Gaussian 16 GINC-GANDULLAS APULGAR Optimization butafenacil CONF573 gas 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 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:3.5253,-3.8066,.2265;-5.6124,1.2075,-2.207;-6.2988,.4235,-.3317;-5.1795,2.27,-.3969;3.2134,.1921,-1.0091;2.589,1.7861,.9289;-1.6935,-.6018,1.7131;-1.6427,-1.5347,-2.7238;4.6768,2.5701,1.1369;4.0112,-.839,.8161;-1.6628,-1.0681,-.5007;-3.4458,.133,.4657;4.071,1.3317,-.8462;-.4065,-1.7282,-.3354;-3.9932,.2737,-.7878;-2.2261,-.5166,.6361;3.5858,2.3355,-1.8898;5.5346,.9891,-1.0741;1.9907,-1.6025,-.1745;.7584,-.9885,-.3677;-2.1951,-1.0084,-1.7934;-3.4317,-.2579,-1.8819;3.8478,1.95,.5373;-.359,-3.0983,-.1567;3.1992,-.7396,-.0584;2.0309,-2.9808,.0185;-4.0286,.7075,1.6777;.8618,-3.7267,.0088;-5.284,1.0527,-.9312;2.2185,2.2436,2.2334;.844,1.7293,2.4929;-.1855,2.5046,2.8004;2.5306,2.5748,-1.7608;4.1603,3.2579,-1.816;3.7253,1.9301,-2.892;5.9318,.3269,-.3101;5.6488,.5122,-2.0478;6.1317,1.8991,-1.0741;.7096,.082,-.5134;-3.8668,-.1482,-2.8615;-1.2715,-3.6788,-.1478;-5.1075,.6075,1.6782;-3.6451,.1614,2.531;-3.7571,1.7559,1.7904;.9091,-4.7984,.1386;2.2557,3.3349,2.2774;2.9285,1.8547,2.9683;.7086,.6539,2.4402;-1.1566,2.0799,3.0133;-.0948,3.5822,2.8662; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4976967/Gau-14273.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4976967/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/butafenacil/gaussian/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF573 gas 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 1.72 1.3265 1.3361 1.3335 1.4355 1.3312 1.3285 1.4311 1.2046 1.2032 1.1963 1.1975 1.4288 1.3834 1.3993 1.3751 1.3924 1.4625 1.5272 1.5203 1.5317 1.3803 1.3825 1.3397 1.5144 1.0896 1.0892 1.09 1.0863 1.0902 1.0883 1.3903 1.4894 1.3923 1.0814 1.4492 1.0775 1.383 1.0816 1.3869 1.0836 1.0832 1.0889 1.0806 1.4904 1.0928 1.0933 1.325 1.0852 1.0811 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 118.7442 118.3242 116.5578 117.4615 125.9613 120.5351 123.8229 115.5293 104.7384 112.2898 109.6296 110.5807 107.7919 111.5078 119.4547 120.1999 120.3428 122.4763 118.5741 118.9486 121.7742 121.9849 116.2394 111.7853 110.0466 110.0692 108.4701 108.3277 108.0423 112.5759 109.4696 109.8651 108.8472 108.0097 107.9551 118.3017 118.8203 122.6332 120.5363 119.7108 119.7247 121.3988 124.8275 113.7708 120.8843 122.1957 116.9195 124.9486 110.7613 124.122 119.74 120.266 119.9939 124.9181 111.0044 123.9887 121.1437 118.3596 120.4711 111.1571 108.2822 111.3837 107.7937 109.7062 108.3988 120.0406 120.2421 119.7156 107.3647 107.3545 111.2285 108.0376 111.2641 111.3959 106.6848 110.3155 109.3223 111.6533 111.0424 107.82 123.7128 116.6567 119.6191 120.9108 122.0828 116.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -165.8894 74.0659 -50.4678 -14.0684 162.6126 -7.7291 176.831 -170.4834 68.0688 -50.3306 -84.8006 95.7836 93.6967 -85.7191 -0.8541 179.5706 -179.2069 1.2179 2.6786 -176.731 -178.982 1.6084 3.6317 -176.7479 179.5974 -0.7823 176.5826 -3.8431 0.2964 179.8707 40.6861 158.9125 -81.9867 -143.1644 -24.9381 94.1627 57.2948 177.8931 -63.1391 178.4736 -60.928 58.0397 -59.3998 61.1985 -179.8337 -67.1811 54.0208 172.4052 176.2279 -62.5702 55.8142 56.308 177.5099 -64.1057 -31.6528 152.8622 81.8085 -93.6766 -156.6394 27.8755 178.3161 0.2521 -2.269 179.667 -179.6967 0.4204 0.8928 -178.9902 -0.5328 179.7443 179.8483 0.1254 173.9944 -66.3531 54.2664 -6.3717 113.2809 -126.0996 -172.8759 5.1878 1.5912 179.655 -46.2104 130.5073 139.5466 -43.7357 178.5602 0.4321 -7.2253 174.6467 178.6446 -1.6184 -1.9694 177.7676 1.1264 -179.356 -178.9903 0.5272 -179.9701 0.5098 -1.7907 178.6892 -123.5517 57.6839 -2.9572 178.2785 117.4087 -61.3556 -177.8752 1.1399 0.8545 179.8696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3615.9750404478 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= 1.01D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 7.92D-07 NBFU= 816 Berny optimization. local minimum Step number 25 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00170 0.00254 0.00409 0.00419 0.00563 0.00911 0.01005 0.01032 0.01446 0.01514 0.01639 0.01779 0.01828 0.01931 0.02033 0.02117 0.02190 0.02263 0.02286 0.02290 0.02301 0.02304 0.02329 0.02406 0.02524 0.02597 0.02995 0.03082 0.03297 0.04333 0.04877 0.05008 0.05297 0.05692 0.05709 0.05816 0.05924 0.06601 0.06746 0.06952 0.07478 0.07822 0.07984 0.09041 0.10818 0.10938 0.11468 0.11883 0.14051 0.15399 0.15653 0.15877 0.15969 0.15992 0.16000 0.16004 0.16008 0.16010 0.16017 0.16019 0.16052 0.16063 0.16088 0.16240 0.16283 0.17878 0.20059 0.21537 0.22157 0.22512 0.23025 0.23517 0.23687 0.24441 0.24807 0.24853 0.24903 0.24982 0.24991 0.24994 0.25003 0.25023 0.25252 0.25783 0.26008 0.26646 0.26765 0.28006 0.29054 0.29714 0.30171 0.30813 0.31994 0.32252 0.33819 0.34129 0.34447 0.34521 0.34784 0.34811 0.34870 0.34909 0.34955 0.34997 0.35360 0.35412 0.35523 0.35609 0.35652 0.35789 0.35827 0.35882 0.35927 0.36105 0.36317 0.36990 0.37757 0.40065 0.41143 0.41272 0.42843 0.43709 0.44855 0.45233 0.46963 0.47336 0.47545 0.48303 0.48801 0.52249 0.56116 0.56734 0.57674 0.58401 0.59637 0.60399 0.61219 0.66676 1.02799 1.03495 1.05502 1.06936 2.16926 -3.60517082e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 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-3.10374 0.02086 0.02380 -3.13478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001261 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.686554e-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 1.7503 1.3394 1.3533 1.3512 1.4602 1.3493 1.3441 1.4549 1.2126 1.2127 1.2032 1.2047 1.4445 1.3976 1.4186 1.3817 1.407 1.4769 1.5312 1.5252 1.5403 1.3849 1.3893 1.3465 1.521 1.0909 1.0916 1.0915 1.0876 1.092 1.0905 1.3968 1.496 1.3986 1.0819 1.4532 1.0778 1.39 1.0828 1.3932 1.0868 1.085 1.0899 1.0819 1.4939 1.0923 1.0938 1.3299 1.0863 1.0834 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50 118.7693 116.9588 116.5419 117.6684 125.7748 120.6007 123.1082 116.2179 103.9519 111.6287 109.5849 111.8654 107.9238 111.5586 119.2962 120.0519 120.6514 122.8976 117.9429 119.1573 122.2244 121.8644 115.9106 110.4772 109.8635 109.3433 109.2761 108.8641 108.9889 111.1283 108.9533 109.3306 109.5005 108.7233 109.1788 117.1408 118.8929 123.7079 120.3032 120.6024 119.0613 121.389 124.7229 113.8876 120.875 121.8642 117.2605 124.7694 110.9844 124.106 119.6048 120.0479 120.3458 124.9644 110.3619 124.5107 121.1269 118.2776 120.5672 110.1447 107.2857 110.3809 109.5154 109.882 109.5893 119.9358 120.5468 119.5167 107.2241 107.3851 111.6461 107.3959 111.4288 111.5184 106.8146 109.2086 107.772 112.6634 111.8341 108.4065 123.7689 116.3244 119.9021 120.7667 121.9236 117.3029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-1.1087 178.7242 1.1957 -179.0908 -179.232 0.4815 -179.7237 0.5599 -1.639 178.6446 -124.8635 55.9134 -4.953 175.8239 117.4534 -61.7697 -177.8331 1.1939 1.3637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0637755231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:3.5253,-3.8066,.2265;-5.6124,1.2075,-2.207;-6.2988,.4235,-.3317;-5.1795,2.27,-.3969;3.2134,.1921,-1.0091;2.589,1.7861,.9289;-1.6935,-.6018,1.7131;-1.6427,-1.5347,-2.7238;4.6768,2.5701,1.1369;4.0112,-.839,.8161;-1.6628,-1.0681,-.5007;-3.4458,.133,.4657;4.071,1.3317,-.8462;-.4065,-1.7282,-.3354;-3.9932,.2737,-.7878;-2.2261,-.5166,.6361;3.5858,2.3355,-1.8898;5.5346,.9892,-1.0741;1.9907,-1.6025,-.1745;.7584,-.9885,-.3677;-2.1951,-1.0084,-1.7934;-3.4317,-.2579,-1.8819;3.8478,1.95,.5373;-.359,-3.0983,-.1567;3.1992,-.7396,-.0584;2.0309,-2.9808,.0185;-4.0286,.7075,1.6777;.8618,-3.7267,.0088;-5.284,1.0527,-.9312;2.2185,2.2436,2.2334;.844,1.7293,2.4929;-.1855,2.5046,2.8004;2.5306,2.5748,-1.7608;4.1603,3.2579,-1.816;3.7253,1.9301,-2.892;5.9318,.3269,-.3101;5.6488,.5122,-2.0478;6.1317,1.8991,-1.0741;.7096,.082,-.5134;-3.8668,-.1482,-2.8615;-1.2715,-3.6788,-.1478;-5.1075,.6075,1.6782;-3.6451,.1614,2.531;-3.757,1.7559,1.7904;.9091,-4.7984,.1386;2.2557,3.3349,2.2774;2.9285,1.8548,2.9683;.7086,.6539,2.4402;-1.1566,2.0799,3.0133;-.0948,3.5822,2.8662; 0.000000 10.703262 0.000000 10.710628 2.145366 0.000000 10.634216 2.143144 2.160268 0.000000 4.196848 8.964406 9.539092 8.667931 0.000000 5.713867 8.799500 9.079547 7.895611 2.585863 0.000000 6.302111 5.830848 5.142111 4.985119 5.667327 4.965534 0.000000 6.369762 4.852314 5.588918 5.692030 5.431705 6.502055 4.534265 0.000000 6.543501 10.904397 11.279557 9.979412 3.521619 2.239863 7.139596 8.466995 0.000000 3.064358 10.292800 10.450284 9.777880 2.242992 2.987786 5.779733 6.706838 3.488286 0.000000 5.911359 4.867136 4.872999 4.849827 5.061947 5.316692 2.262660 2.271618 7.490531 5.829308 0.000000 8.010818 3.604449 2.976584 2.883820 6.820757 6.274146 2.272996 4.025577 8.506795 7.528253 2.357049 0.000000 5.277346 9.779376 10.422235 9.308840 1.435530 2.356690 6.596845 6.662434 2.415197 2.734691 6.225309 7.723974 0.000000 4.482652 6.262800 6.272891 6.226625 4.152679 4.787593 2.668635 2.696366 6.817797 4.651090 1.428761 3.652813 5.447166 0.000000 8.614292 2.346839 2.355018 2.354791 7.210484 6.968468 3.508576 3.541695 9.173166 8.239079 2.704436 1.375057 8.133570 4.132465 0.000000 6.638499 4.745822 4.290393 4.189859 5.726843 5.345357 1.204563 3.558884 7.578153 6.248246 1.383377 1.392380 6.728066 2.392174 2.403121 0.000000 6.496797 9.272503 10.187653 8.891726 2.347060 3.039864 7.034199 6.558251 3.225870 4.192933 6.407888 7.735732 1.527229 5.904910 7.931361 6.949276 0.000000 5.359895 11.206558 11.870163 10.811616 2.455119 3.650202 7.908576 7.784914 2.850199 3.039018 7.507537 9.151546 1.520298 6.574657 9.558950 8.088285 2.505217 0.000000 2.715474 8.356694 8.534956 8.152149 2.326358 3.613561 4.258898 4.439061 5.132764 2.376261 3.706751 5.742578 3.658971 2.405874 6.301122 4.429169 4.581966 4.481633 0.000000 3.993853 6.985107 7.197114 6.773216 2.798606 3.567958 3.239005 3.408034 5.502833 3.464806 2.426089 4.430227 4.072545 1.380251 4.934301 3.183880 4.621669 5.217512 1.390350 0.000000 6.680811 4.093740 4.585522 4.648082 5.595406 6.173167 3.565553 1.203232 8.283475 6.734797 1.399317 2.823224 6.755602 2.417313 2.426592 2.478983 6.679069 8.016030 4.527179 3.279685 0.000000 8.089404 2.647314 3.329764 3.413227 6.717288 6.951774 4.007967 2.353667 9.102674 7.938172 2.386033 2.379917 7.738925 3.702106 1.339730 2.803669 7.481394 9.088621 5.841752 4.514792 1.449221 0.000000 5.774050 9.878211 10.297575 9.081181 2.425772 1.328541 6.212973 7.274900 1.196290 2.807722 6.368148 7.516861 1.531749 5.691226 8.127017 6.556428 2.471497 2.522916 4.071366 4.358744 7.120568 7.982467 0.000000 3.966871 7.095179 6.907586 7.218959 4.931043 5.807418 3.392591 3.268487 7.691769 5.014934 2.437212 4.511864 6.302788 1.382536 4.997666 3.283200 6.934794 7.230740 2.785491 2.396766 3.227706 4.526126 6.607936 0.000000 3.097450 9.276392 9.572824 8.909215 1.331198 2.779574 5.205345 5.583945 3.816541 1.197491 4.893060 6.722438 2.381347 3.748967 7.299975 5.474058 3.599991 3.078067 1.489449 2.472888 5.672865 6.893921 2.830128 4.270108 0.000000 1.719970 8.995268 9.005337 8.929348 3.538511 4.884958 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4.437209 6.630064 6.709991 4.061014 2.708675 2.647092 8.002321 3.737678 4.110972 2.425782 0.000000 8.928769 7.686571 7.357142 5.913892 6.209798 3.806995 4.546033 7.724595 5.160805 6.494737 5.908781 5.168464 6.072862 6.266617 6.093776 5.017588 6.199855 7.388775 6.507243 5.720293 6.813033 6.833297 4.884136 7.468527 6.299365 7.669610 4.736537 8.102705 6.667962 2.753344 2.115584 1.086072 5.467811 6.375061 7.168568 7.572934 8.211563 7.563191 4.905891 7.682078 8.068631 5.690913 4.527485 4.043008 9.099048 2.462981 3.496712 3.074785 1.852781 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:3.8013,3.4544,-.8425;-5.9936,-.254,1.8246;-6.3527,-.1269,-.3093;-5.4035,-1.8965,.5381;3.116,-.1495,1.2295;2.3246,-2.1853,-.1956;-1.4847,.0708,-1.9337;-1.8413,2.315,2.0471;4.3356,-3.2089,-.1137;4.0278,.2664,-.8029;-1.6489,1.1979,.0496;-3.4135,-.1939,-.7251;3.877,-1.3813,1.4186;-.3275,1.7446,-.1547;-4.1064,.0919,.4357;-2.1296,.3389,-.9425;3.2985,-1.979,2.7042;5.3718,-1.1052,1.543;2.067,1.4527,-.1105;.7803,.9591,.1167;-2.3308,1.5514,1.2422;-3.6295,.9158,1.388;3.5756,-2.3565,.265;-.1769,3.0471,-.6139;3.2037,.4928,.0462;2.2154,2.7612,-.5813;-3.9237,-1.1112,-1.7641;1.0989,3.5608,-.8158;-5.472,-.55,.627;1.9186,-3.0095,-1.3238;.5771,-2.5163,-1.7586;-.4982,-3.2921,-1.8607;2.2239,-2.137,2.6017;3.7839,-2.9324,2.9211;3.4768,-1.2927,3.534;5.7711,-.6864,.6221;5.5358,-.4037,2.3636;5.8943,-2.0376,1.759;.662,-.055,.4747;-4.1861,1.13,2.2858;-1.0496,3.6586,-.8059;-4.956,-.8692,-2.0028;-3.3063,-.975,-2.6458;-3.8541,-2.1447,-1.4253;1.2341,4.5779,-1.159;1.9023,-4.0574,-1.0158;2.6697,-2.8923,-2.1103;.5101,-1.4618,-2.0108;-1.44,-2.8902,-2.2147;-.4698,-4.3487,-1.6112; 0.1943699 0.0759475 0.0642358 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= 827 827 827 827 827 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= 1.03D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 8.54D-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= 827 827 827 827 827 MxSgAt= 50 MxSgA2= 50. 