Gaussian 16 GINC-CIBELES02 APULGAR Optimization CONF180 water EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 116 116 804 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C23H19ClF3NO3)] C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 430.6992095999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.171,1.9634,3.1451;-.7505,-.7629,4.0254;.9209,-.9325,2.6912;-1.035,-1.557,2.0467;.9765,1.5218,-.2847;1.6591,3.6079,-.651;.1258,-3.3948,-1.0464;2.8424,1.4511,-3.1206;-1.8333,2.7481,-.7342;-1.6272,2.4115,.7011;-.5898,3.2606,-.0128;-1.7388,1.6785,-1.7945;-2.8523,3.8121,-1.0625;-1.3685,1.0322,1.1657;.7792,2.8394,-.3441;-.642,.7448,2.2352;2.2601,1.014,-.6052;-.3805,-.633,2.7475;2.2383,-.4741,-.3575;2.5697,1.2796,-2.0159;1.1659,-1.2202,-.835;3.2787,-1.0786,.3255;1.1399,-2.5884,-.6173;3.2403,-2.4533,.5323;2.1799,-3.2107,.0693;-.9301,-2.8169,-1.7246;-.8001,-2.4991,-3.0682;-2.1131,-2.5819,-1.0428;-1.8745,-1.9251,-3.7331;-3.1836,-2.0132,-1.7207;-3.0652,-1.6777,-3.0623;-2.2064,2.9928,1.4144;-.6181,4.3155,.2316;-1.0939,.8419,-1.5371;-2.7333,1.2697,-1.979;-1.378,2.1019,-2.7331;-2.9135,4.5715,-.2826;-2.6016,4.3121,-1.9992;-3.842,3.367,-1.1768;-1.8298,.2168,.6195;3.0367,1.4879,.003;.3663,-.7316,-1.3745;4.1071,-.49,.6977;4.0451,-2.9394,1.067;2.1519,-4.2798,.2379;.1306,-2.6911,-3.587;-2.2036,-2.8508,.0011;-1.778,-1.6713,-4.7803;-4.1104,-1.8287,-1.1937;-3.8991,-1.2283,-3.5849; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499512/Gau-378331.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499512/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF180 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7245 1.3367 1.3366 1.3316 1.3336 1.4172 1.2079 1.3648 1.3816 1.1507 1.4886 1.5262 1.509 1.5094 1.5187 1.4782 1.0873 1.4702 1.0832 1.0872 1.091 1.0911 1.0903 1.091 1.0912 1.3245 1.0845 1.4931 1.5087 1.4684 1.0943 1.3909 1.3837 1.3856 1.0813 1.3907 1.0823 1.393 1.3829 1.0816 1.0826 1.3868 1.3855 1.3878 1.0827 1.3889 1.0817 1.3889 1.0818 1.388 1.082 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.5477 118.3612 120.5703 117.5537 121.2724 114.5903 112.8982 122.5626 115.9725 123.3586 111.9248 112.6944 123.7795 114.359 125.5765 114.8669 110.7404 114.5963 109.1089 110.4987 106.9989 107.8273 107.5338 111.9208 110.7712 110.3365 107.9307 107.9435 107.7897 123.52 117.9639 118.4781 122.1547 114.2516 123.593 122.0967 112.86 124.985 107.6463 110.0846 111.2173 109.8249 110.2483 107.8247 106.737 107.4389 111.6689 107.5142 111.2732 111.9397 118.9426 120.0748 120.9807 119.3592 119.9326 120.7075 118.9842 120.506 120.509 123.229 116.4732 120.2978 120.8461 119.8108 119.342 119.5312 119.9041 120.5646 119.9876 118.8105 121.1964 119.1041 120.2751 120.6194 119.1638 120.277 120.5543 120.4003 119.4542 120.1455 120.3389 119.4895 120.1709 119.7921 120.1002 120.