954 1.42146 1.42291 1.43552 1.43819 1.44304 1.44789 1.45786 1.46507 1.46633 1.47781 1.48269 1.48440 1.48768 1.49467 1.49556 1.49875 1.50672 1.51100 1.51505 1.52015 1.52422 1.52824 1.53534 1.54099 1.54682 1.54908 1.55190 1.55935 1.56859 1.57596 1.57861 1.58495 1.58713 1.59355 1.60160 1.60746 1.61213 1.61781 1.62105 1.63330 1.64083 1.64220 1.64368 1.64748 1.65792 1.66382 1.67322 1.67921 1.68164 1.68764 1.69183 1.70892 1.71687 1.72407 1.72512 1.72971 1.73400 1.73945 1.74842 1.75513 1.76206 1.77566 1.78581 1.79443 1.80594 1.80761 1.81581 1.82612 1.83440 1.84509 1.84556 1.85186 1.86068 1.86230 1.87277 1.87838 1.89003 1.89547 1.91220 1.91741 1.92598 1.92771 1.93979 1.94352 1.94814 1.95122 1.95355 1.96740 1.97198 1.97913 1.98124 1.99980 2.01958 2.02036 2.02472 2.02952 2.03910 2.04504 2.05492 2.06635 2.07771 2.08434 2.10578 2.11635 2.11827 2.12426 2.13277 2.14517 2.14906 2.15902 2.16032 2.16915 2.18202 2.19291 2.21716 2.22410 2.23358 2.23645 2.24730 2.27139 2.28124 2.29351 2.31274 2.31980 2.33278 2.33591 2.35186 2.36435 2.37698 2.38554 2.41040 2.42147 2.45107 2.45656 2.47039 2.47507 2.48642 2.49115 2.49761 2.50383 2.50983 2.52559 2.53297 2.54271 2.55108 2.55828 2.56116 2.57176 2.57461 2.58612 2.59162 2.61149 2.61545 2.62767 2.63167 2.64029 2.64676 2.66472 2.66944 2.67605 2.68409 2.68467 2.68877 2.70117 2.70884 2.71605 2.73183 2.73501 2.75006 2.75621 2.76462 2.77083 2.77375 2.77999 2.78844 2.79340 2.80375 2.80994 2.81577 2.82789 2.83137 2.84055 2.85234 2.85597 2.86317 2.86980 2.88315 2.89422 2.90004 2.90903 2.91425 2.91829 2.92950 2.93234 2.94316 2.96301 2.96428 2.98363 2.99108 2.99731 2.99965 3.00894 3.01649 3.02492 3.03587 3.05002 3.05531 3.06158 3.07594 3.08210 3.08784 3.12862 3.14101 3.15620 3.16562 3.20014 3.21310 3.22448 3.23263 3.24655 3.25185 3.27659 3.28306 3.30574 3.32108 3.33529 3.35023 3.35357 3.36478 3.39610 3.40770 3.43371 3.46457 3.48822 3.48955 3.51757 3.53737 3.55873 3.57354 3.57880 3.59135 3.61443 3.62005 3.62829 3.67925 3.69097 3.70357 3.71555 3.72541 3.73126 3.74871 3.75718 3.76706 3.77627 3.79226 3.79577 3.80481 3.81179 3.81834 3.83707 3.84428 3.85788 3.86811 3.88034 3.89085 3.90116 3.92228 3.96087 3.96614 3.97821 3.99436 4.02694 4.06249 4.06587 4.08725 4.09240 4.11257 4.13851 4.15338 4.16454 4.18730 4.19347 4.23412 4.24105 4.29178 4.32471 4.36665 4.65393 4.73256 4.84434 4.89372 4.91341 4.94054 5.00921 5.08059 5.08217 5.09186 5.13921 5.14551 5.16819 5.18625 5.22321 5.26447 5.26819 5.35560 5.38370 5.41932 5.62597 5.67700 5.79517 5.84837 5.88543 5.90915 6.30124 6.33659 6.35582 6.37397 6.39198 6.42565 6.47180 6.71138 6.75787 9.79565 23.50214 23.56534 23.72575 23.75032 23.78614 23.85180 23.86013 23.87715 23.89554 23.90598 23.92190 23.96149 23.97304 23.97328 23.99437 24.03457 24.07841 24.15834 24.16656 24.28470 25.86841 26.21466 26.69745 35.56822 35.58872 49.92085 49.93727 50.00406 50.02006 50.02941 50.04699 66.73116 66.75046 66.81932 215.79227 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 F F F O O O O O O N N 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 0.465134 -0.067446 -0.142475 -0.078297 0.250752 -0.034230 -0.316277 -0.354660 -0.341412 -0.160654 0.639839 0.099668 0.014098 -1.086343 0.275176 -0.435647 -0.378732 -0.549171 0.420748 -0.283227 0.170457 -0.543890 0.123717 0.420435 -1.068752 -0.089258 -0.276659 -0.050192 0.558539 -0.133888 -0.019926 -0.528470 0.190417 0.194135 0.189679 0.197415 0.184603 0.184717 0.195797 0.200053 0.186542 0.207460 0.227823 0.206450 0.194506 0.213472 0.211285 0.176589 0.178623 0.161479 -0.00000 -8.2538 -3.0832 0.2043 8.8132 -205.1287 -183.5437 -194.7523 2.2890 24.5443 -5.8093 -10.6538 10.9312 -0.2774 2.2890 24.5443 -5.8093 -240.6285 5.3519 -0.2307 -52.5685 25.8934 52.3087 0.8832 -73.4584 -48.3263 -13.2648 -14472.1391 -4645.7555 -1970.6666 301.5490 466.4267 98.9175 -77.0491 27.1946 -7.0473 -3298.7485 -2421.4227 -1090.5917 -38.8788 71.7548 -4.2181 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-03-28T00:00:00.000 0 Electronic spectrum butafenacil CONF400 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2094.1458744 RMSD=2.601e-09 PG=C01 [X(C20H18Cl1F3N2O6)] 0 3.3721033056 -3.8888248859 0.2717974329 0 -5.0279085206 2.723417814 -0.6105569515 0 -5.7248223292 1.4048519566 -2.1802376854 0 -6.204202642 0.9579309723 -0.115504563 0 3.1957936844 0.2364503208 -0.8070682165 0 2.6704063599 1.9546536288 1.1499518546 0 -1.8309747985 -0.6351941065 1.7029113927 0 -1.630684915 -1.1838531626 -2.8319203771 0 4.8628473869 2.365353959 1.4755147528 0 3.8884579721 -0.8686638968 1.0391030901 0 -1.7143608826 -0.8869924008 -0.5637079286 0 -3.4074523683 0.4351139081 0.4349634731 0 4.1467853131 1.3392390849 -0.6077788858 0 -0.4852859677 -1.6260404709 -0.3949485042 0 -3.9604256477 0.6060132401 -0.8165222017 0 -2.2917674495 -0.3788513311 0.600969914 0 3.7157147317 2.393430403 -1.6266508959 0 5.574172145 0.8683183042 -0.8460588648 0 1.9094133885 -1.5842959879 -0.1095042346 0 0.7043218222 -0.9191849601 -0.3464291175 0 -2.2103198576 -0.7013006482 -1.8608930363 0 -3.4215473638 0.0777059319 -1.934141552 0 3.9553718439 1.9243368039 0.8020870936 0 -0.5021065135 -3.0081629502 -0.2603522731 0 3.1198973699 -0.740137958 0.1085294522 0 1.8888742138 -2.9774647428 0.0298112419 0 -3.9919758455 0.9927321892 1.6754575376 0 0.6961236921 -3.6883884985 -0.0630061364 0 -5.235815745 1.4259683281 -0.9315068141 0 2.3436744732 2.478754878 2.462030274 0 0.8608580502 2.5348211485 2.6333702666 0 -0.0627742727 2.2559035823 1.7171727156 0 2.6717229528 2.6703629918 -1.4748836416 0 4.3412510933 3.2817160725 -1.5210607795 0 3.8408526627 1.9913587057 -2.6336908707 0 5.8920131994 0.1458566813 -0.0964396464 0 5.6305550832 0.4116431009 -1.8357159122 0 6.2471073126 1.7262266901 -0.8190174724 0 0.6995116931 0.155740798 -0.4566087853 0 -3.8647999969 0.2251111053 -2.9057674521 0 -1.4377208436 -3.5511771656 -0.306309469 0 -4.4453105448 1.956669808 1.4731707016 0 -4.7297519129 0.3045240828 2.0872664603 0 -3.1886895269 1.1358593226 2.3907078964 0 0.7006722378 -4.7665253707 0.0278151924 0 2.7844554175 3.4743296189 2.5673005275 0 2.7995062377 1.8295254376 3.2155218198 0 0.5630557951 2.8463663452 3.6319472317 0 -1.1179342455 2.3328263614 1.9537230422 0 0.1951190366 1.9482538859 0.7112981977 Gaussian 16 