1 -2.01220557e+00 -5.21860721e-01 -4.40429791e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 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 0.012107636 -0.008774840 0.001431508 -0.004180530 0.001539122 -0.013478076 -0.011456195 -0.006362169 0.007899229 0.000777972 0.013836618 0.007493254 -0.006839887 0.001441998 -0.012057329 -0.009068625 -0.004931137 -0.004849946 0.006868544 0.000003731 0.015219724 0.007550370 -0.007593051 -0.014967504 0.009318102 0.006724184 0.007159122 0.010779022 0.000654519 0.011675379 0.000681374 -0.000394889 0.000066743 -0.004395856 0.001903138 0.000879771 0.006137968 0.007554216 -0.002071968 0.005528332 -0.002444349 0.000511435 -0.000998008 0.000704531 -0.001137018 -0.000421910 -0.000202939 -0.001861167 -0.001789499 0.003643717 -0.003636330 0.005758888 -0.002034240 -0.001110936 0.000834510 0.002445631 -0.000794453 -0.001702892 0.005793358 -0.000816373 -0.009033180 0.006117620 0.002238733 0.000055057 -0.001362181 -0.006881630 0.003095629 -0.000770913 -0.005741703 -0.004252423 -0.003734716 0.000452937 -0.007176990 -0.008248717 -0.001022656 -0.004670481 0.001252557 -0.000470014 -0.004196217 0.002795080 0.007815466 -0.001344160 -0.004869465 0.000694455 0.009315003 -0.005503616 -0.001026687 -0.003126093 0.003987511 0.010089357 0.000018490 -0.002659963 0.000813487 -0.004090197 0.002027431 0.001213927 -0.001279440 -0.001253725 0.001634705 0.001304012 0.001253618 0.000969162 0.000315562 -0.001941241 -0.000605322 -0.001747128 -0.001070993 0.001831728 -0.001416332 -0.000987043 -0.001438305 -0.000140870 0.001955330 0.000960017 0.001330506 0.000587957 0.000104800 -0.000411862 0.000279876 0.000027367 -0.001292062 -0.000093746 -0.000149858 -0.002283286 0.000340342 -0.002725863 0.002181612 -0.001454821 0.000420187 0.000443408 0.001666876 -0.001318646 0.000593091 -0.001037110 0.000110185 0.001053523 0.000477547 -0.001460655 0.002040456 -0.000940015 -0.001178349 0.000416571 -0.001259611 -0.000985249 -0.001753238 -0.001066332 0.000198739 0.000561724 0.002005315 -0.000125382 0.015219724 0.004782461 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2094.12144376221 -2094.12144555733 -0.000001795125 -2094.12144555829 -0.000000000956 -2094.12144557633 -0.000000018046 -2094.12144557845 -0.000000002118 -2094.12144557850 -0.000000000046 -2094.12144557839 0.000000000109 -2094.12144557823 0.000000000159 -2094.12144557837 -0.000000000138 -2094.12144558 9 2.087094533330e+03 -1.212169685344e+04 4.341023092461e+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) PT170716.400S 2023-03-27T17:48:52.000 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 0.490147 -0.128883 -0.056043 -0.064613 0.283390 -0.025302 -0.189509 -0.176977 -0.221178 -0.034594 0.487746 -0.075929 0.058426 -0.901123 0.085432 -0.303478 -0.337924 -0.510375 0.233795 -0.168813 -0.086838 -0.407867 0.064783 0.365013 -1.229819 0.013914 -0.197124 0.031377 0.616939 -0.423543 0.138849 -0.320666 0.165770 0.170412 0.167380 0.196570 0.156246 0.168502 0.147602 0.167296 0.125896 0.176569 0.193772 0.195087 0.149797 0.171255 0.192087 0.182960 0.137715 0.125871 -0.00000 -101.56311 -24.75571 -24.75361 -24.75321 -19.18149 -19.18068 -19.13363 -19.12797 -19.12756 -19.12609 -14.42067 -14.40409 -10.47886 -10.35261 -10.32233 -10.31802 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1.63160 1.63873 1.64367 1.64662 1.64834 1.66195 1.66991 1.67291 1.67544 1.68145 1.69454 1.70085 1.70575 1.71218 1.71862 1.72138 1.73317 1.73813 1.74539 1.76066 1.77267 1.77449 1.78296 1.79338 1.79597 1.79986 1.81442 1.82379 1.83105 1.83854 1.84064 1.84660 1.85472 1.86582 1.87012 1.87500 1.88653 1.89731 1.90595 1.91687 1.92347 1.93057 1.93504 1.93695 1.94420 1.95488 1.95638 1.96787 1.97283 1.97964 1.99042 1.99283 2.00019 2.00998 2.01479 2.01518 2.03017 2.03944 2.04937 2.06303 2.07041 2.07974 2.09542 2.09863 2.11017 2.11595 2.12141 2.13570 2.15120 2.15821 2.17234 2.19063 2.19338 2.20243 2.20825 2.22057 2.22844 2.23450 2.25013 2.26918 2.27833 2.28838 2.29958 2.30862 2.31550 2.33049 2.34011 2.34939 2.36569 2.37303 2.40461 2.42725 2.44700 2.45236 2.46279 2.47221 2.47621 2.49354 2.49626 2.51284 2.52552 2.52772 2.53207 2.53728 2.54300 2.54873 2.55848 2.56373 2.56765 2.57907 2.58329 2.59345 2.60940 2.61849 2.63413 2.64716 2.65529 2.66100 2.66289 2.66966 2.67806 2.68605 2.69205 2.70040 2.71754 2.72562 2.72909 2.73168 2.74115 2.75335 2.75745 2.76394 2.77271 2.77471 2.78766 2.79355 2.79574 2.80841 2.81604 2.83238 2.83616 2.84783 2.85082 2.85607 2.86696 2.87004 2.87852 2.88899 2.89676 2.89920 2.91202 2.91903 2.92371 2.93247 2.94268 2.94552 2.95147 2.96996 2.98095 2.98572 3.00066 3.00585 3.02955 3.03650 3.04560 3.05694 3.06284 3.07901 3.08228 3.08600 3.13180 3.14841 3.15537 3.16885 3.19235 3.21526 3.21951 3.22430 3.23354 3.24222 3.26644 3.27749 3.30523 3.31952 3.34841 3.35626 3.36557 3.38592 3.40554 3.42367 3.43205 3.46343 3.47780 3.49457 3.51156 3.52469 3.53541 3.57061 3.58612 3.59177 3.60637 3.62228 3.62751 3.66874 3.67421 3.67863 3.70348 3.70882 3.72306 3.73103 3.73767 3.74637 3.75585 3.77133 3.77572 3.78657 3.80437 3.81831 3.82953 3.83776 3.84652 3.85730 3.86741 3.87432 3.88353 3.91432 3.93404 3.95164 3.96419 4.00792 4.01442 4.05024 4.05823 4.07298 4.08848 4.09806 4.13467 4.14945 4.15295 4.17684 4.18661 4.21672 4.22743 4.28320 4.34808 4.37031 4.63730 4.71606 4.84359 4.87596 4.89629 4.92203 4.98992 5.08178 5.09512 5.10527 5.12695 5.16301 5.16905 5.19524 5.23643 5.26763 5.27701 5.35248 5.38905 5.42120 5.61724 5.69489 5.79820 5.85395 5.87816 5.92072 6.28567 6.31665 6.34595 6.35522 6.37587 6.40633 6.45682 6.69385 6.74686 9.80389 23.48911 23.55721 23.70344 23.73992 23.76558 23.83987 23.85811 23.88219 23.89019 23.89787 23.91882 23.94003 23.95765 23.96074 23.98450 24.03262 24.07560 24.14578 24.16233 24.26744 25.87440 26.21425 26.70344 35.54864 35.56983 49.92005 49.94326 50.01717 50.02908 50.03126 50.04882 66.71595 66.73311 66.80298 215.80031 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 0.518011 -0.125526 -0.068455 -0.071348 0.271757 -0.044502 -0.196748 -0.175077 -0.218388 -0.041717 0.461479 -0.057614 0.026656 -0.908901 0.092549 -0.273658 -0.330737 -0.500025 0.290498 -0.098705 -0.066397 -0.464248 0.039306 0.335170 -1.221645 -0.026534 -0.193631 -0.025556 0.641789 -0.446897 0.157904 -0.320300 0.167381 0.170935 0.167637 0.197225 0.156204 0.169349 0.159076 0.169542 0.132011 0.183414 0.198027 0.195295 0.152122 0.173601 0.193702 0.195540 0.132248 0.128177 -0.00000 -1.93845408e+00 -5.04807943e-01 5.36408425e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9271 -1.2831 0.1363 5.0932 -199.5185 -189.3337 -194.7374 4.6250 17.5946 -7.4899 -4.9887 5.1961 -0.2075 4.6250 17.5946 -7.4899 -130.2767 1.5274 18.8916 -57.5472 22.8161 33.8507 -14.1677 -36.9585 -28.3961 -14.1688 -13992.8786 -4816.6390 -1999.6695 209.6131 280.8739 195.0356 -113.5046 -11.9410 -54.0259 -3278.6883 -2458.6405 -1174.5005 -12.8793 48.6062 1.0560 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2094.1214456 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-0.000000781 -0.000000206 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:3.5933,-3.9143,.0445;-5.7473,1.106,-2.0422;-6.2679,.4402,-.0461;-5.1575,2.2945,-.3273;3.2729,.1539,-1.0034;2.5001,1.7882,.8765;-1.5511,-.5544,1.7256;-1.7472,-1.6176,-2.7288;4.5682,2.6404,1.1855;4.0082,-.8588,.8857;-1.6359,-1.0938,-.4954;-3.3679,.1699,.5315;4.1163,1.3298,-.8087;-.3672,-1.7741,-.3759;-3.9899,.2586,-.6992;-2.1367,-.4977,.6652;3.6691,2.2919,-1.9127;5.5976,.9843,-.922;2.0371,-1.6639,-.2088;.8014,-1.0312,-.3628;-2.2486,-1.0624,-1.7745;-3.4938,-.3141,-1.8123;3.7893,1.9808,.5485;-.3269,-3.1595,-.2808;3.2363,-.7864,-.0364;2.074,-3.058,-.1042;-3.898,.8117,1.7514;.8985,-3.8039,-.1571;-5.298,1.0302,-.7827;2.0618,2.3088,2.1624;.6657,1.8207,2.373;-.367,2.6203,2.6237;2.601,2.4979,-1.8298;4.2239,3.2288,-1.8355;3.867,1.8412,-2.887;5.9035,.3052,-.1294;5.7796,.5176,-1.8923;6.1881,1.8979,-.8475;.7691,.0477,-.4373;-3.995,-.2374,-2.7634;-1.2456,-3.7319,-.3101;-4.9573,.5939,1.8588;-3.3555,.398,2.5951;-3.7436,1.8898,1.7108;.9486,-4.883,-.0966;2.1293,3.399,2.1506;2.7454,1.9286,2.927;.5189,.7454,2.325;-1.354,2.2111,2.8032;-.2588,3.6999,2.6728; Gaussian 16 GINC-GANDULLAS APULGAR Optimization butafenacil CONF573 gas 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:3.5933,-3.9143,.0445;-5.7473,1.106,-2.0422;-6.2679,.4402,-.0461;-5.1575,2.2945,-.3273;3.2729,.1539,-1.0034;2.5001,1.7882,.8765;-1.5511,-.5544,1.7256;-1.7472,-1.6176,-2.7288;4.5682,2.6404,1.1855;4.0082,-.8588,.8857;-1.6359,-1.0938,-.4954;-3.3679,.1699,.5315;4.1163,1.3298,-.8087;-.3672,-1.7741,-.3759;-3.9899,.2586,-.6992;-2.1367,-.4977,.6652;3.6691,2.2919,-1.9127;5.5976,.9843,-.922;2.0371,-1.6639,-.2088;.8014,-1.0312,-.3628;-2.2486,-1.0624,-1.7745;-3.4938,-.3141,-1.8123;3.7893,1.9808,.5485;-.3269,-3.1595,-.2808;3.2363,-.7864,-.0364;2.074,-3.058,-.1042;-3.898,.8117,1.7514;.8985,-3.8039,-.1571;-5.298,1.0302,-.7827;2.0618,2.3088,2.1624;.6657,1.8207,2.373;-.367,2.6203,2.6237;2.601,2.4979,-1.8298;4.2239,3.2288,-1.8355;3.867,1.8412,-2.887;5.9035,.3052,-.1294;5.7796,.5176,-1.8923;6.1881,1.8979,-.8475;.7691,.0477,-.4373;-3.995,-.2374,-2.7634;-1.2456,-3.7319,-.3101;-4.9573,.5939,1.8588;-3.3555,.398,2.5951;-3.7436,1.8898,1.7108;.9486,-4.883,-.0966;2.1293,3.399,2.1506;2.7454,1.9286,2.927;.5189,.7454,2.325;-1.354,2.2111,2.8032;-.2588,3.6999,2.6728; Optimization butafenacil CONF573 gas 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/gas/CONF573/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 1.7503 1.3394 1.3533 1.3512 1.4602 1.3493 1.3441 1.4549 1.2126 1.2127 1.2032 1.2047 1.4445 1.3976 1.4186 1.3817 1.407 1.4769 1.5312 1.5252 1.5403 1.3849 1.3893 1.3465 1.521 1.0909 1.0916 1.0915 1.0876 1.092 1.0905 1.3968 1.496 1.3986 1.0819 1.4532 1.0778 1.39 1.0828 1.3932 1.0868 1.085 1.0899 1.0819 1.4939 1.0923 1.0938 1.3299 1.0863 1.0834 1.0861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 50 118.7693 116.9588 116.5419 117.6684 125.7748 120.6007 123.1082 116.2179 103.9519 111.6287 109.5849 111.8654 107.9238 111.5586 119.2962 120.0519 120.6514 122.8976 117.9429 119.1573 122.2244 121.8644 115.9106 110.4772 109.8635 109.3433 109.2761 108.8641 108.9889 111.1283 108.9533 109.3306 109.5005 108.7233 109.1788 117.1408 118.8929 123.7079 120.3032 120.6024 119.0613 121.389 124.7229 113.8876 120.875 121.8642 117.2605 124.7694 110.9844 124.106 119.6048 120.0479 120.3458 124.9644 110.3619 124.5107 121.1269 118.2776 120.5672 110.1447 107.2857 110.3809 109.5154 109.882 109.5893 119.9358 120.5468 119.5167 107.2241 107.3851 111.6461 107.3959 111.4288 111.5184 106.8146 109.2086 107.772 112.6634 111.8341 108.4065 123.7689 116.3244 119.9021 120.7667 121.9236 117.3029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -167.5353 71.7129 -52.3865 -13.1191 162.4066 -6.3799 177.7834 -172.7663 65.1239 -52.444 -78.6919 101.5575 99.9834 -79.7673 -0.7345 179.5308 -179.2883 0.9769 2.019 -177.7415 -179.4418 0.7978 2.3605 -178.1806 179.1299 -1.4112 177.7258 -2.5385 0.742 -179.5223 48.024 167.1554 -73.4909 -135.0754 -15.944 103.4096 57.5652 178.2017 -62.2281 178.1578 -61.2057 58.3646 -58.7538 61.8827 -178.547 -64.3031 56.4337 175.6803 179.6829 -59.5803 59.6663 58.6788 179.4156 -61.3379 -30.6313 153.499 81.9532 -93.9165 -154.7716 29.3587 178.116 0.2273 -2.1349 179.9764 -179.5694 0.8569 0.6833 -178.8903 -0.4081 179.7668 -179.8606 0.3142 176.2015 -63.9313 56.0676 -4.3188 115.5484 -124.4527 -172.7059 5.2151 1.6737 179.5947 -50.6066 124.9437 135.3098 -49.14 178.2335 0.2039 -7.7803 174.1902 179.1401 -1.027 -1.1087 178.7242 1.1957 -179.0908 -179.232 0.4815 -179.7237 0.5599 -1.639 178.6446 -124.8635 55.9134 -4.953 175.8239 117.4534 -61.7697 -177.8331 1.1939 1.3637 -179.6094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00126 0.00196 0.00273 0.00283 0.00323 0.00395 0.00470 0.00610 0.00697 0.00965 0.01000 0.01244 0.01449 0.01472 0.01734 0.01760 0.01875 0.01915 0.01963 0.02055 0.02122 0.02290 0.02443 0.02557 0.02751 0.02804 0.03141 0.03365 0.04086 0.04406 0.04461 0.04492 0.04539 0.04614 0.04679 0.04840 0.05175 0.05670 0.06132 0.06246 0.06423 0.07340 0.07759 0.08020 0.09494 0.10290 0.10754 0.10995 0.11273 0.11328 0.11822 0.11906 0.12268 0.12338 0.12550 0.12649 0.12730 0.13264 0.13376 0.13928 0.14752 0.15002 0.15286 0.15688 0.16188 0.16847 0.17548 0.17867 0.18227 0.18287 0.18356 0.18617 0.19470 0.19680 0.20200 0.20415 0.20718 0.21188 0.21375 0.21419 0.21721 0.22462 0.22609 0.23216 0.23330 0.23693 0.23833 0.24301 0.25462 0.25850 0.26564 0.28338 0.28817 0.30090 0.31057 0.31564 0.32138 0.32245 0.32679 0.33216 0.33561 0.33629 0.33679 0.33761 0.33878 0.33909 0.34180 0.34368 0.34446 0.34594 0.34979 0.35083 0.35190 0.35360 0.35420 0.35631 0.35862 0.35927 0.36045 0.36247 0.36331 0.37016 0.37289 0.38636 0.39024 0.42577 0.43003 0.43213 0.44347 0.45893 0.46810 0.47015 0.48787 0.51171 0.51647 0.55792 0.61632 0.62795 0.82262 0.83537 0.85967 0.87089 1.08707 Angle between quadratic step and forces= 79.92 degrees. 