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 8 8 20 20 17 17 12 12 -1 -2 181.7176 estimate D2E/DX2|estimate D2E/DX2 178.3182 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 -0.5721 179.1319 175.7556 -64.5581 54.8862 -0.3781 179.6031 79.5828 -101.2592 -2.069 -147.1831 142.8084 -2.3057 4.4098 144.8135 -136.7213 3.6824 -27.2381 92.6871 -149.284 44.6587 164.584 -77.3872 -173.6166 -53.6913 64.3376 32.0413 152.5428 -88.1783 -36.097 84.4045 -156.3166 179.5118 -59.9867 59.2921 0.4951 -143.7412 140.2169 -4.0194 149.654 -32.6272 75.2356 -107.0457 -64.2173 113.5014 -56.4713 123.2279 16.4499 -163.851 161.9083 -18.3925 -4.1397 178.8375 178.1526 1.1298 58.3984 -60.7603 178.9089 -124.3386 116.5027 -3.828 46.3922 -134.1163 -73.459 106.0325 167.8679 -12.6406 179.7309 0.0431 0.2442 -179.4436 -179.5145 0.8073 -0.0336 -179.7118 179.7716 -0.2089 -0.543 179.4765 -0.2158 -179.8279 179.4624 -0.1497 179.9834 -0.122 -0.0348 179.8598 0.2501 -179.6438 179.864 -0.0299 179.6896 -0.7318 0.5521 -179.8693 -179.3805 -0.1743 -0.233 178.9731 -0.2581 179.7574 -179.8352 0.1803 -0.3837 179.9085 -179.5876 0.7046 -0.3472 179.8781 179.6373 -0.1375 0.6718 -179.5535 -179.6224 0.1523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 835 A 804 A 1285 835 3506.6747017515 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= 804 RedAO= T EigKep= 1.07D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 8.74D-07 NBFU= 800 Berny optimization. local minimum Step number 39 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00141 0.00308 0.00485 0.00594 0.00717 0.01142 0.01728 0.01748 0.01879 0.01962 0.02070 0.02185 0.02217 0.02229 0.02239 0.02243 0.02246 0.02250 0.02251 0.02258 0.02258 0.02263 0.02273 0.02284 0.02302 0.02326 0.02378 0.02521 0.02617 0.02708 0.03018 0.03437 0.03925 0.04205 0.05147 0.05497 0.05665 0.05876 0.05983 0.06374 0.07252 0.07843 0.09327 0.09818 0.09984 0.10639 0.11270 0.11724 0.12453 0.13404 0.14936 0.15586 0.15816 0.15969 0.15984 0.15991 0.16000 0.16001 0.16007 0.16008 0.16011 0.16036 0.16060 0.16067 0.16114 0.16250 0.16358 0.18013 0.18988 0.20514 0.21538 0.21980 0.22047 0.22108 0.22782 0.23556 0.23704 0.24225 0.24333 0.24575 0.24793 0.25005 0.25241 0.25497 0.25752 0.26350 0.26549 0.28107 0.29638 0.30130 0.31597 0.32038 0.32212 0.33038 0.33942 0.34494 0.34548 0.34684 0.34701 0.34720 0.34815 0.35121 0.35202 0.35448 0.35595 0.35671 0.35677 0.35707 0.35732 0.35753 0.35774 0.35775 0.35806 0.35878 0.36234 0.36951 0.37342 0.38401 0.42193 0.43008 0.43192 0.43402 0.43622 0.47120 0.47373 0.47617 0.47684 0.47748 0.48046 0.48330 0.49384 0.51035 0.53337 0.55541 0.56531 0.58872 0.59296 0.61669 0.79822 1.01865 1.34225 1.53187 3.09419 -2.82942963e-08 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 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 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0.00006 -0.00002 -0.00001 -0.00000 0.00000 -0.00006 -0.00004 -0.00004 -0.00003 0.00006 0.00007 0.00004 0.00005 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00003 0.00005 0.00002 0.00004 -0.00003 -0.00005 -0.00002 -0.00004 3.31648 2.56658 2.56702 