28-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C20H18ClF3N2O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3721,-3.8888,.2718;-5.0279,2.7234,-.6106;-5.7248,1.4049,-2.1802;-6.2042,.9579,-.1155;3.1958,.2364,-.8071;2.6704,1.9547,1.15;-1.831,-.6352,1.7029;-1.6307,-1.1839,-2.8319;4.8628,2.3654,1.4755;3.8885,-.8687,1.0391;-1.7144,-.887,-.5637;-3.4075,.4351,.435;4.1468,1.3392,-.6078;-.4853,-1.626,-.3949;-3.9604,.606,-.8165;-2.2918,-.3789,.601;3.7157,2.3934,-1.6267;5.5742,.8683,-.8461;1.9094,-1.5843,-.1095;.7043,-.9192,-.3464;-2.2103,-.7013,-1.8609;-3.4215,.0777,-1.9341;3.9554,1.9243,.8021;-.5021,-3.0082,-.2604;3.1199,-.7401,.1085;1.8889,-2.9775,.0298;-3.992,.9927,1.6755;.6961,-3.6884,-.063;-5.2358,1.426,-.9315;2.3437,2.4788,2.462;.8609,2.5348,2.6334;-.0628,2.2559,1.7172;2.6717,2.6704,-1.4749;4.3413,3.2817,-1.5211;3.8409,1.9914,-2.6337;5.892,.1459,-.0964;5.6306,.4116,-1.8357;6.2471,1.7262,-.819;.6995,.1557,-.4566;-3.8648,.2251,-2.9058;-1.4377,-3.5512,-.3063;-4.4453,1.9567,1.4732;-4.7298,.3045,2.0873;-3.1887,1.1359,2.3907;.7007,-4.7665,.0278;2.7845,3.4743,2.5673;2.7995,1.8295,3.2155;.5631,2.8464,3.6319;-1.1179,2.3328,1.9537;.1951,1.9483,.7113; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/butafenacil/gaussian/wate #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point butafenacil CONF400 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 16 16 16 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 0 0 0 0 0 0 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 1610 A 1418 A 1418 2071 1610 122 122 3600.3748057603 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 -0.0647780945 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.726626 0.000000 10.806921 2.165226 0.000000 10.739957 2.178460 2.166256 0.000000 4.267661 8.593771 9.100997 9.452974 0.000000 5.950611 7.934384 9.048332 9.019619 2.656724 0.000000 6.301287 5.181968 5.865380 4.996980 5.685786 5.222596 0.000000 6.479030 5.634035 4.887540 5.734389 5.423300 6.648678 4.572291 0.000000 6.541101 10.114690 11.242146 11.269063 3.538571 2.254210 7.339091 8.562525 0.000000 3.158600 9.753257 10.389812 10.321403 2.260400 3.076859 5.762557 6.748711 3.405695 0.000000 5.964997 4.900699 4.893825 4.874762 5.042912 5.498888 2.283542 2.289086 7.615501 5.827600 0.000000 8.042726 2.992545 3.626275 2.897959 6.721977 6.305599 2.288784 4.055920 8.556076 7.436069 2.368938 0.000000 5.357839 9.278522 9.996278 10.369700 1.469777 2.376562 6.706064 6.685205 2.430179 2.766548 6.269855 7.679275 0.000000 4.521526 6.292829 6.310809 6.281800 4.145969 5.016621 2.682102 2.728791 6.930541 4.664736 1.444056 3.670990 5.504023 0.000000 8.669140 2.380198 2.368746 2.376932 7.165762 7.046544 3.524585 3.562744 9.284334 8.198963 2.708835 1.378841 8.142976 4.151672 0.000000 6.671409 4.310260 4.764722 4.196126 5.698640 5.510880 1.221604 3.587449 7.712587 6.215067 1.395736 1.390989 6.772582 2.410541 2.400763 0.000000 6.571827 8.808648 9.508285 10.136517 2.365290 2.999119 7.143131 6.544740 3.307587 4.216319 6.432476 7.669731 1.528150 5.943201 7.923023 6.981238 0.000000 5.359955 10.765731 11.390135 11.801350 2.461191 3.687281 7.974585 7.750163 2.852508 3.067992 7.502236 9.082855 1.521833 6.568284 9.538251 8.094586 2.527678 0.000000 2.756031 8.181313 8.456033 8.502571 2.335912 3.832689 4.263349 4.483771 5.180231 2.397508 3.718101 5.713451 3.714992 2.412013 6.304946 4.428069 4.624583 4.470826 0.000000 4.039557 6.796822 7.077987 7.162723 2.784800 3.789933 3.272335 3.420522 5.603660 3.472891 2.428636 4.399021 