1 2 0.00021993 0.00000004 0.00000002 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 3.30768 2.53105 2.55738 2.55335 2.75931 2.54980 2.53991 2.74935 2.29140 2.29161 2.27370 2.27653 2.72971 2.64103 2.68076 2.61111 2.65881 2.79086 2.89352 2.88221 2.91076 2.61701 2.62530 2.54452 2.87427 2.06159 2.06285 2.06269 2.05529 2.06353 2.06068 2.63950 2.82697 2.64290 2.04457 2.74619 2.03681 2.62671 2.04621 2.63272 2.05374 2.05044 2.05955 2.04458 2.82310 2.06424 2.06707 2.51314 2.05284 2.04735 2.05238 2.07292 2.04132 2.03404 2.05370 2.19518 2.10488 2.14864 2.02839 1.81430 1.94829 1.91262 1.95242 1.88363 1.94707 2.08211 2.09530 2.10576 2.14497 2.05849 2.07969 2.13322 2.12694 2.02302 1.92819 1.91748 1.90840 1.90723 1.90004 1.90222 1.93955 1.90159 1.90818 1.91114 1.89758 1.90553 2.04449 2.07507 2.15911 2.09969 2.10491 2.07801 2.11864 2.17683 1.98771 2.10967 2.12693 2.04658 2.17764 1.93704 2.16606 2.08750 2.09523 2.10043 2.18104 1.92618 2.17312 2.11406 2.06433 2.10429 1.92239 1.87249 1.92651 1.91140 1.91780 1.91269 2.09327 2.10394 2.08596 1.87141 1.87422 1.94859 1.87441 1.94480 1.94636 1.86427 1.90605 1.88098 1.96635 1.95187 1.89205 2.16018 2.03024 2.09269 2.10778 2.12797 2.04732 -2.92404 1.25163 -0.91432 -0.22897 2.83453 -0.11135 3.10291 -3.01534 1.13663 -0.91532 -1.37343 1.77251 1.74504 -1.39220 -0.01282 3.13340 -3.12917 0.01705 0.03524 -3.10217 -3.13185 0.01392 0.04120 -3.10984 3.12641 -0.02463 3.10190 -0.04430 0.01295 -3.13325 0.83818 2.91741 -1.28266 -2.35751 -0.27828 1.80484 1.00470 3.11021 -1.08608 3.10944 -1.06824 1.01865 -1.02545 1.08006 -3.11623 -1.12230 0.98495 3.06620 3.13606 -1.03987 1.04137 1.02414 3.13139 -1.07055 -0.53462 2.67906 1.43035 -1.63915 -2.70127 0.51241 3.10871 0.00397 -0.03726 3.14118 -3.13408 0.01496 0.01193 -3.12223 -0.00712 3.13752 -3.13916 0.00548 3.07530 -1.11581 0.97856 -0.07538 2.01670 -2.17211 -3.01429 0.09102 0.02921 3.13452 -0.88325 2.18068 2.36160 -0.85765 3.11076 0.00356 -0.13579 3.04019 3.12658 -0.01792 -0.01935 3.11933 0.02087 -3.12572 -3.12819 0.00840 -3.13677 0.00977 -0.02861 3.11794 -2.17928 0.97587 -0.08645 3.06871 2.04995 -1.07809 -3.10377 0.02084 0.02380 -3.13478 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -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 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0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00005 -0.00001 -0.00001 -0.00003 -0.00002 -0.00000 0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00004 0.00007 0.00004 -0.00020 -0.00018 0.00008 0.00008 -0.00027 -0.00030 -0.00030 -0.00024 -0.00023 -0.00027 -0.00025 0.00002 0.00002 0.00004 0.00005 -0.00010 -0.00012 -0.00013 -0.00015 -0.00014 -0.00019 -0.00025 -0.00030 0.00010 0.00010 0.00021 0.00020 0.00052 0.00050 0.00051 0.00042 0.00039 0.00040 -0.00005 -0.00006 -0.00006 -0.00010 -0.00010 -0.00011 -0.00008 -0.00009 -0.00010 -0.00027 -0.00028 -0.00030 -0.00025 -0.00027 -0.00029 -0.00023 -0.00025 -0.00027 0.00005 0.00005 0.00007 0.00007 0.00007 0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00003 -0.00003 0.00008 0.00001 0.00020 0.00021 0.00020 0.00016 0.00016 0.00015 -0.00002 -0.00001 0.00001 0.00003 0.00004 0.00006 0.00001 0.00002 0.00001 -0.00002 0.00005 0.00002 0.00009 0.00015 0.00010 0.00017 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00006 -0.00001 0.00007 0.00001 0.00008 0.00006 0.00006 -0.00002 -0.00002 0.00001 -0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00000 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-0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00004 0.00007 0.00004 -0.00020 -0.00018 0.00008 0.00008 -0.00027 -0.00030 -0.00030 -0.00024 -0.00023 -0.00027 -0.00025 0.00002 0.00002 0.00004 0.00005 -0.00010 -0.00012 -0.00013 -0.00015 -0.00014 -0.00019 -0.00025 -0.00030 0.00010 0.00010 0.00021 0.00020 0.00052 0.00050 0.00051 0.00042 0.00039 0.00040 -0.00005 -0.00006 -0.00006 -0.00010 -0.00010 -0.00011 -0.00008 -0.00009 -0.00010 -0.00027 -0.00028 -0.00030 -0.00025 -0.00027 -0.00029 -0.00023 -0.00025 -0.00027 0.00005 0.00005 0.00007 0.00007 0.00007 0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00003 -0.00003 0.00008 0.00001 0.00020 0.00021 0.00020 0.00016 0.00016 0.00015 -0.00002 -0.00001 0.00001 0.00003 0.00004 0.00006 0.00001 0.00002 0.00001 -0.00002 0.00005 0.00002 0.00009 0.00015 0.00010 0.00017 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00006 -0.00001 0.00007 0.00001 0.00008 0.00006 0.00006 -0.00002 -0.00002 3.30769 2.53100 2.55735 2.55334 2.75931 2.54982 2.53994 2.74938 2.29140 2.29161 2.27369 2.27651 2.72971 2.64102 2.68074 2.61110 2.65879 2.79086 2.89352 2.88220 2.91072 2.61700 2.62531 2.54452 2.87430 2.06159 2.06285 2.06269 2.05529 2.06353 2.06069 2.63951 2.82698 2.64288 2.04457 2.74621 2.03680 2.62670 2.04621 2.63272 2.05375 2.05044 2.05954 2.04458 2.82309 2.06423 2.06707 2.51314 2.05284 2.04736 2.05238 2.07289 2.04128 2.03404 2.05369 2.19519 2.10489 2.14862 2.02839 1.81431 1.94825 1.91265 1.95241 1.88360 1.94709 2.08212 2.09529 2.10576 2.14496 2.05850 2.07968 2.13321 2.12694 2.02302 1.92821 1.91748 1.90843 1.90721 1.90003 1.90220 1.93957 1.90158 1.90823 1.91113 1.89757 1.90549 2.04447 2.07507 2.15914 2.09969 2.10490 2.07802 2.11865 2.17681 1.98771 2.10967 2.12693 2.04659 2.17764 1.93707 2.16604 2.08751 2.09523 2.10043 2.18105 1.92616 2.17314 2.11405 2.06433 2.10431 1.92240 1.87249 1.92650 1.91138 1.91782 1.91271 2.09326 2.10394 2.08597 1.87143 1.87423 1.94859 1.87442 1.94477 1.94636 1.86429 1.90604 1.88095 1.96636 1.95185 1.89207 2.16017 2.03026 2.09267 2.10779 2.12798 2.04729 -2.92400 1.25169 -0.91428 -0.22917 2.83435 -0.11127 3.10298 -3.01561 1.13633 -0.91562 -1.37367 1.77228 1.74477 -1.39245 -0.01280 3.13343 -3.12913 0.01710 0.03514 -3.10229 -3.13198 0.01378 0.04106 -3.11003 3.12616 -0.02493 3.10200 -0.04421 0.01316 -3.13306 0.83870 2.91791 -1.28215 -2.35709 -0.27788 1.80524 1.00465 3.11015 -1.08615 3.10934 -1.06834 1.01854 -1.02553 1.07996 -3.11633 -1.12257 0.98467 3.06590 3.13581 -1.04014 1.04109 1.02391 3.13114 -1.07082 -0.53456 2.67911 1.43043 -1.63908 -2.70121 0.51247 3.10873 0.00397 -0.03726 3.14117 -3.13410 0.01494 0.01192 -3.12223 -0.00709 3.13749 -3.13908 0.00550 3.07550 -1.11560 0.97876 -0.07522 2.01686 -2.17196 -3.01431 0.09101 0.02922 3.13454 -0.88321 2.18074 2.36161 -0.85763 3.11077 0.00354 -0.13575 3.04021 3.12667 -0.01777 -0.01925 3.11949 0.02087 -3.12572 -3.12819 0.00840 -3.13679 0.00975 -0.02859 3.11794 -2.17930 0.97593 -0.08645 3.06878 2.04995 -1.07800 -3.10371 0.02089 0.02378 -3.13480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001246 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.677385e-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 1.7503 1.3394 1.3533 1.3512 1.4602 1.3493 1.3441 1.4549 1.2126 1.2127 1.2032 1.2047 1.4445 1.3976 1.4186 1.3817 1.407 1.4769 1.5312 1.5252 1.5403 1.3849 1.3893 1.3465 1.521 1.0909 1.0916 1.0915 1.0876 1.092 1.0905 1.3968 1.496 1.3986 1.0819 1.4532 1.0778 1.39 1.0828 1.3932 1.0868 1.085 1.0899 1.0819 1.4939 1.0923 1.0938 1.3299 1.0863 1.0834 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50 118.7693 116.9588 116.5419 117.6684 125.7748 120.6007 123.1082 116.2179 103.9519 111.6287 109.5849 111.8654 107.9238 111.5586 119.2962 120.0519 120.6514 122.8976 117.9429 119.1573 122.2244 121.8644 115.9106 110.4772 109.8635 109.3433 109.2761 108.8641 108.9889 111.1283 108.9533 109.3306 109.5005 108.7233 109.1788 117.1408 118.8929 123.7079 120.3032 120.6024 119.0613 121.389 124.7229 113.8876 120.875 121.8642 117.2605 124.7694 110.9844 124.106 119.6048 120.0479 120.3458 124.9644 110.3619 124.5107 121.1269 118.2776 120.5672 110.1447 107.2857 110.3809 109.5154 109.882 109.5893 119.9358 120.5468 119.5167 107.2241 107.3851 111.6461 107.3959 111.4288 111.5184 106.8146 109.2086 107.772 112.6634 111.8341 108.4065 123.7689 116.3244 119.9021 120.7667 121.9236 117.3029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -167.5353 71.7129 -52.3865 -13.1191 162.4066 -6.3799 177.7834 -172.7663 65.1239 -52.444 -78.6919 101.5575 99.9834 -79.7673 -0.7345 179.5308 -179.2883 0.9769 2.019 -177.7415 -179.4418 0.7978 2.3605 -178.1806 179.1299 -1.4112 177.7258 -2.5385 0.742 -179.5223 48.024 167.1554 -73.4909 -135.0754 -15.944 103.4096 57.5652 178.2017 -62.2281 178.1578 -61.2057 58.3646 -58.7538 61.8827 -178.547 -64.3031 56.4337 175.6803 179.6829 -59.5803 59.6663 58.6788 179.4156 -61.3379 -30.6313 153.499 81.9532 -93.9165 -154.7716 29.3587 178.116 0.2273 -2.1349 179.9764 -179.5694 0.8569 0.6833 -178.8903 -0.4081 179.7668 -179.8606 0.3142 176.2015 -63.9313 56.0676 -4.3188 115.5484 -124.4527 -172.7059 5.2151 1.6737 179.5947 -50.6066 124.9437 135.3098 -49.14 178.2335 0.2039 -7.7803 174.1902 179.1401 -1.027 -1.1087 178.7242 1.1957 -179.0908 -179.232 0.4815 -179.7237 0.5599 -1.639 178.6446 -124.8635 55.9134 -4.953 175.8239 117.4534 -61.7697 -177.8331 1.1939 1.3637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3599.5225563774 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 -0.0647743050 0.000000 10.807648 0.000000 10.780267 2.167671 0.000000 10.736206 2.168191 2.179559 0.000000 4.213232 9.129600 9.593002 8.724227 0.000000 5.865632 8.775181 8.918888 7.768251 2.608049 0.000000 6.370305 5.878822 5.135732 5.033585 5.587548 4.756210 0.000000 6.441032 4.887821 5.645256 5.718653 5.596135 6.529721 4.583715 0.000000 6.724378 10.917005 11.125566 9.848753 3.556954 2.258017 6.924217 8.563693 0.000000 3.196296 10.373129 10.399671 9.768575 2.266029 3.046371 5.630630 6.838472 3.556379 0.000000 5.965896 4.912752 4.900030 4.889883 5.090354 5.224446 2.287090 2.296735 7.433771 5.815372 0.000000 8.085621 3.627864 2.969253 2.907637 6.815941 6.096888 2.291542 4.056074 8.337448 7.455902 2.377239 0.000000 5.338779 9.942977 10.450142 9.336349 1.460163 2.379461 6.487921 6.837794 2.428699 2.769923 6.249867 7.691280 0.000000 4.521461 6.325842 6.311067 6.285129 4.166728 4.741276 2.702837 2.732199 6.803243 4.644747 1.444499 3.688692 5.470278 0.000000 8.687431 2.368601 2.376741 2.376289 7.269923 6.851466 3.533805 3.559424 9.081050 8.229773 2.722434 1.381739 8.177432 4.166500 0.000000 6.700122 4.789439 4.295675 4.231718 5.698464 5.173923 1.212557 3.595244 7.421123 6.159369 1.397571 1.406980 6.679232 2.417433 2.422410 0.000000 6.507955 9.491649 10.278967 8.967905 2.356849 3.065911 6.970625 6.729526 3.244824 4.227614 6.450987 7.745764 1.531187 5.931767 8.016673 6.937899 0.000000 5.380265 11.400653 11.910171 10.850926 2.469826 3.670791 7.776958 7.998718 2.871266 3.031618 7.538149 9.118975 1.525200 6.594344 9.617438 8.033272 2.531853 0.000000 2.747830 8.463459 8.568913 8.212533 2.337349 3.648106 4.224664 4.546808 5.184358 2.394007 3.728015 5.755410 3.693990 2.412637 6.345127 4.420848 4.605995 4.494270 0.000000 4.034033 7.090361 7.227753 6.824268 2.814798 3.517101 3.181690 3.526646 5.483280 3.445553 2.441748 4.430090 4.094114 1.384860 4.973236 3.158124 4.654939 5.232358 1.396764 0.000000 6.750598 4.124844 4.625978 4.671725 5.706269 6.140360 3.604820 1.212667 8.303094 6.801882 1.418598 2.844074 6.867935 2.449912 2.435821 