2.54325 2.55106 2.73267 2.30243 2.61730 2.64936 2.18090 2.83821 2.90534 2.86502 2.86811 2.92313 2.78952 2.05050 2.78401 2.04544 2.05489 2.06544 2.06656 2.06444 2.06706 2.06801 2.51551 2.04727 2.83471 2.86034 2.78170 2.06288 2.63980 2.62831 2.62421 2.04318 2.64201 2.04718 2.64067 2.62582 2.04774 2.04731 2.62624 2.62877 2.63715 2.04732 2.63431 2.04512 2.63695 2.04836 2.63738 2.04799 2.04810 2.07629 2.05587 2.11193 2.03717 2.10683 2.00214 1.97444 2.14630 2.02443 2.13063 1.94039 1.98438 2.16533 2.01125 2.16362 2.01074 1.93683 1.98666 1.90757 1.91274 1.88657 1.88289 1.88466 1.95121 1.92647 1.91549 1.89241 1.88984 1.88685 2.17298 2.07401 2.03612 2.13707 1.97734 2.16876 2.15113 1.97490 2.15620 1.85525 1.91397 1.91771 1.94783 1.94223 1.88689 1.85176 1.86692 1.96054 1.86631 1.95367 1.95787 2.06552 2.10512 2.11189 2.08010 2.09554 2.10731 2.07674 2.10010 2.10631 2.14365 2.03372 2.10581 2.10726 2.09067 2.08514 2.08427 2.08193 2.11692 2.07821 2.08133 2.12334 2.07563 2.08722 2.12030 2.07594 2.08919 2.11802 2.09875 2.08671 2.09772 2.09905 2.08637 2.09776 2.09365 2.09478 2.09476 3.15360 3.11768 -0.00121 -3.13726 2.96665 -1.20846 0.86322 -0.13550 3.00479 1.67048 -1.49704 -0.01199 -2.59736 2.51252 -0.07286 0.01934 2.51133 -2.44027 0.05171 -0.61752 1.49348 -2.72754 0.65142 2.76242 -1.45861 3.12091 -1.05127 1.01089 0.56117 2.66915 -1.53612 -0.63863 1.46935 -2.73592 3.13312 -1.04208 1.03584 0.00666 -2.48160 2.42767 -0.06059 3.02034 -0.13499 1.73870 -1.41662 -0.66609 2.46177 -0.92752 2.21973 0.32834 -2.80759 2.84014 -0.29579 -0.05796 3.13387 3.09709 0.00574 0.99852 -1.08276 3.10232 -2.18877 2.01314 -0.08497 0.96298 -2.13998 -1.12314 2.05708 3.05052 -0.05244 -3.08482 0.03370 0.01799 3.13651 3.10408 -0.02859 0.00215 -3.13052 3.11407 -0.02616 -0.00429 3.13866 -0.01449 -3.13913 3.11814 -0.00650 -3.12618 0.00263 0.01413 -3.14025 0.00649 -3.12206 3.13118 0.00264 3.11779 -0.03316 0.00277 3.13501 -3.11833 0.03291 -0.00336 -3.13530 0.00192 3.13934 -3.13013 0.00729 -0.00075 -3.13596 3.13103 -0.00418 -0.00595 3.13508 3.13984 -0.00231 0.00536 -3.13568 3.14053 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.001651 0.000496 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.414717e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.755 1.3582 1.3584 1.3458 1.35 1.4461 1.2184 1.385 1.402 1.1541 1.5019 1.5375 1.5161 1.5177 1.5469 1.4762 1.0851 1.4732 1.0824 1.0874 1.093 1.0936 1.0925 1.0938 1.0943 1.3311 1.0834 1.5001 1.5136 1.472 1.0916 1.3969 1.3908 1.3887 1.0812 1.3981 1.0833 1.3974 1.3895 1.0836 1.0834 1.3897 1.3911 1.3955 1.0834 1.394 1.0822 1.3954 1.0839 1.3956 1.0837 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.9613 117.7908 121.0037 116.7215 120.7126 114.7127 113.1284 122.9753 115.9933 122.0723 111.1762 113.6955 124.0644 115.2365 123.9642 115.2072 110.973 113.826 109.2943 109.5929 108.0925 107.8834 107.9835 111.7958 110.3789 109.7492 108.4278 108.2801 108.1089 124.4985 118.8321 116.665 122.4455 