4.125450 1.384617 4.930222 3.188428 4.656273 5.211549 1.396693 0.000000 6.772897 4.607694 4.109694 4.663746 5.587127 6.319871 3.584547 1.229523 8.400338 6.755226 1.401123 2.827635 6.793150 2.445379 2.421291 2.484226 6.689553 8.005742 4.562811 3.291840 0.000000 8.170265 3.366313 2.669636 3.438809 6.714514 7.081417 4.033150 2.367430 9.246096 7.948080 2.392325 2.395954 7.786550 3.727398 1.348544 2.812763 7.509836 9.095711 5.874580 4.531823 1.441974 0.000000 5.866367 9.128714 10.142499 10.246603 2.452611 1.331565 6.390969 7.353291 1.213059 2.803838 6.474167 7.520887 1.538408 5.810122 8.186435 6.661222 2.485207 2.540093 4.162625 4.469232 7.211185 8.081827 0.000000 4.008522 7.311398 7.101931 6.947286 4.949836 6.056678 3.354292 3.348844 7.789137 5.054018 2.461900 4.558580 6.374387 1.388763 5.033047 3.295154 6.988133 7.231274 2.804564 2.413857 3.286539 4.565884 6.732566 0.000000 3.162988 8.882570 9.384482 9.480109 1.340822 2.923783 5.202327 5.604566 3.814525 1.213743 4.882983 6.640337 2.427222 3.746420 7.266279 5.446021 3.631129 3.085747 1.491782 2.464559 5.682548 6.901585 2.877232 4.289397 0.000000 1.757584 8.986213 9.058553 9.000353 3.568985 5.117744 4.703485 4.877894 6.283334 3.076369 4.207807 6.313550 4.913107 2.764671 6.911722 4.955480 5.909969 5.398020 1.400268 2.404420 5.055599 6.433642 5.375359 2.408719 2.554847 0.000000 8.945922 3.048654 4.247233 2.846525 7.641919 6.751947 2.705702 5.534408 8.962810 8.122252 3.706043 1.480348 8.460063 4.841635 2.522005 2.434435 8.501433 9.893670 6.682332 5.458815 4.306950 3.767209 8.049286 5.650992 7.485776 7.283887 0.000000 2.704281 8.612527 8.464769 8.318987 4.712360 6.100245 4.338973 4.399275 7.508424 4.399601 3.729472 5.838714 6.122163 2.399832 6.379116 4.507926 6.967886 6.721020 2.429288 2.783682 4.538998 5.885561 6.547807 1.391908 3.820508 1.391647 6.849337 0.000000 10.187799 1.352631 1.341232 1.350071 8.516013 8.192700 4.772996 4.839391 10.423972 9.612544 4.229150 2.488362 9.388585 5.671877 1.520581 3.777999 9.030454 10.824699 7.796902 6.413057 3.813484 2.472783 9.366517 6.520734 8.694345 8.430632 2.920804 7.880282 0.000000 6.811818 7.990049 9.370409 9.056644 4.054755 1.450167 5.263139 7.565457 2.707823 3.951745 6.078733 6.431246 3.738106 5.745841 7.348316 5.754718 4.313593 4.896231 4.828018 4.703288 7.038415 7.637352 2.379151 6.753969 4.062359 5.991065 6.554954 6.864684 8.370969 0.000000 7.290172 6.725787 8.235219 7.743254 4.750900 2.410724 4.261539 7.064399 4.169564 4.826154 5.344331 5.240252 4.767786 5.319360 6.234327 4.749651 5.130105 6.090894 5.058651 4.564413 6.332695 6.725963 3.647232 6.399686 4.712052 6.182284 5.181277 6.784241 7.148939 1.493735 0.000000 7.186458 5.503585 6.926246 6.539158 4.590016 2.807627 3.388980 5.914771 4.932761 5.082808 4.219947 4.018234 4.895515 4.439489 4.932893 3.627155 5.047479 6.345921 4.687580 3.863687 5.114642 5.418302 4.134346 5.640391 4.657617 5.834746 4.127465 6.251366 5.870660 2.528927 1.330530 0.000000 6.823809 7.748174 8.520623 9.141247 2.577704 2.720662 6.426459 5.933569 3.687670 4.508357 5.720380 6.752794 2.167849 5.439857 6.977132 6.184102 1.090708 3.473758 4.532935 4.246049 5.945709 6.637826 2.718254 6.617699 3.786763 5.897026 7.559363 6.806623 8.023275 3.955202 4.491698 4.223562 0.000000 