2.506725 6.803682 8.153418 4.602235 3.361028 0.000000 8.163137 2.673530 3.374020 3.431922 6.830960 6.897565 4.043271 2.364326 9.094600 7.990970 2.407050 2.396520 7.850117 3.737662 1.346502 2.830858 7.622911 9.226665 5.914726 4.589563 1.453223 0.000000 5.919855 9.920804 10.191825 8.995046 2.452026 1.344064 6.027659 7.371662 1.203192 2.867852 6.322615 7.382747 1.540306 5.677128 8.064588 6.424390 2.483695 2.534812 4.114252 4.339285 7.149350 7.992677 0.000000 4.005476 7.118816 6.950414 7.285836 4.945640 5.814665 3.508629 3.222932 7.729851 5.044482 2.454895 4.581733 6.338360 1.389251 5.027487 3.354893 6.953311 7.258156 2.798272 2.410298 3.212756 4.524478 6.637206 0.000000 3.149303 9.397316 9.583051 8.946155 1.349297 2.829044 5.106681 5.724979 3.874264 1.204685 4.903472 6.697247 2.418497 3.751862 7.331389 5.426282 3.630920 3.081376 1.495969 2.468858 5.760368 6.976502 2.881828 4.288105 0.000000 1.750347 9.070157 9.045904 8.999725 3.544388 4.962752 4.770511 4.854358 6.352707 3.091566 4.216012 6.359104 4.890897 2.771656 6.937197 4.987691 5.868299 5.424442 1.398562 2.407207 5.045546 6.437958 5.362628 2.409517 2.552661 0.000000 9.020523 4.230530 2.997509 2.847118 7.710015 6.531131 2.715681 5.531751 8.679931 8.126999 3.714325 1.476858 8.429273 4.866021 2.513880 2.448813 8.536879 9.866261 6.722820 5.472741 4.320237 3.759060 7.868184 5.714285 7.526570 7.354143 0.000000 2.704652 8.475064 8.329551 8.596212 4.692373 5.907998 4.483750 4.288679 7.536479 4.408112 3.725857 5.870872 6.093783 2.402090 6.379143 4.562803 6.922210 6.752247 2.424597 2.782040 4.476133 5.848953 6.505131 1.389994 3.819093 1.393176 6.924776 0.000000 10.207242 1.339372 1.353305 1.351173 8.618399 8.008620 4.779234 4.838036 10.188604 9.641371 4.243173 2.488422 9.419123 5.686951 1.520998 3.798011 9.125646 10.896515 7.835201 6.451972 3.828967 2.474294 9.233284 6.520480 8.757346 8.456946 2.903290 7.883869 0.000000 6.749669 8.950264 8.817781 7.636642 4.016518 1.454893 4.630583 7.338196 2.710346 3.930819 5.684612 6.059454 3.742512 5.386354 7.001069 5.267336 4.380643 4.875349 4.626533 4.372684 6.741195 7.317285 2.386681 6.447999 3.974163 5.825817 6.158755 6.640623 8.029639 0.000000 6.847191 7.818645 7.472121 6.436351 4.579994 2.367698 3.312828 6.608572 4.160711 4.534740 4.692530 4.731453 4.719237 4.641770 5.792502 4.018032 5.254549 5.990011 4.548482 3.954297 5.831592 6.275020 3.620958 5.729760 4.382971 5.649972 4.715105 6.171853 6.793305 1.493922 0.000000 8.064614 7.280846 6.833814 5.635947 5.699818 3.459146 3.505378 6.965225 5.140486 5.853760 5.013330 4.403112 5.791944 5.320520 5.453833 4.085205 6.080865 7.129119 5.670664 4.859781 6.037098 6.169723 4.689342 6.468634 5.627201 6.755982 4.062041 7.113665 6.200521 2.491803 1.329894 0.000000 6.753874 8.466200 9.277581 7.905318 2.574654 2.799620 6.260825 6.054170 3.603076 4.541090 5.712535 6.828156 2.168744 5.401329 7.052151 6.135509 1.090945 3.477721 4.501848 4.224345 6.016496 6.712292 2.708434 6.555789 3.795608 5.841614 7.609594 6.738657 8.102144 4.032863 4.676324 5.353272 0.000000 7.413244 10.196760 11.002570 9.547742 3.324409 3.521569 7.768212 7.742106 3.096927 4.915227 7.403970 8.520306 2.161484 6.945345 8.807945 7.784419 1.091612 2.785532 5.600620 5.659463 7.766100 8.492135 2.725742 7.996065 4.509285 6.866149 9.201853 7.958280 9.828981 4.637215 5.688166 6.428897 1.779901 0.000000 6.464897 9.679291 10.618373 9.391475 2.597658 4.004336 7.508069 6.596045 4.208993 4.641455 6.679559 8.174565 2.154798 6.107760 8.307938 7.357497 1.091529 2.755057 4.775719 4.901007 6.860749 7.744814 3.439176 7.027669 3.927842 5.912851 9.103309 6.937709 9.438359 5.382682 6.157653 6.992931 1.775281 1.777206 0.000000 4.813698 11.833852 12.172403 11.240222 2.776077 3.846230 7.729892 8.305826 2.994196 2.444889 7.676837 9.295911 2.169101 6.611056 9.909854 8.119096 3.481292 1.087610 4.339670 5.279337 8.428137 9.566852 2.781518 7.130537 2.883388 5.096778 9.993176 6.475773 11.243876 4.901488 5.999436 7.228954 4.313414 3.778725 3.756431 0.000000 5.307801 11.542895 12.188413 11.190554 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0.1943699 0.0759475 0.0642358 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= 1.03D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 8.54D-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= 827 827 827 827 827 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2094.12144557849 -2094.12144558 1 2.087094533607e+03 -1.212169685314e+04 4.341023091887e+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 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. 15517 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= 720000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.86% of shell-pairs survive, threshold= 0.20 IRatSp=71. 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= 3.10D+02 6.53D+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= 9.19D+01 1.78D+00. 150 vectors produced by pass 2 Test12= 8.47D-14 1.00D-09 XBig12= 8.80D-01 6.64D-02. 150 vectors produced by pass 3 Test12= 8.47D-14 1.00D-09 XBig12= 5.79D-03 5.40D-03. 150 vectors produced by pass 4 Test12= 8.47D-14 1.00D-09 XBig12= 2.02D-05 4.28D-04. 144 vectors produced by pass 5 Test12= 8.47D-14 1.00D-09 XBig12= 4.11D-08 1.23D-05. 69 vectors produced by pass 6 Test12= 8.47D-14 1.00D-09 XBig12= 6.29D-11 4.80D-07. 3 vectors produced by pass 7 Test12= 8.47D-14 1.00D-09 XBig12= 8.58D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 966 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.906 21.166 274.454 5.239 8.593 229.740 469.322 27.842 410.774 -7.439 23.581 376.630 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT99808.600S 2023-03-27T21:18:01.000 -101.56311 -24.75571 -24.75361 -24.75321 -19.18149 -19.18068 -19.13363 -19.12797 -19.12756 -19.12609 -14.42067 -14.40409 -10.47886 -10.35261 -10.32233 -10.31802 -10.31491 -10.29789 -10.26888 -10.26265 -10.24570 -10.24328 -10.23990 -10.22480 -10.22083 -10.21108 -10.21027 -10.20791 -10.18935 -10.18308 -10.18278 -10.16930 -9.47777 -7.24256 -7.23261 -7.23200 -1.36342 -1.27555 -1.27221 -1.13354 -1.11491 -1.11477 -1.08004 -1.04137 -1.03844 -1.01851 -0.98049 -0.91453 -0.86311 -0.85568 -0.83504 -0.81075 -0.79443 -0.78966 -0.75915 -0.75060 -0.72720 -0.71134 -0.70671 -0.68592 -0.67998 -0.65112 -0.64481 -0.64089 -0.63865 -0.62705 -0.61922 -0.58688 -0.58146 -0.58009 -0.56295 -0.53940 -0.53061 -0.52208 -0.51744 -0.51584 -0.51429 -0.50868 -0.50080 -0.49512 -0.49159 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1.34257 1.34838 1.36272 1.37588 1.38005 1.38596 1.39364 1.40177 1.41145 1.41424 1.41714 1.42396 1.42941 1.44011 1.44147 1.44728 1.45135 1.46615 1.47026 1.47556 1.47726 1.48090 1.48310 1.49147 1.49672 1.50105 1.50321 1.51237 1.51328 1.51851 1.51956 1.52583 1.53170 1.53706 1.54506 1.54655 1.55000 1.56497 1.56808 1.57379 1.57589 1.57809 1.58732 1.59577 1.60699 1.61363 1.61727 1.61953 1.62345 1.63160 1.63873 1.64367 1.64662 1.64834 1.66195 1.66991 1.67291 1.67544 1.68145 1.69454 1.70085 1.70575 1.71218 1.71862 1.72138 1.73317 1.73813 1.74539 1.76066 1.77267 1.77449 1.78296 1.79338 1.79597 1.79986 1.81442 1.82379 1.83105 1.83854 1.84064 1.84660 1.85472 1.86582 1.87012 1.87500 1.88653 1.89731 1.90595 1.91687 1.92347 1.93057 1.93504 1.93695 1.94420 1.95488 1.95638 1.96787 1.97283 1.97964 1.99042 1.99283 2.00019 2.00998 2.01479 2.01518 2.03017 2.03944 2.04937 2.06303 2.07041 2.07974 2.09542 2.09863 2.11017 2.11595 2.12141 2.13570 2.15120 2.15821 2.17234 2.19063 2.19338 2.20243 2.20825 2.22057 2.22844 2.23450 2.25013 2.26918 2.27833 2.28838 2.29958 2.30862 2.31550 2.33049 2.34011 2.34939 2.36569 2.37303 2.40461 2.42725 2.44700 2.45236 2.46279 2.47221 2.47621 2.49354 2.49626 2.51284 2.52552 2.52772 2.53207 2.53728 2.54300 2.54873 2.55848 2.56373 2.56765 2.57907 2.58329 2.59345 2.60940 2.61849 2.63413 2.64716 2.65529 2.66100 2.66289 2.66966 2.67806 2.68605 2.69205 2.70040 2.71754 2.72562 2.72909 2.73168 2.74115 2.75335 2.75745 2.76394 2.77271 2.77471 2.78766 2.79355 2.79574 2.80841 2.81604 2.83238 2.83616 2.84783 2.85082 2.85607 2.86696 2.87004 2.87852 2.88899 2.89676 2.89920 2.91202 2.91903 2.92371 2.93247 2.94268 2.94552 2.95147 2.96996 2.98095 2.98572 3.00066 3.00585 3.02955 3.03650 3.04560 3.05694 3.06284 3.07901 3.08228 3.08600 3.13180 3.14841 3.15537 3.16885 3.19235 3.21526 3.21951 3.22430 3.23354 3.24222 3.26644 3.27749 3.30523 3.31952 3.34841 3.35626 3.36557 3.38592 3.40554 3.42367 3.43205 3.46343 3.47780 3.49457 3.51156 3.52469 3.53541 3.57061 3.58612 3.59177 3.60637 3.62228 3.62751 3.66874 3.67421 3.67863 3.70348 3.70882 3.72306 3.73103 3.73767 3.74637 3.75585 3.77133 3.77572 3.78657 3.80437 3.81831 3.82953 3.83776 3.84652 3.85730 3.86741 3.87432 3.88353 3.91432 3.93404 3.95164 3.96419 4.00792 4.01442 4.05024 4.05823 4.07298 4.08848 4.09806 4.13467 4.14945 4.15295 4.17684 4.18661 4.21672 4.22743 4.28320 4.34808 4.37031 4.63730 4.71606 4.84359 4.87596 4.89629 4.92203 4.98992 5.08178 5.09512 5.10527 5.12695 5.16301 5.16905 5.19524 5.23643 5.26763 5.27701 5.35248 5.38905 5.42120 5.61724 5.69489 5.79820 5.85395 5.87816 5.92072 6.28567 6.31665 6.34595 6.35522 6.37587 6.40633 6.45682 6.69385 6.74686 9.80389 23.48911 23.55721 23.70344 23.73992 23.76558 23.83987 23.85811 23.88219 23.89019 23.89787 23.91882 23.94003 23.95765 23.96074 23.98450 24.03262 24.07560 24.14578 24.16233 24.26744 25.87440 26.21425 26.70344 35.54864 35.56983 49.92005 49.94326 50.01717 50.02908 50.03126 50.04882 66.71595 66.73311 66.80298 215.80031 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 0.518011 -0.125526 -0.068455 -0.071348 0.271757 -0.044502 -0.196748 -0.175077 -0.218388 -0.041717 0.461479 -0.057614 0.026656 -0.908901 0.092549 -0.273658 -0.330737 -0.500025 0.290498 -0.098705 -0.066397 -0.464248 0.039306 0.335170 -1.221645 -0.026534 -0.193631 -0.025555 0.641789 -0.446897 0.157904 -0.320300 0.167381 0.170935 0.167637 0.197225 0.156204 0.169349 0.159076 0.169542 0.132011 0.183414 0.198027 0.195295 0.152122 0.173601 0.193702 0.195540 0.132248 0.128177 -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 0.518011 -0.125526 -0.068455 -0.071348 0.271757 -0.044502 -0.196748 -0.175077 -0.218388 -0.041717 0.461479 -0.057614 0.026656 -0.908901 0.092549 -0.273658 0.175216 0.022753 0.290498 0.060371 -0.066397 -0.294706 0.039306 0.467181 -1.221645 -0.026534 0.383106 0.126567 0.641789 -0.079594 0.353444 -0.059874 0.00000 -1.93845500e+00 -5.04808084e-01 5.36396352e-02 3.42906131e+02 2.11661831e+01 2.74453998e+02 5.23948716e+00 8.59336242e+00 2.29739893e+02 -2.4960 0.0008 0.0011 0.0012 0.9291 2.1315 10.2344 16.0709 22.8157 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 10.1694 16.0677 22.8098 37.7459 43.5404 46.5890 53.0650 64.1786 72.9756 80.3353 87.7950 95.4946 110.7771 116.0353 136.1392 151.4782 154.7062 163.7982 164.5511 179.9326 201.3277 207.0523 211.3350 221.9020 240.4843 256.6972 268.0287 298.3143 305.9053 309.1886 312.7401 347.9006 352.1484 357.5961 358.2248 367.5876 379.5640 414.7133 428.6065 447.1090 447.7157 466.8610 477.2753 490.0559 522.2086 528.9991 537.6549 547.4290 583.1206 620.5308 636.2161 668.2189 683.3921 690.0022 711.1404 720.2027 724.9279 733.1738 761.5030 765.6991 772.4899 787.7774 826.4697 837.0481 854.3707 863.1214 882.6031 891.6324 927.6011 931.9869 950.1155 956.4450 960.9786 969.7525 973.6551 996.4183 1004.1012 1036.2215 1048.1793 1050.1739 1059.7962 1085.2553 1115.4918 1129.0518 1149.7849 1160.7974 1161.7378 1172.3911 1176.7571 1182.7712 1195.2337 1214.6555 1227.8919 1241.0803 1262.8672 1266.0776 1276.4418 1286.3522 1292.9394 1303.5504 1327.9987 1332.3045 1375.8660 1385.0652 1403.6293 1422.6953 1426.0157 1446.2655 1455.7487 1477.7751 1479.8914 1491.0780 1496.8813 1499.2339 1508.1700 1509.4503 1519.3125 1522.3060 1616.4123 1640.0448 1678.8691 1707.5222 1738.3881 1779.1956 1785.2655 1801.3890 3042.7066 3042.7438 3053.1727 3072.5025 3091.3685 3118.0419 3123.5785 3126.4312 3127.3241 3153.1061 3155.5121 3162.2604 3183.8890 3191.3876 3207.1628 3208.3478 3219.7005 3255.8618 6.7051 5.2027 9.0668 4.8681 11.9666 6.0916 5.8349 7.2850 5.7935 3.5462 4.2887 3.7491 2.6265 5.9776 6.0398 6.8671 3.6309 2.5393 2.9553 7.7559 4.8011 6.2406 1.2547 5.1717 2.9979 1.7169 2.1264 5.1952 4.4316 6.8930 5.0942 4.2080 5.9291 3.9723 9.6770 5.1987 5.5659 4.4061 4.4204 2.6549 5.2263 4.6224 6.9186 5.2212 13.8617 9.5194 10.1654 4.3013 4.1827 7.3960 4.1620 1.6559 7.5815 6.7525 5.3945 