113.2935 124.2602 123.2496 113.1534 123.5421 106.2982 109.6614 109.8774 111.6044 111.281 108.1096 106.0989 106.9673 112.3315 106.9319 111.9357 112.1766 118.3473 120.6133 121.0015 119.1816 120.0663 120.7387 118.9888 120.3276 120.6817 122.8222 116.5234 120.6544 120.7372 119.7864 119.4693 119.4193 119.2867 121.2899 119.0718 119.253 121.658 118.925 119.5892 121.4836 118.9432 119.7012 121.3533 120.2496 119.5593 120.1907 120.2664 119.5397 120.1929 119.9569 120.0224 120.0207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 12 -1 180.6869 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 -0.0761 -179.756 169.9753 -69.239 49.4574 -7.8009 172.1269 95.7409 -85.7439 -0.6819 -148.8177 143.9632 -4.1727 1.1061 143.8893 -139.8195 2.9637 -35.3777 85.5718 -156.2751 37.3271 158.2765 -83.5704 178.8175 -60.2331 57.9201 32.1492 152.9281 -88.0157 -36.5942 84.1848 -156.759 179.5119 -59.7092 59.347 0.3845 -142.1816 139.0922 -3.4739 173.0249 -7.7623 99.5927 -81.1944 -38.1863 141.0266 -53.1279 127.1989 18.8252 -160.848 162.7402 -16.9329 -3.3221 179.56 177.4495 0.3316 57.2092 -62.0396 177.7483 -125.412 115.3392 -4.8729 55.1749 -122.6118 -64.3515 117.8618 174.7822 -3.0045 -176.7484 1.9282 1.0293 179.706 177.8494 -1.6403 0.122 -179.3677 178.4298 -1.4952 -0.2377 179.8373 -0.8288 -179.8567 178.659 -0.3689 -179.1235 0.1442 0.806 -179.9263 0.3727 -178.8799 179.4036 0.151 178.6394 -1.8976 0.1613 179.6243 -178.6702 1.8819 -0.1949 -179.6427 0.1097 179.8701 -179.3427 0.4177 -0.0426 -179.6763 179.3958 -0.2379 -0.3427 179.6243 179.8984 -0.1346 0.3087 -179.6583 179.94 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0675051593 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.171,1.9634,3.1451;-.7505,-.7629,4.0254;.9209,-.9325,2.6912;-1.035,-1.557,2.0467;.9765,1.5218,-.2847;1.6591,3.6079,-.651;.1258,-3.3948,-1.0464;2.8424,1.4511,-3.1206;-1.8333,2.748,-.7342;-1.6272,2.4115,.7011;-.5898,3.2606,-.0128;-1.7388,1.6785,-1.7945;-2.8523,3.8121,-1.0625;-1.3685,1.0322,1.1657;.7792,2.8394,-.3441;-.642,.7448,2.2352;2.2601,1.0141,-.6052;-.3805,-.633,2.7475;2.2383,-.4741,-.3575;2.5696,1.2796,-2.0159;1.1659,-1.2202,-.835;3.2787,-1.0786,.3255;1.1398,-2.5884,-.6173;3.2403,-2.4534,.5323;2.1799,-3.2107,.0693;-.9301,-2.8169,-1.7246;-.8001,-2.4991,-3.0682;-2.1131,-2.5819,-1.0428;-1.8745,-1.9251,-3.7331;-3.1836,-2.0132,-1.7207;-3.0652,-1.6777,-3.0623;-2.2064,2.9928,1.4144;-.6181,4.3155,.2316;-1.0939,.8419,-1.5371;-2.7333,1.2697,-1.979;-1.378,2.1018,-2.7331;-2.9136,4.5715,-.2826;-2.6016,4.3121,-1.9992;-3.842,3.367,-1.1768;-1.8298,.2168,.6195;3.0367,1.4879,.003;.3663,-.7316,-1.3745;4.1071,-.49,.6977;4.0451,-2.9394,1.067;2.1519,-4.2798,.2378;.1306,-2.6911,-3.587;-2.2036,-2.8508,.0011;-1.778,-1.6713,-4.7803;-4.1104,-1.8287,-1.1937;-3.8991,-1.2283,-3.5849; 0.000000 3.009461 0.000000 3.025658 2.145268 0.000000 3.879983 2.150998 2.151988 0.000000 3.550675 5.174831 3.857804 4.354335 0.000000 4.396541 6.839526 5.686048 6.419670 2.225335 0.000000 