7.454545 9.429839 10.260749 10.889544 3.330991 3.418644 7.989528 7.571240 3.176672 4.897460 7.413845 8.483607 2.155253 6.974931 8.750634 7.867636 1.091557 2.792886 5.620000 5.679312 7.674828 8.408172 2.718161 8.038039 4.508057 6.899036 9.214111 7.999702 9.773003 4.527701 5.470858 5.561824 1.778541 0.000000 6.575572 9.126002 9.594360 10.407323 2.613877 3.960713 7.607531 6.329217 4.250872 4.655256 6.590154 8.023494 2.150157 6.067373 8.129036 7.327343 1.091536 2.731528 4.784065 4.851871 6.668157 7.542804 3.438339 7.034859 3.937083 5.966043 8.995511 6.982641 9.252189 5.333430 6.075990 5.851350 1.780659 1.775772 0.000000 4.771184 11.231778 11.869210 12.123459 2.789767 3.899229 7.968202 8.114307 2.907987 2.516534 7.690386 9.319127 2.175190 6.625607 9.889429 8.230186 3.482730 1.088532 4.342200 5.301787 8.335393 9.493377 2.778655 7.131583 2.917469 5.078996 10.077205 6.457540 11.232302 4.957710 6.202543 6.572745 4.317813 3.777304 3.748437 0.000000 5.294926 10.974888 11.403936 11.971593 2.648938 4.478568 8.324192 7.500909 3.920537 3.597037 7.566522 9.318912 2.137718 6.605413 9.646940 8.326194 2.763657 1.091399 4.561850 5.315718 7.919507 9.058795 3.471669 7.196276 3.377883 5.382046 10.259586 6.655928 10.951003 5.791991 6.872454 6.959764 3.739880 3.162061 2.517002 1.778787 0.000000 6.401900 11.320946 12.053352 12.494812 3.395599 4.089231 8.785889 8.635969 2.754911 3.968538 8.383261 9.820894 2.146097 7.532772 10.268818 8.908429 2.739595 1.090679 5.502596 6.159871 8.860388 9.871373 2.814121 8.263077 4.089345 6.468340 10.564054 7.791215 11.487399 5.154451 6.448604 6.821101 3.755653 2.558261 3.025458 1.773635 1.772553 0.000000 4.902227 6.278535 6.767809 6.958529 2.522055 3.114731 3.419425 3.586981 5.094002 3.668234 2.631643 4.211900 3.647906 2.140629 4.695455 3.217454 3.933667 4.941837 2.147573 1.080568 3.342702 4.378621 3.913167 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2.702236 3.294411 8.740823 10.341826 7.444852 6.172536 4.814143 4.023478 8.427506 6.572939 8.146618 8.157871 1.084255 7.788509 2.586313 6.880460 5.462211 4.399512 7.736443 9.376824 9.248136 10.611455 10.717225 10.937780 5.782438 4.744511 6.522923 0.000000 9.301621 3.635684 4.518017 2.730045 8.437777 7.639622 3.071434 6.001490 9.830525 8.760625 4.188074 2.120291 9.334175 5.282420 3.019064 2.935958 9.459525 10.728146 7.243753 6.078610 4.790322 4.234922 8.927870 5.861586 8.162335 7.668819 1.089739 7.071573 3.259867 7.409527 6.043788 5.072034 8.547979 10.206213 9.929155 10.845075 11.078683 11.443739 5.997528 5.068021 5.606524 1.785387 0.000000 8.531192 3.861432 5.234297 3.925058 7.196967 6.044742 2.335184 5.923199 8.196126 7.478701 3.872228 2.088980 7.927262 4.764070 3.341053 2.510374 8.086498 9.345372 6.296107 5.183692 4.733759 4.458501 7.360912 5.605245 6.966059 6.948016 1.085052 6.662271 3.913055 5.693462 4.291249 3.388140 7.186232 8.752522 8.682795 9.467057 9.806438 9.984244 4.917922 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1.084083 5.121599 6.540430 6.763914 7.623999 7.974516 7.893028 3.721896 5.966773 6.311221 3.382877 4.144523 2.431402 7.577417 4.111952 4.146298 2.430203 0.000000 6.660171 5.443179 6.610747 6.528067 3.773560 2.513863 3.429658 5.069325 4.748230 4.656526 3.648339 3.917202 4.210289 3.802935 