12.0646 3.6271 4.6585 7.1977 8.3437 6.3904 7.1525 2.9163 2.1978 4.6471 1.6400 4.8088 4.1579 1.6483 2.0063 2.2219 1.5254 1.3519 3.8326 1.3732 2.5676 2.2372 1.4219 2.3799 1.2844 5.7793 4.4762 11.6714 3.4482 1.3214 2.1366 5.3567 2.0403 1.9228 3.5744 2.7406 3.5451 3.6450 3.3445 3.2535 1.1343 3.5889 1.6351 3.2330 2.6532 1.2782 6.9489 4.7306 1.3483 1.2505 1.2196 3.6243 1.9770 1.2263 1.0477 1.6815 1.0464 1.0565 1.0928 2.7596 1.1116 1.0587 1.1146 7.1262 6.2842 9.1882 4.7555 10.9035 11.5320 12.7091 12.3342 1.0508 1.0402 1.0374 1.0375 1.1077 1.1032 1.1034 1.1019 1.0611 1.1004 1.1015 1.0911 1.1043 1.0897 1.0936 1.0943 1.1138 1.0934 0.0004 0.0008 0.0028 0.0041 0.0134 0.0078 0.0097 0.0177 0.0182 0.0135 0.0195 0.0201 0.0190 0.0474 0.0660 0.0928 0.0512 0.0401 0.0471 0.1479 0.1147 0.1576 0.0330 0.1500 0.1021 0.0667 0.0900 0.2724 0.2443 0.3882 0.2936 0.3001 0.4332 0.2993 0.7316 0.4139 0.4725 0.4465 0.4784 0.3127 0.6172 0.5936 0.9285 0.7388 2.2272 1.5695 1.7313 0.7595 0.8380 1.6779 0.9926 0.4356 2.0861 1.8942 1.6074 3.6870 1.1231 1.4754 2.4592 2.8822 2.2468 2.6152 1.1736 0.9073 1.9986 0.7198 2.2071 1.9476 0.8356 1.0268 1.1818 0.8222 0.7356 2.1236 0.7670 1.5020 1.3290 0.8995 1.5406 0.8346 3.8245 3.1061 8.5567 2.5898 1.0292 1.6962 4.2596 1.6523 1.5688 2.9461 2.3068 3.0817 3.2379 3.0352 3.0571 1.0712 3.4452 1.5941 3.1843 2.6563 1.3281 7.2673 5.2761 1.5239 1.4516 1.4544 4.3424 2.4364 1.5312 1.3480 2.1697 1.3707 1.3948 1.4472 3.6982 1.4923 1.4399 1.5218 10.9701 9.9589 15.2586 8.1692 19.4137 21.5080 23.8656 23.5818 5.7320 5.6740 5.6976 5.7708 6.2368 6.3193 6.3427 6.3458 6.1142 6.4459 6.4619 6.4287 6.5959 6.5390 6.6272 6.6365 6.8026 6.8292 0.2381 0.1667 0.1080 0.4811 0.3026 0.0769 0.2307 0.4580 1.6011 0.9550 1.0633 0.7513 3.2225 4.6118 1.3314 0.5913 2.1338 0.6228 0.2503 2.1056 2.2918 2.7893 0.7285 2.0895 1.7852 0.2377 2.8025 0.2332 8.3071 0.6390 1.2139 5.7382 5.6508 9.9697 0.3652 5.9807 1.6460 3.6206 12.2463 4.2907 36.6375 2.5577 14.6575 4.8941 0.8968 2.0065 2.1156 8.9787 7.3413 16.4935 5.9601 8.3960 7.1140 4.8265 1.9257 19.3857 2.9005 2.1267 5.1437 12.6101 20.0536 6.5312 7.4577 17.9476 10.0313 36.0572 3.1900 3.8753 3.1434 18.7939 3.9228 2.8477 58.1931 13.7482 1.5849 29.0409 36.6264 19.9428 101.4467 28.7080 113.9140 72.1072 246.3875 124.6052 3.3808 138.2395 145.8923 43.9876 3.7336 89.6888 420.2563 90.4957 7.0965 123.3648 177.9705 6.9027 197.7916 50.1051 90.8201 66.4094 0.9895 133.9206 342.2833 6.7915 13.5003 25.4520 35.3001 57.6942 7.6517 6.7402 75.1843 1.7791 4.2283 7.5439 74.3777 65.5968 11.3415 46.3031 4.2552 5.6578 15.5074 23.1973 727.9164 173.8935 201.9987 350.9549 10.2589 12.0788 17.5153 23.9770 10.9794 2.7598 13.8909 19.2603 9.4364 7.2805 3.2882 0.8983 0.3476 2.0464 0.3658 2.9337 9.8047 10.2282 -0.00 0.01 0.07 -0.08 0.14 -0.04 -0.00 -0.03 -0.06 -0.02 0.04 0.12 -0.03 -0.04 -0.03 0.05 -0.05 -0.08 0.06 -0.12 0.11 -0.12 0.20 -0.09 0.09 0.03 -0.08 -0.02 0.01 -0.01 -0.02 0.03 0.02 0.02 -0.04 0.06 0.00 -0.03 -0.04 -0.02 0.02 0.03 -0.03 0.05 0.01 0.02 -0.05 0.07 -0.00 -0.07 -0.07 -0.01 0.02 -0.01 -0.02 -0.00 0.01 -0.02 0.00 0.00 -0.08 0.13 -0.04 -0.08 0.13 -0.04 0.05 -0.01 -0.07 -0.01 0.03 0.06 -0.02 -0.01 -0.01 -0.01 0.01 0.05 0.08 -0.15 0.12 -0.00 0.03 0.08 -0.03 0.05 0.01 0.09 -0.04 -0.10 0.05 -0.12 -0.06 0.11 -0.20 -0.09 0.01 -0.10 -0.09 0.02 -0.06 -0.08 -0.03 -0.08 -0.05 -0.01 0.05 0.00 -0.04 0.00 0.01 0.02 0.03 -0.03 -0.03 -0.01 -0.03 -0.12 0.20 -0.08 0.00 0.05 0.09 0.07 -0.22 0.09 0.08 -0.18 0.12 0.13 -0.12 0.20 0.01 0.04 0.11 0.17 -0.05 -0.13 0.08 0.04 -0.10 -0.03 -0.11 -0.02 0.08 -0.25 -0.06 0.19 -0.21 -0.13 -0.02 0.03 0.04 -0.07 0.05 -0.09 -0.00 0.06 -0.10 -0.07 0.03 -0.07 0.08 0.01 -0.04 0.02 -0.02 0.04 0.02 -0.00 0.02 -0.01 -0.06 0.05 0.03 -0.01 -0.04 -0.04 -0.01 -0.10 0.00 -0.03 0.03 0.00 -0.00 -0.02 0.10 0.03 -0.06 -0.00 -0.02 0.04 -0.02 0.00 -0.03 0.01 -0.01 0.01 0.18 0.05 -0.02 0.11 0.04 -0.16 0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.01 -0.04 0.03 -0.02 -0.02 -0.01 0.04 -0.00 -0.03 -0.01 0.00 0.09 0.01 0.00 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/butafenacil/gaussian/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction butafenacil CONF573 gas 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 3599.5225563774 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 -0.0647743050 0.000000 10.807648 0.000000 10.780267 2.167671 0.000000 10.736206 2.168191 2.179559 0.000000 4.213232 9.129600 9.593002 8.724227 0.000000 5.865632 8.775181 8.918888 7.768251 2.608049 0.000000 6.370305 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7.666078 1.773217 0.000000 6.030472 7.646374 7.195515 6.454168 4.360402 2.666638 2.516728 6.021652 4.613707 4.101247 3.997581 4.319168 4.806578 3.798417 5.450829 3.369259 5.502167 6.032673 3.811777 3.234268 5.266216 5.860156 3.921423 4.770084 3.912445 4.773449 4.454502 5.196266 6.601109 2.202547 1.086314 2.095019 4.966792 6.099510 6.290915 5.933955 6.746340 6.597969 2.860050 6.872620 5.486661 5.498121 3.899322 4.455965 6.142305 3.108894 2.592281 0.000000 8.343116 6.633290 5.949909 4.926928 6.334884 4.329602 2.974627 6.739264 6.154106 6.469427 4.677928 3.658348 6.614131 5.192509 4.798673 3.538517 6.890431 7.981614 5.965462 5.018149 5.698394 5.679674 5.620475 6.277668 6.174074 6.925892 3.088212 7.072277 5.459742 3.476769 2.101545 1.083413 6.098291 7.325710 7.731359 8.056246 8.706560 8.385022 4.437209 6.630064 6.709991 4.061014 2.708675 2.647092 8.002321 3.737678 4.110972 2.425782 0.000000 8.928769 7.686571 7.357142 5.913892 6.209798 3.806995 4.546033 7.724595 5.160805 6.494737 5.908781 5.168464 6.072862 6.266617 6.093776 5.017588 6.199855 7.388775 6.507243 5.720293 6.813033 6.833297 4.884136 7.468527 6.299365 7.669610 4.736537 8.102705 6.667962 2.753344 2.115584 1.086072 5.467811 6.375061 7.168568 7.572934 8.211563 7.563191 4.905891 7.682078 8.068631 5.690913 4.527485 4.043008 9.099048 2.462981 3.496712 3.074785 1.852781 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:3.8013,3.4544,-.8425;-5.9936,-.254,1.8246;-6.3527,-.1269,-.3093;-5.4035,-1.8965,.5381;3.116,-.1495,1.2295;2.3246,-2.1853,-.1956;-1.4847,.0708,-1.9337;-1.8413,2.315,2.0471;4.3356,-3.2089,-.1137;4.0278,.2664,-.8029;-1.6489,1.1979,.0496;-3.4135,-.1939,-.7251;3.877,-1.3813,1.4186;-.3275,1.7446,-.1547;-4.1064,.0919,.4357;-2.1296,.3389,-.9425;3.2985,-1.979,2.7042;5.3718,-1.1052,1.543;2.067,1.4527,-.1105;.7803,.9591,.1167;-2.3308,1.5514,1.2422;-3.6295,.9158,1.388;3.5756,-2.3565,.265;-.1769,3.0471,-.6139;3.2037,.4928,.0462;2.2154,2.7612,-.5813;-3.9237,-1.1112,-1.7641;1.0989,3.5608,-.8158;-5.472,-.55,.627;1.9186,-3.0095,-1.3238;.5771,-2.5163,-1.7586;-.4982,-3.2921,-1.8607;2.2239,-2.137,2.6017;3.7839,-2.9324,2.9211;3.4768,-1.2927,3.534;5.7711,-.6864,.6221;5.5358,-.4037,2.3636;5.8943,-2.0376,1.759;.662,-.055,.4747;-4.1861,1.13,2.2858;-1.0496,3.6586,-.8059;-4.956,-.8692,-2.0028;-3.3063,-.975,-2.6458;-3.8541,-2.1447,-1.4253;1.2341,4.5779,-1.159;1.9023,-4.0574,-1.0158;2.6697,-2.8923,-2.1103;.5101,-1.4618,-2.0108;-1.44,-2.8902,-2.2147;-.4698,-4.3487,-1.6112; 0.1943699 0.0759475 0.0642358 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= 1.03D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 8.54D-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= 827 827 827 827 827 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2094.12144557835 -2094.12144557838 -0.000000000025 -2094.12144558 2 2.087094533504e+03 -1.212169685446e+04 4.341023093306e+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. 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0.70934 0.71096 0.71883 0.72206 0.72443 0.72785 0.73085 0.73834 0.74123 0.74487 0.75043 0.75851 0.76485 0.76581 0.76950 0.77501 0.77854 0.78382 0.78690 0.79376 0.79841 0.80332 0.81954 0.82119 0.83460 0.83775 0.84008 0.84853 0.85585 0.86054 0.87074 0.87362 0.88128 0.88304 0.88462 0.89105 0.89552 0.89990 0.90044 0.91270 0.92279 0.92576 0.93566 0.94231 0.95238 0.95568 0.96221 0.96603 0.97415 0.97908 0.99016 0.99377 1.00194 1.01741 1.02082 1.02129 1.02537 1.03162 1.04376 1.05193 1.06112 1.06515 1.06937 1.08659 1.09570 1.09960 1.10654 1.11896 1.12219 1.14133 1.14641 1.14950 1.15462 1.16939 1.17786 1.18883 1.19283 1.20286 1.20777 1.21113 1.21735 1.22297 1.22713 1.23459 1.23702 1.24776 1.25102 1.25999 1.26360 1.27688 1.27782 1.28096 1.29017 1.29519 1.29908 1.31235 1.31516 1.32413 1.32887 1.33992 1.34257 1.34838 1.36272 1.37588 1.38005 1.38596 1.39364 1.40177 1.41145 1.41424 1.41714 1.42396 1.42941 1.44011 1.44147 1.44728 1.45135 1.46615 1.47026 1.47556 1.47726 1.48090 1.48310 1.49147 1.49672 1.50105 1.50321 1.51237 1.51328 1.51851 1.51956 1.52583 1.53170 1.53706 1.54506 1.54655 1.55000 1.56497 1.56808 1.57379 1.57589 1.57809 1.58732 1.59577 1.60699 1.61363 1.61727 1.61953 1.62345 1.63160 1.63873 1.64367 1.64662 1.64834 1.66195 1.66991 1.67291 1.67544 1.68145 1.69454 1.70085 1.70575 1.71218 1.71862 1.72138 1.73317 1.73813 1.74539 1.76066 1.77267 1.77449 1.78296 1.79338 1.79597 1.79986 1.81442 1.82379 1.83105 1.83854 1.84064 1.84660 1.85472 1.86582 1.87012 1.87500 1.88653 1.89731 1.90595 1.91687 1.92347 1.93057 1.93504 1.93695 1.94420 1.95488 1.95638 1.96787 1.97283 1.97964 1.99042 1.99283 2.00019 2.00998 2.01479 2.01518 2.03017 2.03944 2.04937 2.06303 2.07041 2.07974 2.09542 2.09863 2.11017 2.11595 2.12141 2.13570 2.15120 2.15821 2.17234 2.19063 2.19338 2.20243 2.20825 2.22057 2.22844 2.23450 2.25013 2.26918 2.27833 2.28838 2.29958 2.30862 2.31550 2.33049 2.34011 2.34939 2.36569 2.37303 2.40461 2.42725 2.44700 2.45236 2.46279 2.47221 2.47621 2.49354 2.49626 2.51284 2.52552 2.52772 2.53207 2.53728 2.54300 2.54873 2.55848 2.56373 2.56765 2.57907 2.58329 2.59345 2.60940 2.61849 2.63413 2.64716 2.65529 2.66100 2.66289 2.66966 2.67806 2.68605 2.69205 2.70040 2.71754 2.72562 2.72909 2.73168 2.74115 2.75335 2.75745 2.76394 2.77271 2.77471 2.78766 2.79355 2.79574 2.80841 2.81604 2.83238 2.83616 2.84783 2.85082 2.85607 2.86696 2.87004 2.87852 2.88899 2.89676 2.89920 2.91202 2.91903 2.92371 2.93247 2.94268 2.94552 2.95147 2.96996 2.98095 2.98572 3.00066 3.00585 3.02955 3.03650 3.04560 3.05694 3.06284 3.07901 3.08228 3.08600 3.13180 3.14841 3.15537 3.16885 3.19235 3.21526 3.21951 3.22430 3.23354 3.24222 3.26644 3.27749 3.30523 3.31952 3.34841 3.35626 3.36557 3.38592 3.40554 3.42367 3.43205 3.46343 3.47780 3.49457 3.51156 3.52469 3.53541 3.57061 3.58612 3.59177 3.60637 3.62228 3.62751 3.66874 3.67421 3.67863 3.70348 3.70882 3.72306 3.73103 3.73767 3.74637 3.75585 3.77133 3.77572 3.78657 3.80437 3.81831 3.82953 3.83776 3.84652 3.85730 3.86741 3.87432 3.88353 3.91432 3.93404 3.95164 3.96419 4.00792 4.01442 4.05024 4.05823 4.07298 4.08848 4.09806 4.13467 4.14945 4.15295 4.17684 4.18661 4.21672 4.22743 4.28320 4.34808 4.37031 4.63730 4.71606 4.84359 4.87596 4.89629 4.92203 4.98992 5.08178 5.09512 5.10527 5.12695 5.16301 5.16905 5.19524 5.23643 5.26763 5.27701 5.35248 5.38905 5.42120 5.61724 5.69489 5.79820 5.85395 5.87816 5.92072 6.28567 6.31665 6.34595 6.35522 6.37587 6.40633 6.45682 6.69385 6.74686 9.80389 23.48911 23.55721 23.70344 23.73992 23.76558 23.83987 23.85811 23.88219 23.89019 23.89787 23.91882 23.94003 23.95765 23.96074 23.98450 24.03262 24.07560 24.14578 24.16233 24.26744 25.87440 26.21425 26.70344 35.54864 35.56983 49.92005 49.94326 50.01717 50.02908 50.03126 50.04882 66.71595 66.73311 66.80298 215.80031 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 0.518011 -0.125526 -0.068455 -0.071348 0.271757 -0.044502 -0.196748 -0.175077 -0.218388 -0.041717 0.461479 -0.057614 0.026656 -0.908901 0.092549 -0.273658 -0.330737 -0.500025 0.290498 -0.098705 -0.066397 -0.464248 0.039306 0.335170 -1.221645 -0.026534 -0.193631 -0.025556 0.641789 -0.446897 0.157904 -0.320300 0.167381 0.170935 0.167637 0.197225 0.156204 0.169349 0.159076 0.169542 0.132011 0.183414 0.198027 0.195295 0.152122 0.173601 0.193702 0.195540 0.132248 0.128177 -0.00000 -4.9271 -1.2831 0.1363 5.0932 -199.5185 -189.3337 -194.7374 4.6250 17.5946 -7.4899 -4.9887 5.1961 -0.2075 4.6250 17.5946 -7.4899 -130.2767 1.5275 18.8916 -57.5472 22.8161 33.8507 -14.1677 -36.9585 -28.3962 -14.1688 -13992.8786 -4816.6390 -1999.6695 209.6131 280.8739 195.0356 -113.5046 -11.9410 -54.0259 -3278.6884 -2458.6405 -1174.5005 -12.8794 48.6062 1.0560 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-03-27T00:00:00.000 0 Wavefunction butafenacil CONF573 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2094.1214456 