6.803035 5.780807 4.545866 3.780521 5.047445 7.179507 0.000000 6.830684 8.299141 6.568955 7.126267 3.395467 3.485846 5.929957 0.000000 4.436507 6.012770 5.732867 5.186887 3.098492 3.597664 6.455210 5.407292 0.000000 3.067196 4.679390 4.651423 4.232044 2.922712 3.749534 6.311882 5.958571 1.488589 0.000000 3.497757 5.702754 5.213062 5.258173 2.355956 2.363398 6.773035 4.971181 1.526210 1.518736 0.000000 5.303637 6.388142 5.832056 5.071305 3.110754 4.071341 5.456597 4.774644 1.508971 2.603410 2.645246 0.000000 5.501179 7.157899 7.130144 6.465013 4.528811 4.534742 7.797953 6.499176 1.509418 2.563784 2.554391 2.515511 0.000000 2.674971 3.432541 3.380666 2.755238 2.800434 4.370505 5.169637 6.023283 2.601882 1.478240 2.638326 3.052475 3.859305 0.000000 3.648533 5.865892 4.843574 5.323076 1.333583 1.207915 6.307534 3.727355 2.643084 2.658212 1.470189 3.129177 3.827594 3.187183 0.000000 1.724487 2.343044 2.337516 2.342728 3.094000 4.671459 5.338070 6.428403 3.774874 2.470214 3.374203 4.279396 5.016849 1.324504 3.613806 0.000000 4.396687 5.802066 4.055767 4.949849 1.417176 2.663011 4.918114 2.618632 4.447444 4.332502 3.676984 4.224613 5.845977 4.037823 2.364991 4.069749 0.000000 2.683981 1.336661 1.336603 1.331640 3.959662 5.804814 4.719920 7.011824 5.066051 3.874447 4.777385 5.274279 6.354953 2.500288 4.791720 1.493100 4.574593 0.000000 4.741681 5.312837 3.352717 4.203305 2.362410 4.133314 3.669857 3.421360 5.205941 4.938534 4.697299 4.745061 6.691965 4.195074 3.620493 4.062520 1.508734 4.065087 0.000000 5.732110 7.189730 5.456086 6.127361 2.365160 2.848335 5.363054 1.150745 4.815069 5.126049 4.233053 4.332519 6.059691 5.068849 2.904037 5.354660 1.468437 5.920462 2.436253 0.000000 5.192983 5.244550 3.546436 3.641689 2.803145 4.856787 2.419749 3.894916 4.975233 4.832271 4.882255 4.214355 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6.806401 4.962225 2.491502 4.297899 0.000000 8.799501 8.187942 8.430254 6.489577 6.561746 8.056715 5.256283 7.081346 5.522805 6.325185 6.817025 4.199990 5.960861 6.128391 7.123709 7.223651 7.212576 7.485675 7.008071 7.020214 5.799553 8.209542 6.042399 8.369057 7.400215 3.854472 3.401403 3.400305 2.152948 2.153140 1.083805 7.061244 7.694000 4.260304 3.387888 4.309857 6.992908 6.079061 5.440048 5.230307 8.282486 4.871839 9.138539 9.399708 7.801857 4.308547 4.305262 2.482775 2.482917 0.000000 C23H19ClF3NO3 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 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8217,-1.3677,-1.0241;-1.6818,-3.0327,-2.4235;-1.3911,-3.126,-.2741;.0214,-2.0356,-1.514;-.9228,.7332,1.4932;-2.3267,1.9124,2.801;3.2899,-1.3673,-.4255;1.1321,2.0055,3.8929;-1.7191,2.747,-.6981;-2.3537,1.4072,-.9387;-2.5306,2.097,.4345;-.2137,2.8897,-.5887;-2.3857,3.9448,-1.3496;-1.5724,.1648,-1.097;-1.9422,1.5963,1.6889;-2.102,-1.0537,-1.1786;-.2587,.1615,2.6435;-1.2875,-2.3018,-1.3489;.6439,-.9316,2.1132;.5079,1.2058,3.3425;1.5757,-.6018,1.1261;.5134,-2.24,2.5