4.626489 3.407667 4.249563 5.703142 4.011413 3.098432 4.407090 4.855675 3.761425 5.098656 4.018098 5.253183 4.401635 5.711593 5.697951 2.821841 2.116986 1.083024 3.381479 4.894074 4.947947 6.029567 6.196162 6.246417 2.198072 5.703975 5.826271 4.702564 5.371172 3.864009 6.768382 3.532466 3.614978 3.077690 1.848141 0.000000 C20H18ClF3N2O6 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 0 456.67200959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;11;12;5;6;7;8;9;10;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7014,3.5211,-.7628;-5.3726,-2.0448,.5578;-6.0909,-.3407,1.684;-6.3058,-.3669,-.4714;2.9963,-.2009,1.2024;2.5048,-2.2939,-.3584;-1.6287,.4151,-2.047;-1.8448,2.0173,2.2299;4.6661,-2.9322,-.3053;3.9852,.3754,-.7468;-1.7226,1.193,.0979;-3.4285,-.2003,-.7741;3.8459,-1.3868,1.3813;-.414,1.7768,-.0812;-4.1227,-.025,.4043;-2.2248,.4651,-.9819;3.2068,-2.1313,2.5529;5.2813,-.9799,1.6813;1.9807,1.4902,-.0487;.6963,.9925,.1823;-2.3666,1.3607,1.3309;-3.6517,.7141,1.4292;3.7432,-2.2766,.1306;-.2764,3.0837,-.5301;3.1152,.5309,.0852;2.1162,2.807,-.5052;-3.9349,-.9938,-1.9166;.9987,3.606,-.7272;-5.4798,-.6965,.5443;2.2643,-3.0912,-1.5456;.8092,-3.0764,-1.883;-.1713,-2.5184,-1.1776;2.1614,-2.3582,2.3397;3.7464,-3.063,2.7325;3.267,-1.5102,3.4484;5.7468,-.4836,.8317;5.2809,-.305,2.539;5.8628,-1.8668,1.9358;.5709,-.0213,.5344;-4.2059,.837,2.3458;-1.1517,3.6899,-.7268;-4.5023,-1.8448,-1.5569;-4.5524,-.3714,-2.5639;-3.0806,-1.3633,-2.4742;1.1221,4.6276,-1.0615;2.6102,-4.1129,-1.3641;2.8593,-2.677,-2.365;.5864,-3.595,-2.8127;-1.1985,-2.5711,-1.5198;.0109,-1.9988,-.245; 0.1957356 0.0754992 0.0640701 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= 1418 RedAO= T EigKep= 1.37D-06 NBF= 1418 NBsUse= 1412 1.00D-06 EigRej= 8.94D-07 NBFU= 1412 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= 1560 1560 1560 1560 1560 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2094.15094623244 -2094.20599272047 -0.055046488032 -2094.26125572610 -0.055263005635 -2094.26200743231 -0.000751706204 -2094.26210787746 -0.000100445153 -2094.26211509205 -0.000007214587 -2094.26211663362 -0.000001541574 -2094.26211667838 -0.000000044761 -2094.26211669765 -0.000000019269 -2094.26211669787 -0.000000000216 -2094.26211669876 -0.000000000896 -2094.26211669843 0.000000000327 -2094.26211670 12 2.086445883703e+03 -1.212344087627e+04 4.342401041983e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11319409391 LenY= 11316815681 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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2.22913 2.24277 2.24866 2.25310 2.26145 2.26342 2.27576 2.27892 2.28613 2.29075 2.30024 2.30256 2.30834 2.33260 2.34095 2.35244 2.36865 2.37537 2.38005 2.38318 2.38635 2.40234 2.41025 2.41510 2.41743 2.42072 2.44278 2.44491 2.45394 2.45623 2.47741 2.48178 2.49034 2.50080 2.50438 2.51074 2.51814 2.52566 2.53458 2.54026 2.54980 2.55776 2.56775 2.58614 2.59143 2.60738 2.61643 2.62341 2.63616 2.64995 2.66669 2.66832 2.67866 2.69974 2.71536 2.73191 2.74933 2.75691 2.76532 2.77967 2.78059 2.78225 2.79264 2.80307 2.81193 2.81569 2.82018 2.82467 2.83715 2.84542 2.84874 2.85326 2.86705 2.86857 2.87052 2.88000 2.88238 2.88526 2.88909 2.89537 2.89855 2.90328 2.90696 2.91337 2.91932 2.92418 