RMSD=3.920e-09 Dipole=-1.8965329,0.6465984,-0.0196789 Quadrupole=-2.1177726,6.3642956,-4.246523,1.1113081,-13.7341161,-2.6322697 PG=C01 [X(C20H18Cl1F3N2O6)] 0 3.5933238875 -3.9143382044 0.0444628029 0 -5.7472812976 1.1060412558 -2.0421954088 0 -6.2678989627 0.4402280345 -0.0460875083 0 -5.1575428991 2.2945430572 -0.3273413014 0 3.2729187056 0.1539015585 -1.0034338578 0 2.5001445307 1.7881514757 0.8764513074 0 -1.5511484839 -0.5544091381 1.7255518987 0 -1.7471754486 -1.6176460991 -2.7288330898 0 4.5681763162 2.6404287725 1.1854962099 0 4.0081686486 -0.8587624647 0.8856949712 0 -1.6359318054 -1.0938151059 -0.4954015525 0 -3.3679304768 0.1699041329 0.5314668353 0 4.1163464924 1.3298165648 -0.8086762355 0 -0.3672458232 -1.7740612895 -0.3759118859 0 -3.9898805384 0.2586050045 -0.6991891462 0 -2.1366536328 -0.4976684831 0.6652409663 0 3.6691110281 2.2918749857 -1.9127408611 0 5.5975531619 0.9842551607 -0.9220243587 0 2.0370700036 -1.6638878656 -0.2087524052 0 0.8014095845 -1.0311536026 -0.3628290904 0 -2.2486390918 -1.0624055154 -1.7744725838 0 -3.4938187121 -0.3141036923 -1.8122905898 0 3.7892646904 1.9807675005 0.5484610869 0 -0.3269072915 -3.159464244 -0.2807881086 0 3.2363215689 -0.786380851 -0.0364112092 0 2.0739880519 -3.058046911 -0.1041902746 0 -3.8980429262 0.8117323179 1.7513631984 0 0.8984565839 -3.8038786178 -0.1571047624 0 -5.2979742736 1.0301925681 -0.7827165842 0 2.0618406772 2.3087728774 2.1623579192 0 0.6656960726 1.82071289 2.3730256076 0 -0.3669917453 2.6203116723 2.6236582814 0 2.6010167431 2.4979314994 -1.8298205259 0 4.2239323954 3.2287951881 -1.8354764532 0 3.8670035715 1.8412239764 -2.8870032016 0 5.9034704889 0.3052210379 -0.1294192248 0 5.77962818 0.5175621628 -1.8923083603 0 6.1881013554 1.8979390358 -0.8475117373 0 0.7690910059 0.0477311834 -0.4373408487 0 -3.9949946031 -0.2373782347 -2.7634248254 0 -1.2455561215 -3.7319172125 -0.3100644808 0 -4.9573492814 0.5938909185 1.8587727929 0 -3.3555399692 0.3980361834 2.5950906887 0 -3.7436024845 1.8898381835 1.7107571345 0 0.9486336628 -4.8829679994 -0.0966275299 0 2.1293349955 3.398969526 2.1505984461 0 2.7454275075 1.9286292393 2.927018021 0 0.5188725192 0.7454395071 2.3249917824 0 -1.3539586432 2.2111203452 2.8032195861 0 -0.2587597055 3.6998573725 2.6728467106 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 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:3.5933,-3.9143,.0445;-5.7473,1.106,-2.0422;-6.2679,.4402,-.0461;-5.1575,2.2945,-.3273;3.2729,.1539,-1.0034;2.5001,1.7882,.8765;-1.5511,-.5544,1.7256;-1.7472,-1.6176,-2.7288;4.5682,2.6404,1.1855;4.0082,-.8588,.8857;-1.6359,-1.0938,-.4954;-3.3679,.1699,.5315;4.1163,1.3298,-.8087;-.3672,-1.7741,-.3759;-3.9899,.2586,-.6992;-2.1367,-.4977,.6652;3.6691,2.2919,-1.9127;5.5976,.9843,-.922;2.0371,-1.6639,-.2088;.8014,-1.0312,-.3628;-2.2486,-1.0624,-1.7745;-3.4938,-.3141,-1.8123;3.7893,1.9808,.5485;-.3269,-3.1595,-.2808;3.2363,-.7864,-.0364;2.074,-3.058,-.1042;-3.898,.8117,1.7514;.8985,-3.8039,-.1571;-5.298,1.0302,-.7827;2.0618,2.3088,2.1624;.6657,1.8207,2.373;-.367,2.6203,2.6237;2.601,2.4979,-1.8298;4.2239,3.2288,-1.8355;3.867,1.8412,-2.887;5.9035,.3052,-.1294;5.7796,.5176,-1.8923;6.1881,1.8979,-.8475;.7691,.0477,-.4373;-3.995,-.2374,-2.7634;-1.2456,-3.7319,-.3101;-4.9573,.5939,1.8588;-3.3555,.398,2.5951;-3.7436,1.8898,1.7108;.9486,-4.883,-.0966;2.1293,3.399,2.1506;2.7454,1.9286,2.927;.5189,.7454,2.325;-1.354,2.2111,2.8032;-.2588,3.6999,2.6728; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/butafenacil/gaussian/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF573 gas 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 3599.5225563774 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 -0.0647743050 0.000000 10.807648 0.000000 10.780267 2.167671 0.000000 10.736206 2.168191 2.179559 0.000000 4.213232 9.129600 9.593002 8.724227 0.000000 5.865632 8.775181 8.918888 7.768251 2.608049 0.000000 6.370305 5.878822 5.135732 5.033585 5.587548 4.756210 0.000000 6.441032 4.887821 5.645256 5.718653 5.596135 6.529721 4.583715 0.000000 6.724378 10.917005 11.125566 9.848753 3.556954 2.258017 6.924217 8.563693 0.000000 3.196296 10.373129 10.399671 9.768575 2.266029 3.046371 5.630630 6.838472 3.556379 0.000000 5.965896 4.912752 4.900030 4.889883 5.090354 5.224446 2.287090 2.296735 7.433771 5.815372 0.000000 8.085621 3.627864 2.969253 2.907637 6.815941 6.096888 2.291542 4.056074 8.337448 7.455902 2.377239 0.000000 5.338779 9.942977 10.450142 9.336349 1.460163 2.379461 6.487921 6.837794 2.428699 2.769923 6.249867 7.691280 0.000000 4.521461 6.325842 6.311067 6.285129 4.166728 4.741276 2.702837 2.732199 6.803243 4.644747 1.444499 3.688692 5.470278 0.000000 8.687431 2.368601 2.376741 2.376289 7.269923 6.851466 3.533805 3.559424 9.081050 8.229773 2.722434 1.381739 8.177432 4.166500 0.000000 6.700122 4.789439 4.295675 4.231718 5.698464 5.173923 1.212557 3.595244 7.421123 6.159369 1.397571 1.406980 6.679232 2.417433 2.422410 0.000000 6.507955 9.491649 10.278967 8.967905 2.356849 3.065911 6.970625 6.729526 3.244824 4.227614 6.450987 7.745764 1.531187 5.931767 8.016673 6.937899 0.000000 5.380265 11.400653 11.910171 10.850926 2.469826 3.670791 7.776958 7.998718 2.871266 3.031618 7.538149 9.118975 1.525200 6.594344 9.617438 8.033272 2.531853 0.000000 2.747830 8.463459 8.568913 8.212533 2.337349 3.648106 4.224664 4.546808 5.184358 2.394007 3.728015 5.755410 3.693990 2.412637 6.345127 4.420848 4.605995 4.494270 0.000000 4.034033 7.090361 7.227753 6.824268 2.814798 3.517101 3.181690 3.526646 5.483280 3.445553 2.441748 4.430090 4.094114 1.384860 4.973236 3.158124 4.654939 5.232358 1.396764 0.000000 6.750598 4.124844 4.625978 4.671725 5.706269 6.140360 3.604820 1.212667 8.303094 6.801882 1.418598 2.844074 6.867935 2.449912 2.435821 2.506725 6.803682 8.153418 4.602235 3.361028 0.000000 8.163137 2.673530 3.374020 3.431922 6.830960 6.897565 4.043271 2.364326 9.094600 7.990970 2.407050 2.396520 7.850117 3.737662 1.346502 2.830858 7.622911 9.226665 5.914726 4.589563 1.453223 0.000000 5.919855 9.920804 10.191825 8.995046 2.452026 1.344064 6.027659 7.371662 1.203192 2.867852 6.322615 7.382747 1.540306 5.677128 8.064588 6.424390 2.483695 2.534812 4.114252 4.339285 7.149350 7.992677 0.000000 4.005476 7.118816 6.950414 7.285836 4.945640 5.814665 3.508629 3.222932 7.729851 5.044482 2.454895 4.581733 6.338360 1.389251 5.027487 3.354893 6.953311 7.258156 2.798272 2.410298 3.212756 4.524478 6.637206 0.000000 3.149303 9.397316 9.583051 8.946155 1.349297 2.829044 5.106681 5.724979 3.874264 1.204685 4.903472 6.697247 2.418497 3.751862 7.331389 5.426282 3.630920 3.081376 1.495969 2.468858 5.760368 6.976502 2.881828 4.288105 0.000000 1.750347 9.070157 9.045904 8.999725 3.544388 4.962752 4.770511 4.854358 6.352707 3.091566 4.216012 6.359104 4.890897 2.771656 6.937197 4.987691 5.868299 5.424442 1.398562 2.407207 5.045546 6.437958 5.362628 2.409517 2.552661 0.000000 9.020523 4.230530 2.997509 2.847118 7.710015 6.531131 2.715681 5.531751 8.679931 8.126999 3.714325 1.476858 8.429273 4.866021 2.513880 2.448813 8.536879 9.866261 6.722820 5.472741 4.320237 3.759060 7.868184 5.714285 7.526570 7.354143 0.000000 2.704652 8.475064 8.329551 8.596212 4.692373 5.907998 4.483750 4.288679 7.536479 4.408112 3.725857 5.870872 6.093783 2.402090 6.379143 4.562803 6.922210 6.752247 2.424597 2.782040 4.476133 5.848953 6.505131 1.389994 3.819093 1.393176 6.924776 0.000000 10.207242 1.339372 1.353305 1.351173 8.618399 8.008620 4.779234 4.838036 10.188604 9.641371 4.243173 2.488422 9.419123 5.686951 1.520998 3.798011 9.125646 10.896515 7.835201 6.451972 3.828967 2.474294 9.233284 6.520480 8.757346 8.456946 2.903290 7.883869 0.000000 6.749669 8.950264 8.817781 7.636642 4.016518 1.454893 4.630583 7.338196 2.710346 3.930819 5.684612 6.059454 3.742512 5.386354 7.001069 5.267336 4.380643 4.875349 4.626533 4.372684 6.741195 7.317285 2.386681 6.447999 3.974163 5.825817 6.158755 6.640623 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6.945345 8.807945 7.784419 1.091612 2.785532 5.600620 5.659463 7.766100 8.492135 2.725742 7.996065 4.509285 6.866149 9.201853 7.958280 9.828981 4.637215 5.688166 6.428897 1.779901 0.000000 6.464897 9.679291 10.618373 9.391475 2.597658 4.004336 7.508069 6.596045 4.208993 4.641455 6.679559 8.174565 2.154798 6.107760 8.307938 7.357497 1.091529 2.755057 4.775719 4.901007 6.860749 7.744814 3.439176 7.027669 3.927842 5.912851 9.103309 6.937709 9.438359 5.382682 6.157653 6.992931 1.775281 1.777206 0.000000 4.813698 11.833852 12.172403 11.240222 2.776077 3.846230 7.729892 8.305826 2.994196 2.444889 7.676837 9.295911 2.169101 6.611056 9.909854 8.119096 3.481292 1.087610 4.339670 5.279337 8.428137 9.566852 2.781518 7.130537 2.883388 5.096778 9.993176 6.475773 11.243876 4.901488 5.999436 7.228954 4.313414 3.778725 3.756431 0.000000 5.307801 11.542895 12.188413 11.190554 2.684388 4.476097 8.244897 7.868396 3.930275 3.570664 7.716114 9.469603 2.144883 6.733131 9.845501 8.380887 2.757333 1.091973 4.647561 5.433276 8.183108 9.311009 3.472733 7.308030 3.407790 5.451066 10.345057 6.746230 11.144831 5.785387 6.785542 7.911792 3.745576 3.126372 2.529749 1.779945 0.000000 6.427368 12.021137 12.566588 11.364485 3.400628 4.072484 8.516493 8.880728 2.703437 3.918611 8.383917 9.808437 2.148590 7.528517 10.310225 8.793685 2.763189 1.090467 5.506876 6.150687 8.988965 9.978152 2.776692 8.267033 4.071420 6.483845 10.472072 7.808183 11.518989 5.123878 6.393339 7.452522 3.767240 2.570061 3.090346 1.770148 1.778733 0.000000 4.889419 6.794018 7.058779 6.339184 2.569219 2.784180 3.228651 3.788933 4.877369 3.614385 2.662824 4.250701 3.603575 2.148014 4.770832 3.155392 3.952607 4.942271 2.142350 1.081938 3.482387 4.493752 3.718855 3.392908 2.635093 3.385204 5.211167 3.863957 6.155794 3.679938 3.324502 4.156750 3.361314 4.899988 4.337571 5.150046 5.238621 5.740835 0.000000 8.887454 2.322812 3.606822 3.700898 7.488206 7.716107 5.120918 2.637997 9.859191 8.817756 3.382690 3.378668 8.489464 4.606753 2.122992 3.908572 8.115374 9.843786 6.704259 5.422032 2.169897 1.077831 8.745482 5.306311 7.747899 7.201406 4.636091 6.592321 2.688438 8.211667 7.234701 7.095735 7.201451 8.968066 8.133073 10.257291 9.842359 10.579496 5.309281 0.000000 4.855278 6.831665 6.534555 7.184856 5.999747 6.775637 3.785984 3.251493 8.754598 6.106266 2.673261 4.520714 7.390518 2.146850 4.858704 3.493657 7.937795 8.333362 3.881062 3.389244 3.205770 4.358075 7.662979 1.082809 5.370130 3.393502 5.650657 2.150666 6.270820 7.317218 6.456281 7.051909 7.477753 8.982967 7.989918 8.212168 8.361506 9.340417 4.284944 5.078404 0.000000 9.835134 4.012959 2.317250 2.776939 8.724857 7.616129 3.597019 6.020153 9.766128 9.134418 4.407074 2.113707 9.486244 5.627616 2.755283 3.251514 9.566780 10.922050 7.635059 6.382757 4.825029 4.055007 8.952296 6.332961 8.522506 8.162694 1.086794 7.595696 2.698861 7.232013 5.778251 5.075708 8.623224 10.241393 10.096902 11.045073 11.373615 11.543205 6.193751 4.793938 6.098679 0.000000 8.566737 5.265560 3.931849 3.922316 7.546221 6.259008 2.217900 5.915571 8.354673 7.663275 3.838465 2.076232 8.263349 4.740756 3.357694 2.451997 8.558790 9.636993 6.418201 5.298311 4.738270 4.466685 7.598813 5.486265 7.195852 6.979284 1.085048 6.582337 3.947436 5.760745 4.271260 3.724345 7.711677 9.224507 9.181573 9.651987 10.178523 10.255843 5.131368 5.433815 5.472520 1.773786 0.000000 9.502394 4.325936 3.399992 2.513336 7.720873 6.300062 3.283507 5.999844 8.362114 8.265923 4.267505 2.118969 8.272845 5.401679 2.920516 3.061956 8.260732 9.747246 7.051926 5.786976 4.805984 4.163126 7.622551 6.413697 7.676854 7.849838 1.089868 7.579976 3.061450 5.838032 4.459293 3.573301 7.291067 8.823276 8.891743 9.948029 10.274101 10.255903 5.326545 4.960499 6.475190 1.781732 1.777108 0.000000 2.820024 9.191776 8.967570 9.426308 5.620912 6.917941 5.320307 4.985802 8.446682 5.149752 4.603985 6.675234 7.010001 3.387453 7.154563 5.415745 7.885280 7.531138 3.399962 3.863808 5.256845 6.599500 7.456285 2.152065 4.692459 2.144019 7.702919 1.081947 8.628806 7.619933 7.149726 8.088883 7.759640 8.919186 7.843331 7.174175 7.465166 8.602125 4.945717 7.289223 2.486954 8.288559 7.325317 8.435320 0.000000 7.750067 9.212932 9.170230 7.775509 4.667566 2.087028 5.418102 8.000164 2.730339 4.822684 6.431459 6.577870 4.121519 6.275063 7.444997 5.965629 4.484116 5.224978 5.586374 