2.93070 2.93591 2.93765 2.94438 2.94711 2.95715 2.96000 2.96208 2.96917 2.97132 2.98044 2.98684 2.98757 2.99276 2.99416 2.99844 3.00469 3.01306 3.02035 3.02810 3.03617 3.04163 3.04764 3.04928 3.05359 3.06216 3.07230 3.07721 3.08176 3.08921 3.09085 3.10046 3.10619 3.11045 3.11924 3.12454 3.13134 3.14936 3.15187 3.15260 3.16118 3.16346 3.17388 3.17671 3.18669 3.19319 3.19883 3.20024 3.21302 3.21672 3.22438 3.23003 3.23145 3.23505 3.24157 3.24612 3.25518 3.25670 3.26364 3.26496 3.27107 3.27782 3.28432 3.28820 3.29753 3.30951 3.31430 3.32270 3.32857 3.33477 3.33736 3.34207 3.34818 3.36137 3.37103 3.37663 3.37714 3.38375 3.39370 3.40003 3.41034 3.41587 3.42208 3.42972 3.43434 3.43905 3.44678 3.45241 3.45827 3.46359 3.46682 3.47057 3.48172 3.48749 3.49655 3.50568 3.50765 3.51788 3.51905 3.52985 3.53593 3.54198 3.54610 3.55128 3.56535 3.56971 3.58095 3.58433 3.59449 3.59589 3.61575 3.61841 3.62542 3.63227 3.63465 3.64029 3.65045 3.65234 3.66085 3.66772 3.67506 3.68164 3.68318 3.69190 3.70336 3.70657 3.71113 3.71691 3.72045 3.72452 3.74393 3.74633 3.75743 3.76611 3.76844 3.77500 3.79373 3.79555 3.80166 3.80679 3.81922 3.82524 3.83382 3.83829 3.85313 3.86498 3.87264 3.87990 3.88627 3.89360 3.89911 3.91384 3.92174 3.93316 3.94438 3.95602 3.96450 3.97813 3.98944 4.00803 4.01958 4.02828 4.03481 4.04164 4.04986 4.05603 4.07673 4.08310 4.09643 4.10356 4.10853 4.11999 4.12061 4.13364 4.14390 4.15076 4.16051 4.16977 4.17899 4.18907 4.21181 4.22213 4.22639 4.23717 4.24323 4.24930 4.26082 4.27155 4.27981 4.29442 4.30086 4.31094 4.31685 4.31907 4.32149 4.32913 4.33841 4.34599 4.34930 4.36016 4.36365 4.37020 4.37338 4.37715 4.38135 4.38967 4.39582 4.40597 4.41471 4.41851 4.42419 4.43174 4.43826 4.44071 4.45039 4.46100 4.46497 4.47105 4.48090 4.48582 4.48949 4.50239 4.51074 4.53536 4.54084 4.54299 4.55355 4.56650 4.56787 4.57005 4.58053 4.58741 4.59360 4.60155 4.60613 4.61936 4.62280 4.63443 4.64774 4.65184 4.66265 4.66801 4.67597 4.67858 4.69219 4.70107 4.70517 4.71739 4.72525 4.72752 4.73310 4.74034 4.74170 4.74623 4.75420 4.77011 4.77224 4.78654 4.79873 4.80656 4.81815 4.82836 4.83833 4.85385 4.86000 4.86645 4.87170 4.87471 4.88223 4.90330 4.92391 4.93256 4.95356 4.96978 4.97211 4.99086 5.00378 5.00855 5.03302 5.07506 5.08409 5.09891 5.10883 5.11572 5.12722 5.13576 5.13837 5.15308 5.17822 5.18168 5.19020 5.21267 5.21912 5.22957 5.25010 5.25996 5.26438 5.27146 5.27174 5.28674 5.30873 5.31694 5.36960 5.37869 5.39402 5.39719 5.40849 5.43108 5.43484 5.43505 5.45711 5.46463 5.47845 5.49225 5.50250 5.51205 5.54242 5.54719 5.56670 5.57150 5.58181 5.60270 5.61942 5.62920 5.64013 5.64842 5.65144 5.66802 5.68627 5.69143 5.70856 5.72426 5.73408 5.75092 5.75724 5.77301 5.78797 5.80568 5.81515 5.82072 5.83007 5.83574 5.83942 5.85062 5.87905 5.88894 5.89334 5.91800 5.92767 5.93633 5.97075 5.98795 6.02425 6.03592 6.04233 6.04553 6.05482 6.08091 6.08871 6.09731 6.15243 6.22216 6.26349 6.27312 6.33289 6.33626 6.35598 6.38110 6.39172 6.41858 6.45678 6.50485 6.50864 6.52325 6.53960 6.55241 6.56299 6.57278 6.57932 6.58178 6.58994 6.59907 6.61348 6.61846 6.62443 6.65074 6.70372 6.71370 6.72644 6.72849 6.74772 6.78237 6.82802 6.83051 6.86004 6.89319 6.89999 6.91440 6.94897 6.96112 6.96708 7.04789 7.05731 7.09997 7.10666 7.11819 7.12391 7.13142 7.15190 7.17445 7.19105 7.20476 7.21940 7.22759 7.23066 7.23928 7.25537 7.26583 7.28165 7.29701 7.30128 7.31221 7.32084 7.32211 7.33175 7.33369 7.33732 7.34628 7.34999 7.36010 7.36415 7.38270 7.38824 7.40420 7.40941 7.42004 7.43102 7.43413 7.43995 7.45125 7.46244 7.47431 7.48826 7.49294 7.51641 7.52098 7.55130 7.59634 7.59971 7.60332 7.62904 7.64413 7.65943 7.66288 7.66641 7.67761 7.69124 7.69490 7.71384 7.71943 7.72719 7.75289 7.78241 7.80997 7.81306 7.83616 7.85936 7.87194 7.89756 7.90277 7.92362 7.92643 7.94474 7.97623 7.97914 7.98352 7.99750 8.00699 8.03344 8.06766 8.07649 8.08327 8.10467 8.11706 8.13233 8.15292 8.16562 8.18399 8.18972 8.20978 8.24417 8.27127 8.28013 8.32575 8.34688 8.36253 8.37473 8.39975 8.46138 8.51368 8.53599 8.56042 8.60463 8.64771 8.66387 8.74149 8.78556 8.97092 9.07266 9.15063 9.37442 10.07009 10.48847 10.56225 10.59169 10.64984 10.82665 10.93305 11.10506 11.36270 11.49330 11.61137 14.38964 14.40557 14.42228 14.43894 14.44304 14.46736 14.47175 14.47296 14.48151 14.48765 14.49562 14.51000 14.57875 14.61231 14.66134 14.68365 14.68948 14.69420 14.77747 14.79901 14.83389 14.87620 14.94643 14.99447 15.08856 15.09358 15.11185 15.12236 15.21671 15.25632 19.27553 19.30336 19.31542 19.32922 19.34401 19.34698 19.36342 19.38455 19.40209 19.42890 19.44874 19.45407 19.62729 19.83839 19.86719 24.06101 24.13944 24.29971 24.37266 24.38601 24.43225 24.50632 24.51917 24.55465 24.94078 24.98248 25.08496 25.14034 25.18024 25.24754 25.36974 25.41471 25.71414 25.78979 25.80246 26.15418 27.04529 28.40340 36.11019 36.21215 50.24989 50.29128 50.45121 50.48955 50.49729 50.50582 66.99088 67.03293 67.04545 216.08242 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 F F F O O O O O O N N 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 -0.351423 -0.452131 -0.533492 -0.473448 -0.396765 -0.415181 -0.782304 -0.839430 -0.825209 -0.685068 -0.126055 -0.747696 -0.052964 0.491061 0.284450 0.814043 -0.376684 -0.291310 0.218950 -0.778776 1.147944 -0.398038 0.918652 -0.131054 0.065600 0.277016 -0.274447 -0.020165 1.990489 0.184328 -0.356665 -0.375224 0.188212 0.178001 0.172984 0.187769 0.161178 0.171043 0.203708 0.170236 0.182381 0.195083 0.167851 0.199968 0.169735 0.182972 0.183112 0.158460 0.206604 0.211697 -0.00000 -8.4044 -3.0547 0.2734 8.9465 -204.3018 -183.2864 -194.0715 2.8655 24.4781 -5.8933 -10.4152 10.6002 -0.1849 2.8655 24.4781 -5.8933 -252.3824 4.7938 0.4005 -55.2141 25.8972 51.8770 0.3079 -72.2033 -46.8244 -12.5972 -14384.0043 -4642.2964 -1967.7275 310.9382 457.6884 105.4752 -76.9288 23.5902 -9.0093 -3290.3689 -2411.8355 -1089.6765 -39.8411 71.4711 -2.3371 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-03-28T00:00:00.000 0 Single Point butafenacil CONF400 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2094.2621167 RMSD=3.112e-09 Dipole=-3.1689056,1.5238084,-0.1587302 Quadrupole=-3.2825261,8.8147996,-5.5322735,3.8167819,-18.4892239,0.1390467 PG=C01 [X(C20H18Cl1F3N2O6)] 0 3.3721033056 -3.8888248859 0.2717974329 0 -5.0279085206 2.723417814 -0.6105569515 0 -5.7248223292 1.4048519566 -2.1802376854 0 -6.204202642 0.9579309723 -0.115504563 0 3.1957936844 0.2364503208 -0.8070682165 0 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