5.263715 7.380834 7.817369 2.708045 7.413354 4.850318 6.839605 6.571337 7.663001 8.329488 1.092347 2.163933 2.657394 4.108295 4.506117 5.551891 5.386451 6.162162 5.264536 4.447302 8.653211 8.264036 7.627236 6.267936 6.079665 8.662250 0.000000 6.570260 9.873998 9.607016 8.554630 4.344693 2.069957 5.105836 8.046627 2.619536 3.678460 6.328067 6.797420 4.024103 5.857303 7.829606 5.902311 4.940486 4.882785 4.820893 4.833489 7.482714 8.149791 2.598047 6.754107 4.048971 5.874180 6.838518 6.766444 8.903125 1.093849 2.154956 3.202750 4.792961 5.153422 5.921859 4.685136 5.867145 5.108818 4.331581 9.083282 7.645158 7.890212 6.298785 6.602144 7.666078 1.773217 0.000000 6.030472 7.646374 7.195515 6.454168 4.360402 2.666638 2.516728 6.021652 4.613707 4.101247 3.997581 4.319168 4.806578 3.798417 5.450829 3.369259 5.502167 6.032673 3.811777 3.234268 5.266216 5.860156 3.921423 4.770084 3.912445 4.773449 4.454502 5.196266 6.601109 2.202547 1.086314 2.095019 4.966792 6.099510 6.290915 5.933955 6.746340 6.597969 2.860050 6.872620 5.486661 5.498121 3.899322 4.455965 6.142305 3.108894 2.592281 0.000000 8.343116 6.633290 5.949909 4.926928 6.334884 4.329602 2.974627 6.739264 6.154106 6.469427 4.677928 3.658348 6.614131 5.192509 4.798673 3.538517 6.890431 7.981614 5.965462 5.018149 5.698394 5.679674 5.620475 6.277668 6.174074 6.925892 3.088212 7.072277 5.459742 3.476769 2.101545 1.083413 6.098291 7.325710 7.731359 8.056246 8.706560 8.385022 4.437209 6.630064 6.709991 4.061014 2.708675 2.647092 8.002321 3.737678 4.110972 2.425782 0.000000 8.928769 7.686571 7.357142 5.913892 6.209798 3.806995 4.546033 7.724595 5.160805 6.494737 5.908781 5.168464 6.072862 6.266617 6.093776 5.017588 6.199855 7.388775 6.507243 5.720293 6.813033 6.833297 4.884136 7.468527 6.299365 7.669610 4.736537 8.102705 6.667962 2.753344 2.115584 1.086072 5.467811 6.375061 7.168568 7.572934 8.211563 7.563191 4.905891 7.682078 8.068631 5.690913 4.527485 4.043008 9.099048 2.462981 3.496712 3.074785 1.852781 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:3.8013,3.4544,-.8425;-5.9936,-.254,1.8246;-6.3527,-.1269,-.3093;-5.4035,-1.8965,.5381;3.116,-.1495,1.2295;2.3246,-2.1853,-.1956;-1.4847,.0708,-1.9337;-1.8413,2.315,2.0471;4.3356,-3.2089,-.1137;4.0278,.2664,-.8029;-1.6489,1.1979,.0496;-3.4135,-.1939,-.7251;3.877,-1.3813,1.4186;-.3275,1.7446,-.1547;-4.1064,.0919,.4357;-2.1296,.3389,-.9425;3.2985,-1.979,2.7042;5.3718,-1.1052,1.543;2.067,1.4527,-.1105;.7803,.9591,.1167;-2.3308,1.5514,1.2422;-3.6295,.9158,1.388;3.5756,-2.3565,.265;-.1769,3.0471,-.6139;3.2037,.4928,.0462;2.2154,2.7612,-.5813;-3.9237,-1.1112,-1.7641;1.0989,3.5608,-.8158;-5.472,-.55,.627;1.9186,-3.0095,-1.3238;.5771,-2.5163,-1.7586;-.4982,-3.2921,-1.8607;2.2239,-2.137,2.6017;3.7839,-2.9324,2.9211;3.4768,-1.2927,3.534;5.7711,-.6864,.6221;5.5358,-.4037,2.3636;5.8943,-2.0376,1.759;.662,-.055,.4747;-4.1861,1.13,2.2858;-1.0496,3.6586,-.8059;-4.956,-.8692,-2.0028;-3.3063,-.975,-2.6458;-3.8541,-2.1447,-1.4253;1.2341,4.5779,-1.159;1.9023,-4.0574,-1.0158;2.6697,-2.8923,-2.1103;.5101,-1.4618,-2.0108;-1.44,-2.8902,-2.2147;-.4698,-4.3487,-1.6112; 0.1943699 0.0759475 0.0642358 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= 1.03D-06 NBF= 820 NBsUse= 816 1.00D-06 EigRej= 8.54D-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= 827 827 827 827 827 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2094.12144557834 -2094.12144557846 -0.000000000125 -2094.12144558 2 2.087094533504e+03 -1.212169685446e+04 4.341023093306e+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 4.1880 296.05 0.0092 0.000 117 123 0.27141 122 123 0.64622 -2093.96753971 2 Singlet-A 4.4058 281.41 0.0047 0.000 117 123 0.60230 120 123 0.10313 121 123 -0.11642 122 123 -0.27313 3 Singlet-A 4.6360 267.44 0.0106 0.000 117 123 0.14676 119 123 -0.24091 120 123 -0.13182 121 123 0.60611 4 Singlet-A 4.6933 264.17 0.0524 0.000 120 123 0.65290 121 123 0.20056 5 Singlet-A 4.7795 259.41 0.0392 0.000 119 123 0.49383 120 123 -0.11917 121 123 0.24821 122 124 0.34126 122 125 0.13645 6 Singlet-A 4.8230 257.07 0.0628 0.000 119 123 -0.40369 119 125 0.11104 121 125 -0.10823 122 124 0.48706 122 125 0.15454 7 Singlet-A 4.9401 250.97 0.0170 0.000 116 123 -0.13848 116 124 0.33922 118 124 0.13712 119 124 -0.35591 121 124 0.38063 122 125 0.10787 8 Singlet-A 5.1586 240.34 0.0016 0.000 116 123 0.10291 118 123 0.68075 121 123 0.10035 9 Singlet-A 5.2228 237.39 0.0215 0.000 115 123 0.12926 116 123 0.63544 118 123 -0.10121 120 124 0.12744 121 124 0.14328 10 Singlet-A 5.3041 233.75 0.0051 0.000 116 123 -0.16655 116 124 -0.12706 119 124 0.20340 120 124 0.49664 121 124 0.36819 PT39204.100S 2023-03-27T22:41:53.000 -101.56311 -24.75571 -24.75361 -24.75321 -19.18149 -19.18068 -19.13363 -19.12797 -19.12756 -19.12609 -14.42067 -14.40409 -10.47886 -10.35261 -10.32233 -10.31802 -10.31491 -10.29789 -10.26888 -10.26265 -10.24570 -10.24328 -10.23990 -10.22480 -10.22083 -10.21108 -10.21027 -10.20791 -10.18935 -10.18308 -10.18278 -10.16930 -9.47777 -7.24256 -7.23261 -7.23200 -1.36342 -1.27555 -1.27221 -1.13354 -1.11491 -1.11477 -1.08004 -1.04137 -1.03844 -1.01851 -0.98049 -0.91453 -0.86311 -0.85568 -0.83504 -0.81075 -0.79443 -0.78966 -0.75915 -0.75060 -0.72720 -0.71134 -0.70671 -0.68592 -0.67998 -0.65112 -0.64481 -0.64089 -0.63865 -0.62705 -0.61922 -0.58688 -0.58146 -0.58009 -0.56295 -0.53940 -0.53061 -0.52208 -0.51744 -0.51584 -0.51429 -0.50868 -0.50080 -0.49512 -0.49159 -0.49090 -0.47818 -0.47757 -0.47484 -0.47249 -0.47056 -0.46569 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0.20917 0.21032 0.21328 0.21426 0.21680 0.21731 0.22094 0.22263 0.22642 0.22816 0.23134 0.23375 0.23419 0.23584 0.23855 0.24117 0.24552 0.24639 0.24851 0.25184 0.25347 0.25648 0.25704 0.26062 0.26569 0.26680 0.27160 0.27247 0.27401 0.27654 0.27734 0.28049 0.28601 0.28898 0.29113 0.29282 0.29994 0.30220 0.30356 0.30749 0.30817 0.31059 0.31694 0.31774 0.32284 0.32506 0.32853 0.33060 0.33406 0.33582 0.33863 0.34199 0.34279 0.34301 0.34699 0.35018 0.35390 0.35677 0.35856 0.36450 0.36851 0.37073 0.37183 0.37541 0.37638 0.38093 0.38659 0.38867 0.39023 0.39382 0.39480 0.40324 0.40572 0.40831 0.41483 0.41718 0.42236 0.42374 0.42745 0.43409 0.43759 0.43925 0.44417 0.44709 0.44880 0.45626 0.45835 0.46417 0.46473 0.46878 0.47006 0.47822 0.48065 0.48772 0.49285 0.49755 0.50347 0.50745 0.51267 0.51414 0.51935 0.52341 0.52574 0.52936 0.53623 0.53933 0.54316 0.55029 0.55175 0.55263 0.55790 0.56768 0.57176 0.57703 0.58251 0.58770 0.58963 0.60091 0.60350 0.61159 0.61469 0.61765 0.62086 0.62637 0.63171 0.63593 0.63790 0.64713 0.64824 0.64915 0.65475 0.65721 0.66125 0.66706 0.67000 0.67566 0.68262 0.68439 0.68639 0.69393 0.69541 0.69818 0.70657 0.70934 0.71096 0.71883 0.72206 0.72443 0.72785 0.73085 0.73834 0.74123 0.74487 0.75043 0.75851 0.76485 0.76581 0.76950 0.77501 0.77854 0.78382 0.78690 0.79376 0.79841 0.80332 0.81954 0.82119 0.83460 0.83775 0.84008 0.84853 0.85585 0.86054 0.87074 0.87362 0.88128 0.88304 0.88462 0.89105 0.89552 0.89990 0.90044 0.91270 0.92279 0.92576 0.93566 0.94231 0.95238 0.95568 0.96221 0.96603 0.97415 0.97908 0.99016 0.99377 1.00194 1.01741 1.02082 1.02129 1.02537 1.03162 1.04376 1.05193 1.06112 1.06515 1.06937 1.08659 1.09570 1.09960 1.10654 1.11896 1.12219 1.14133 1.14641 1.14950 1.15462 1.16939 1.17786 1.18883 1.19283 1.20286 1.20777 1.21113 1.21735 1.22297 1.22713 1.23459 1.23702 1.24776 1.25102 1.25999 1.26360 1.27688 1.27782 1.28096 1.29017 1.29519 1.29908 1.31235 1.31516 1.32413 1.32887 1.33992 1.34257 1.34838 1.36272 1.37588 1.38005 1.38596 1.39364 1.40177 1.41145 1.41424 1.41714 1.42396 1.42941 1.44011 1.44147 1.44728 1.45135 1.46615 1.47026 1.47556 1.47726 1.48090 1.48310 1.49147 1.49672 1.50105 1.50321 1.51237 1.51328 1.51851 1.51956 1.52583 1.53170 1.53706 1.54506 1.54655 1.55000 1.56497 1.56808 1.57379 1.57589 1.57809 1.58732 1.59577 1.60699 1.61363 1.61727 1.61953 1.62345 1.63160 1.63873 1.64367 1.64662 1.64834 1.66195 1.66991 1.67291 1.67544 1.68145 1.69454 1.70085 1.70575 1.71218 1.71862 1.72138 1.73317 1.73813 1.74539 1.76066 1.77267 1.77449 1.78296 1.79338 1.79597 1.79986 1.81442 1.82379 1.83105 1.83854 1.84064 1.84660 1.85472 1.86582 1.87012 1.87500 1.88653 1.89731 1.90595 1.91687 1.92347 1.93057 1.93504 1.93695 1.94420 1.95488 1.95638 1.96787 1.97283 1.97964 1.99042 1.99283 2.00019 2.00998 2.01479 2.01518 2.03017 2.03944 2.04937 2.06303 2.07041 2.07974 2.09542 2.09863 2.11017 2.11595 2.12141 2.13570 2.15120 2.15821 2.17234 2.19063 2.19338 2.20243 2.20825 2.22057 2.22844 2.23450 2.25013 2.26918 2.27833 2.28838 2.29958 2.30862 2.31550 2.33049 2.34011 2.34939 2.36569 2.37303 2.40461 2.42725 2.44700 2.45236 2.46279 2.47221 2.47621 2.49354 2.49626 2.51284 2.52552 2.52772 2.53207 2.53728 2.54300 2.54873 2.55848 2.56373 2.56765 2.57907 2.58329 2.59345 2.60940 2.61849 2.63413 2.64716 2.65529 2.66100 2.66289 2.66966 2.67806 2.68605 2.69205 2.70040 2.71754 2.72562 2.72909 2.73168 2.74115 2.75335 2.75745 2.76394 2.77271 2.77471 2.78766 2.79355 2.79574 2.80841 2.81604 2.83238 2.83616 2.84783 2.85082 2.85607 2.86696 2.87004 2.87852 2.88899 2.89676 2.89920 2.91202 2.91903 2.92371 2.93247 2.94268 2.94552 2.95147 2.96996 2.98095 2.98572 3.00066 3.00585 3.02955 3.03650 3.04560 3.05694 3.06284 3.07901 3.08228 3.08600 3.13180 3.14841 3.15537 3.16885 3.19235 3.21526 3.21951 3.22430 3.23354 3.24222 3.26644 3.27749 3.30523 3.31952 3.34841 3.35626 3.36557 3.38592 3.40554 3.42367 3.43205 3.46343 3.47780 3.49457 3.51156 3.52469 3.53541 3.57061 3.58612 3.59177 3.60637 3.62228 3.62751 3.66874 3.67421 3.67863 3.70348 3.70882 3.72306 3.73103 3.73767 3.74637 3.75585 3.77133 3.77572 3.78657 3.80437 3.81831 3.82953 3.83776 3.84652 3.85730 3.86741 3.87432 3.88353 3.91432 3.93404 3.95164 3.96419 4.00792 4.01442 4.05024 4.05823 4.07298 4.08848 4.09806 4.13467 4.14945 4.15295 4.17684 4.18661 4.21672 4.22743 4.28320 4.34808 4.37031 4.63730 4.71606 4.84359 4.87596 4.89629 4.92203 4.98992 5.08178 5.09512 5.10527 5.12695 5.16301 5.16905 5.19524 5.23643 5.26763 5.27701 5.35248 5.38905 5.42120 5.61724 5.69489 5.79820 5.85395 5.87816 5.92072 6.28567 6.31665 6.34595 6.35522 6.37587 6.40633 6.45682 6.69385 6.74686 9.80389 23.48911 23.55721 23.70344 23.73992 23.76558 23.83987 23.85811 23.88219 23.89019 23.89787 23.91882 23.94003 23.95765 23.96074 23.98450 24.03262 24.07560 24.14578 24.16233 24.26744 25.87440 26.21425 26.70344 35.54864 35.56983 49.92005 49.94326 50.01717 50.02908 50.03126 50.04882 66.71595 66.73311 66.80298 215.80031 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 0.518011 -0.125526 -0.068455 -0.071348 0.271757 -0.044502 -0.196748 -0.175077 -0.218388 -0.041717 0.461479 -0.057614 0.026656 -0.908901 0.092549 -0.273658 -0.330737 -0.500025 0.290498 -0.098705 -0.066397 -0.464248 0.039306 0.335170 -1.221645 -0.026534 -0.193631 -0.025556 0.641789 -0.446897 0.157904 -0.320300 0.167381 0.170935 0.167637 0.197225 0.156204 0.169349 0.159076 0.169542 0.132011 0.183414 0.198027 0.195295 0.152122 0.173601 0.193702 0.195540 0.132248 0.128177 -0.00000 -4.9271 -1.2831 0.1363 5.0932 -199.5185 -189.3337 -194.7374 4.6250 17.5946 -7.4899 -4.9887 5.1961 -0.2075 4.6250 17.5946 -7.4899 -130.2767 1.5275 18.8916 -57.5472 22.8161 33.8507 -14.1677 -36.9585 -28.3962 -14.1688 -13992.8786 -4816.6390 -1999.6695 209.6131 280.8739 195.0356 -113.5046 -11.9410 -54.0259 -3278.6884 -2458.6405 -1174.5005 -12.8794 48.6062 1.0560 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-03-27T00:00:00.000 0 Electronic spectrum butafenacil CONF573 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2094.1214456 RMSD=3.924e-09 PG=C01 [X(C20H18Cl1F3N2O6)] 0 3.5933238875 -3.9143382044 0.0444628029 0 -5.7472812976 1.1060412558 -2.0421954088 0 -6.2678989627 0.4402280345 -0.0460875083 0 -5.1575428991 2.2945430572 -0.3273413014 0 3.2729187056 0.1539015585 -1.0034338578 0 2.5001445307 1.7881514757 0.8764513074 0 -1.5511484839 -0.5544091381 1.7255518987 0 -1.7471754486 -1.6176460991 -2.7288330898 0 4.5681763162 2.6404287725 1.1854962099 0 4.0081686486 -0.8587624647 0.8856949712 0 -1.6359318054 -1.0938151059 -0.4954015525 0 -3.3679304768 0.1699041329 0.5314668353 0 4.1163464924 1.3298165648 -0.8086762355 0 -0.3672458232 -1.7740612895 -0.3759118859 0 -3.9898805384 0.2586050045 -0.6991891462 0 -2.1366536328 -0.4976684831 0.6652409663 0 3.6691110281 2.2918749857 -1.9127408611 0 5.5975531619 0.9842551607 -0.9220243587 0 2.0370700036 -1.6638878656 -0.2087524052 0 0.8014095845 -1.0311536026 -0.3628290904 0 -2.2486390918 -1.0624055154 -1.7744725838 0 -3.4938187121 -0.3141036923 -1.8122905898 0 3.7892646904 1.9807675005 0.5484610869 0 -0.3269072915 -3.159464244 -0.2807881086 0 3.2363215689 -0.786380851 -0.0364112092 0 2.0739880519 -3.058046911 -0.1041902746 0 -3.8980429262 0.8117323179 1.7513631984 0 0.8984565839 -3.8038786178 -0.1571047624 0 -5.2979742736 1.0301925681 -0.7827165842 0 2.0618406772 2.3087728774 2.1623579192 0 0.6656960726 1.82071289 2.3730256076 0 -0.3669917453 2.6203116723 2.6236582814 0 2.6010167431 2.4979314994 -1.8298205259 0 4.2239323954 3.2287951881 -1.8354764532 0 3.8670035715 1.8412239764 -2.8870032016 0 5.9034704889 0.3052210379 -0.1294192248 0 5.77962818 0.5175621628 -1.8923083603 0 6.1881013554 1.8979390358 -0.8475117373 0 0.7690910059 0.0477311834 -0.4373408487 0 -3.9949946031 -0.2373782347 -2.7634248254 0 -1.2455561215 -3.7319172125 -0.3100644808 0 -4.9573492814 0.5938909185 1.8587727929 0 -3.3555399692 0.3980361834 2.5950906887 0 -3.7436024845 1.8898381835 1.7107571345 0 0.9486336628 -4.8829679994 -0.0966275299 0 2.1293349955 3.398969526 2.1505984461 0 2.7454275075 1.9286292393 2.927018021 0 0.5188725192 0.7454395071 2.3249917824 0 -1.3539586432 2.2111203452 2.8032195861 0 -0.2587597055 3.6998573725 2.6728467106 Gaussian 16 27-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 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:3.5933,-3.9143,.0445;-5.7473,1.106,-2.0422;-6.2679,.4402,-.0461;-5.1575,2.2945,-.3273;3.2729,.1539,-1.0034;2.5001,1.7882,.8765;-1.5511,-.5544,1.7256;-1.7472,-1.6176,-2.7288;4.5682,2.6404,1.1855;4.0082,-.8588,.8857;-1.6359,-1.0938,-.4954;-3.3679,.1699,.5315;4.1163,1.3298,-.8087;-.3672,-1.7741,-.3759;-3.9899,.2586,-.6992;-2.1367,-.4977,.6652;3.6691,2.2919,-1.9127;5.5976,.9843,-.922;2.0371,-1.6639,-.2088;.8014,-1.0312,-.3628;-2.2486,-1.0624,-1.7745;-3.4938,-.3141,-1.8123;3.7893,1.9808,.5485;-.3269,-3.1595,-.2808;3.2363,-.7864,-.0364;2.074,-3.058,-.1042;-3.898,.8117,1.7514;.8985,-3.8039,-.1571;-5.298,1.0302,-.7827;2.0618,2.3088,2.1624;.6657,1.8207,2.373;-.367,2.6203,2.6237;2.601,2.4979,-1.8298;4.2239,3.2288,-1.8355;3.867,1.8412,-2.887;5.9035,.3052,-.1294;5.7796,.5176,-1.8923;6.1881,1.8979,-.8475;.7691,.0477,-.4373;-3.995,-.2374,-2.7634;-1.2456,-3.7319,-.3101;-4.9573,.5939,1.8588;-3.3555,.398,2.5951;-3.7436,1.8898,1.7108;.9486,-4.883,-.0966;2.1293,3.399,2.1506;2.7454,1.9286,2.927;.5189,.7454,2.325;-1.354,2.2111,2.8032;-.2588,3.6999,2.6728; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/butafenacil/gaussian/gas/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point butafenacil CONF573 gas 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 3599.5225563774 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 -0.0647743050 0.000000 10.807648 0.000000 10.780267 2.167671 0.000000 10.736206 2.168191 2.179559 0.000000 4.213232 9.129600 9.593002 8.724227 0.000000 5.865632 8.775181 8.918888 7.768251 2.608049 0.000000 6.370305 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5.168464 6.072862 6.266617 6.093776 5.017588 6.199855 7.388775 6.507243 5.720293 6.813033 6.833297 4.884136 7.468527 6.299365 7.669610 4.736537 8.102705 6.667962 2.753344 2.115584 1.086072 5.467811 6.375061 7.168568 7.572934 8.211563 7.563191 4.905891 7.682078 8.068631 5.690913 4.527485 4.043008 9.099048 2.462981 3.496712 3.074785 1.852781 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:3.8013,3.4544,-.8425;-5.9936,-.254,1.8246;-6.3527,-.1269,-.3093;-5.4035,-1.8965,.5381;3.116,-.1495,1.2295;2.3246,-2.1853,-.1956;-1.4847,.0708,-1.9337;-1.8413,2.315,2.0471;4.3356,-3.2089,-.1137;4.0278,.2664,-.8029;-1.6489,1.1979,.0496;-3.4135,-.1939,-.7251;3.877,-1.3813,1.4186;-.3275,1.7446,-.1547;-4.1064,.0919,.4357;-2.1296,.3389,-.9425;3.2985,-1.979,2.7042;5.3718,-1.1052,1.543;2.067,1.4527,-.1105;.7803,.9591,.1167;-2.3308,1.5514,1.2422;-3.6295,.9158,1.388;3.5756,-2.3565,.265;-.1769,3.0471,-.6139;3.2037,.4928,.0462;2.2154,2.7612,-.5813;-3.9237,-1.1112,-1.7641;1.0989,3.5608,-.8158;-5.472,-.55,.627;1.9186,-3.0095,-1.3238;.5771,-2.5163,-1.7586;-.4982,-3.2921,-1.8607;2.2239,-2.137,2.6017;3.7839,-2.9324,2.9211;3.4768,-1.2927,3.534;5.7711,-.6864,.6221;5.5358,-.4037,2.3636;5.8943,-2.0376,1.759;.662,-.055,.4747;-4.1861,1.13,2.2858;-1.0496,3.6586,-.8059;-4.956,-.8692,-2.0028;-3.3063,-.975,-2.6458;-3.8541,-2.1447,-1.4253;1.2341,4.5779,-1.159;1.9023,-4.0574,-1.0158;2.6697,-2.8923,-2.1103;.5101,-1.4618,-2.0108;-1.44,-2.8902,-2.2147;-.4698,-4.3487,-1.6112; 0.1943699 0.0759475 0.0642358 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= 1.36D-06 NBF= 1418 NBsUse= 1412 1.00D-06 EigRej= 8.56D-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= 1545 1545 1545 1545 1545 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2094.12641957611 -2094.23864415710 -0.112224580990 -2094.23825765338 0.000386503720 -2094.23948576175 -0.001228108378 -2094.23958935350 -0.000103591748 -2094.23960512228 -0.000015768779 -2094.23960733515 -0.000002212866 -2094.23960749320 -0.000000158049 -2094.23960754231 -0.000000049112 -2094.23960754491 -0.000000002602 -2094.23960754478 0.000000000127 -2094.23960754483 -0.000000000045 -2094.23960754 12 2.086544281423e+03 -1.212194536574e+04 4.341703694700e+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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4.04793 4.05125 4.06295 4.07114 4.08180 4.08673 4.10799 4.10982 4.12826 4.13402 4.13817 4.14966 4.15419 4.16074 4.17285 4.18606 4.20471 4.20903 4.21434 4.21545 4.22278 4.23481 4.24083 4.25514 4.26962 4.27746 4.28343 4.29442 4.30193 4.30818 4.31342 4.32224 4.32760 4.33461 4.33784 4.34603 4.35189 4.35651 4.37122 4.37421 4.37789 4.37902 4.38409 4.39508 4.40431 4.40783 4.41106 4.41776 4.41940 4.42721 4.43577 4.44221 4.44926 4.45422 4.45978 4.46958 4.48513 4.48986 4.49909 4.51066 4.51667 4.53187 4.53778 4.54217 4.55580 4.56125 4.57010 4.57211 4.58729 4.59131 4.59416 4.60785 4.61132 4.62748 4.63105 4.64345 4.65491 4.65960 4.66746 4.67923 4.68402 4.68746 4.69936 4.70061 4.71389 4.71806 4.72094 4.72945 4.73168 4.74034 4.74921 4.75814 4.76295 4.77377 4.78259 4.79653 4.79764 4.80976 4.81759 4.83203 4.84455 4.85027 4.85713 4.86565 4.87507 4.88343 4.91483 4.91672 4.93616 4.95894 4.96653 4.97085 4.98544 5.00083 5.00890 5.06760 5.09071 5.10647 5.11516 5.11791 5.12558 5.13029 5.13786 5.14173 5.16287 5.17758 5.18617 5.20345 5.22375 5.23204 5.24079 5.26082 5.26852 5.27645 5.28234 5.28839 5.29998 5.32606 5.36480 5.36923 5.38503 5.39573 5.40026 5.40405 5.43342 5.43668 5.45623 5.46996 5.48607 5.49599 5.51874 5.52231 5.54141 5.54860 5.55570 5.56058 5.57619 5.59614 5.61198 5.64558 5.64710 5.65175 5.65751 5.66770 5.67905 5.69297 5.69772 5.71645 5.73763 5.74331 5.75729 5.76668 5.77066 5.78397 5.80031 5.80658 5.81450 5.83025 5.84041 5.86199 5.86745 5.88062 5.89291 5.91253 5.91845 5.92396 5.95690 5.96470 5.99971 6.02545 6.03031 6.03390 6.04629 6.06613 6.08333 6.09313 6.14473 6.17920 6.25342 6.30158 6.35709 6.36899 6.37706 6.38202 6.41135 6.41437 6.43836 6.47146 6.48240 6.50931 6.51649 6.52084 6.54191 6.56174 6.56444 6.56909 6.57304 6.58094 6.59660 6.60533 6.60642 6.63593 6.69514 6.70354 6.70706 6.70856 6.72620 6.76799 6.81118 6.81208 6.83979 6.85645 6.87543 6.91456 6.92858 6.93856 6.96733 7.03584 7.04762 7.07763 7.09651 7.10112 7.11165 7.12668 7.15046 7.18297 7.18877 7.19577 7.21451 7.21713 7.23006 7.23800 7.24236 7.25004 7.25590 7.26198 7.28554 7.30225 7.30975 7.31397 7.31745 7.32491 7.33204 7.33941 7.33992 7.34518 7.35403 7.35687 7.37539 7.39919 7.40540 7.40799 7.41968 7.43158 7.43778 7.44438 7.46182 7.47561 7.48392 7.50168 7.50562 7.51297 7.54587 7.58681 7.58867 7.60710 7.62799 7.64010 7.64249 7.65533 7.66287 7.67691 7.67935 7.68660 7.70363 7.70891 7.72331 7.76411 7.77659 7.79881 7.80932 7.80987 7.83672 7.85770 7.88269 7.90379 7.91320 7.92285 7.92736 7.96358 7.97261 7.97767 7.99246 8.00049 8.01943 8.05410 8.06815 8.07370 8.07846 8.10635 8.11308 8.15840 8.18391 8.18785 8.21716 8.22521 8.24757 8.26643 8.28082 8.32811 8.33423 8.36281 8.36498 8.39336 8.45532 8.49804 8.50063 8.54859 8.60091 8.64252 8.66830 8.74643 8.77693 8.95197 9.05552 9.12906 9.37334 10.08420 10.47741 10.53271 10.56707 10.62713 10.81177 10.92397 11.08308 11.34411 11.47885 11.57625 14.40096 14.40920 14.41522 14.44891 14.45427 14.46886 14.47439 14.47854 14.48750 14.49916 14.50243 14.51352 14.58050 14.61871 14.68147 14.70467 14.70640 14.71371 14.79522 14.81699 14.85659 14.88623 14.95545 15.00339 15.08885 15.09764 15.11994 15.13182 15.22104 15.26255 19.25679 19.28805 19.29893 19.31352 19.32725 19.33115 19.34556 19.35881 19.38353 19.41118 19.43226 19.43819 19.60762 19.82015 19.84995 24.04069 24.14306 24.29777 24.34933 24.36485 24.41369 24.49679 24.50366 24.51908 24.93942 24.97858 25.10094 25.16047 25.17076 25.23297 25.36755 25.41086 25.70119 25.77369 25.79829 26.16409 27.06775 28.42140 36.07116 36.16570 50.24673 50.29278 50.48336 50.49914 50.51987 50.52963 66.98363 67.01444 67.03414 216.09374 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 -0.295778 -0.519913 -0.451712 -0.458774 -0.426406 -0.426938 -0.652337 -0.726399 -0.742042 -0.612901 -0.252827 -0.847357 -0.043300 0.443086 0.062512 1.018998 -0.322118 -0.252955 0.197815 -0.662107 1.004219 -0.234346 0.863189 -0.080857 0.054188 0.183396 -0.316431 0.008492 1.973848 -0.028613 -0.035226 -0.426411 0.166097 0.167022 0.155309 0.185465 0.146807 0.159202 0.180667 0.160399 0.154220 0.173181 0.205676 0.167536 0.148844 0.148073 0.171737 0.190346 0.184536 0.140889 -0.00000 -5.0226 -1.2354 0.1765 5.1753 -198.1244 -189.1739 -193.9387 5.0018 17.2430 -7.5100 -4.3787 4.5718 -0.1931 5.0018 17.2430 -7.5100 -141.5122 1.3530 18.9714 -59.2155 22.2109 33.4707 -14.5924 -36.1167 -27.1418 -13.1249 -13881.4707 -4817.3543 -1994.7553 215.1158 265.8874 196.8064 -111.6356 -17.2099 -54.4359 -3266.3641 -2447.8521 -1171.5907 -14.9435 47.1975 2.6536 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-03-27T00:00:00.000 0 Single Point butafenacil CONF573 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2094.2396075 RMSD=4.164e-09 Dipole=-1.9339201,0.6356417,-0.0420017 Quadrupole=-1.7402455,5.9986247,-4.2583792,0.7176065,-13.5460133,-2.8025825 PG=C01 [X(C20H18Cl1F3N2O6)] 0 3.5933238875 -3.9143382044 0.0444628029 0 -5.7472812976 1.1060412558 -2.0421954088 0 -6.2678989627 0.4402280345 -0.0460875083 0 -5.1575428991 2.2945430572 -0.3273413014 0 3.2729187056 0.1539015585 -1.0034338578 0 2.5001445307 1.7881514757 0.8764513074 0 -1.5511484839 -0.5544091381 1.7255518987 0 -1.7471754486 -1.6176460991 -2.7288330898 0 4.5681763162 2.6404287725 1.1854962099 0 4.0081686486 -0.8587624647 0.8856949712 0 -1.6359318054 -1.0938151059 -0.4954015525 0 -3.3679304768 0.1699041329 0.5314668353 0 4.1163464924 1.3298165648 -0.8086762355 0 -0.3672458232 -1.7740612895 -0.3759118859 0 -3.9898805384 0.2586050045 -0.6991891462 0 -2.1366536328 -0.4976684831 0.6652409663 0 3.6691110281 2.2918749857 -1.9127408611 0 5.5975531619 0.9842551607 -0.9220243587 0 2.0370700036 -1.6638878656 -0.2087524052 0 0.8014095845 -1.0311536026 -0.3628290904 0 -2.2486390918 -1.0624055154 -1.7744725838 0 -3.4938187121 -0.3141036923 -1.8122905898 0 3.7892646904 1.9807675005 0.5484610869 0 -0.3269072915 -3.159464244 -0.2807881086 0 3.2363215689 -0.786380851 -0.0364112092 0 2.0739880519 -3.058046911 -0.1041902746 0 -3.8980429262 0.8117323179 1.7513631984 0 0.8984565839 -3.8038786178 -0.1571047624 0 -5.2979742736 1.0301925681 -0.7827165842 0 2.0618406772 2.3087728774 2.1623579192 0 0.6656960726 1.82071289 2.3730256076 0 -0.3669917453 2.6203116723 2.6236582814 0 2.6010167431 2.4979314994 -1.8298205259 0 4.2239323954 3.2287951881 -1.8354764532 0 3.8670035715 1.8412239764 -2.8870032016 0 5.9034704889 0.3052210379 -0.1294192248 0 5.77962818 0.5175621628 -1.8923083603 0 6.1881013554 1.8979390358 -0.8475117373 0 0.7690910059 0.0477311834 -0.4373408487 0 -3.9949946031 -0.2373782347 -2.7634248254 0 -1.2455561215 -3.7319172125 -0.3100644808 0 -4.9573492814 0.5938909185 1.8587727929 0 -3.3555399692 0.3980361834 2.5950906887 0 -3.7436024845 1.8898381835 1.7107571345 0 0.9486336628 -4.8829679994 -0.0966275299 0 2.1293349955 3.398969526 2.1505984461 0 2.7454275075 1.9286292393 2.927018021 0 0.5188725192 0.7454395071 2.3249917824 0 -1.3539586432 2.2111203452 2.8032195861 0 -0.2587597055 3.6998573725 2.6728467106