665;2.3656,-1.6041,.5785;1.3344,-3.2313,2.0206;2.2562,-2.9228,1.0277;3.305,-.0946,-1.0132;4.2044,.8553,-.5439;2.4426,.1761,-2.0706;4.2366,2.1118,-1.1502;2.4827,1.4348,-2.6685;3.3754,2.404,-2.2085;-3.2804,1.4145,-1.5032;-3.5067,2.5304,.6103;.2735,2.0464,-.1051;.2123,2.9996,-1.5893;.0288,3.7903,-.0177;-3.4678,3.8155,-1.4251;-2.1853,4.8525,-.7731;-1.9858,4.0872,-2.3583;-.4932,.2315,-1.1653;-.9991,-.2385,3.3387;1.6611,.4195,.7814;-.2199,-2.4855,3.3252;1.242,-4.2554,2.3626;2.8841,-3.687,.5857;4.8565,.6106,.2859;1.7508,-.5852,-2.4068;4.9325,2.8612,-.791;1.8115,1.6579,-3.4896;3.3993,3.3831,-2.6727; 0.1529055 0.1307253 0.1165804 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= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.45D-07 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 -1.14335250e-01 1.04700123e+00 -2.34379358e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006983368 0.010590846 0.007976124 -0.005079119 -0.003247794 0.017270202 0.016401590 -0.005672689 -0.000144983 -0.007123309 -0.010725440 -0.008431167 -0.010279143 -0.007805760 0.003823450 0.013936774 0.012975821 -0.004089456 -0.000274306 -0.012855829 0.002445998 0.001348131 0.000782882 -0.008070071 -0.004712350 -0.001092213 -0.004676700 -0.005990121 -0.003138977 0.005484099 0.006509775 0.007197943 0.000990299 0.000719734 -0.004101204 -0.002763557 -0.002545096 0.003508945 -0.000277460 -0.004011541 -0.001921008 -0.002608885 -0.012417963 0.001912580 0.003598387 -0.003731702 -0.002068949 -0.004154483 0.010798706 -0.003993841 -0.002349425 -0.003665886 0.010181384 -0.007725062 -0.000311739 0.000663573 0.000554285 0.001588616 0.000616160 0.003290913 -0.004168533 0.002698127 -0.003239044 0.004582995 0.002322297 0.002293361 0.006661892 0.003883677 0.002728349 0.003693884 -0.002166473 0.002394086 0.000816715 -0.004863775 0.001208574 -0.006569937 0.004020204 -0.003890394 0.003604812 -0.001409472 -0.003340195 -0.001699222 -0.001494326 0.004572213 0.000327955 0.001153014 -0.004836369 -0.004113362 0.001058175 0.002376563 -0.003865034 0.002046714 -0.002308263 0.000379416 -0.000041668 0.000479540 0.001349974 -0.000341319 -0.000569240 0.001684737 0.000591586 0.001674918 -0.001787117 -0.000541094 -0.000067292 0.000742078 0.001167044 -0.001283121 0.000128558 0.000899023 0.001462178 0.000892631 0.000556639 -0.002040277 -0.001786111 -0.001486083 -0.000114221 0.000886998 -0.001463453 0.000489313 -0.002031399 0.001168998 -0.000385158 0.000516949 -0.000277765 0.000814456 0.000605147 0.000812928 0.000267657 0.001145427 -0.000607970 0.000889340 -0.001298026 -0.000683131 -0.000606705 0.001300903 -0.000305771 0.001057477 0.001931229 0.000163737 0.001284592 0.000120352 0.000377153 -0.001508574 -0.001163756 0.000276585 0.000742410 -0.001034575 0.000679970 -0.000688682 0.017270202 0.004591427 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1928.49171929769 -1928.49172219979 -0.000002902097 -1928.49172218384 0.000000015945 -1928.49172224969 -0.000000065847 -1928.49172225049 -0.000000000802 -1928.49172225099 -0.000000000495 -1928.49172225112 -0.000000000136 -1928.49172225053 0.000000000593 -1928.49172225093 -0.000000000403 -1928.49172225 9 1.921687479035e+03 -1.144575501748e+04 4.136257478498e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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) PT433137.800S Tue Oct 8 02:36:16 2024 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 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.015869 -0.078496 -0.018119 -0.094240 0.205485 -0.322355 -0.079709 -0.331946 -0.260517 -0.091989 -0.085688 -0.885489 -0.128317 -0.394584 -0.096490 0.260373 0.523280 0.330067 0.708762 -0.459760 -0.015827 -0.572965 -0.576940 -0.103496 -0.098942 0.079289 -0.367468 -0.131716 -0.043986 -0.089914 -0.227700 0.218446 0.209082 0.129054 0.175191 0.179247 0.163402 0.172444 0.171368 0.240490 0.252585 0.216071 0.157667 0.170706 0.164961 0.171486 0.174754 0.167872 0.167792 0.162648 -0.00000 -101.57352 -24.72977 -24.72451 -24.72363 -19.19280 -19.17190 -19.13258 -14.33592 -10.44834 -10.32656 -10.29135 -10.25698 -10.24940 -10.23983 -10.23560 -10.21300 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0.85629 0.86022 0.86953 0.87235 0.87974 0.88082 0.89151 0.89284 0.89756 0.90347 0.91357 0.91733 0.92003 0.92146 0.92909 0.94027 0.94507 0.95712 0.95897 0.96986 0.96998 0.97861 0.98495 0.99330 0.99495 1.00091 1.01053 1.02007 1.02522 1.02975 1.03466 1.04114 1.04588 1.05114 1.06279 1.06615 1.07334 1.07617 1.08073 1.08754 1.09444 1.10576 1.10964 1.11560 1.12290 1.13368 1.14599 1.14767 1.15750 1.16852 1.17761 1.18509 1.18895 1.19685 1.20916 1.21386 1.21752 1.23333 1.23896 1.25671 1.25934 1.26937 1.27832 1.29050 1.30451 1.31368 1.31646 1.32456 1.33783 1.34995 1.36962 1.37295 1.37907 1.38481 1.38833 1.39664 1.40855 1.41556 1.43054 1.43360 1.44516 1.44736 1.45369 1.46652 1.47516 1.47804 1.48300 1.49005 1.49295 1.49881 1.51257 1.51749 1.52239 1.52285 1.52863 1.53443 1.54059 1.54542 1.55006 1.55369 1.56005 1.56921 1.57254 1.57572 1.58080 1.58481 1.58860 1.59191 1.60343 1.60461 1.61042 1.61742 1.62293 1.62320 1.63992 1.65094 1.65480 1.65913 1.66248 1.66913 1.67560 1.68268 1.68344 1.68606 1.69356 1.69988 1.70762 1.71494 1.71689 1.72895 1.73491 1.73723 1.75174 1.76035 1.76152 1.76490 1.77084 1.78123 1.79067 1.79632 1.80023 1.81056 1.81540 1.82552 1.83068 1.84065 1.84636 1.85447 1.85977 1.87698 1.87714 1.88826 1.89429 1.89905 1.90635 1.90988 1.92630 1.92740 1.93074 1.93702 1.94232 1.94645 1.95785 1.96564 1.96862 1.97856 1.98367 1.98917 1.99929 2.00202 2.00814 2.01450 2.02248 2.02542 2.03415 2.04040 2.04570 2.05131 2.05747 2.06685 2.07996 2.08555 2.08874 2.10171 2.10584 2.11292 2.11599 2.11916 2.12596 2.13256 2.14740 2.15337 2.16876 2.18546 2.19740 2.20020 2.21885 2.23393 2.23740 2.24615 2.26543 2.27335 2.29059 2.29923 2.30725 2.32568 2.33734 2.34196 2.35616 2.36516 2.39201 2.41460 2.41978 2.42709 2.43427 2.44703 2.45336 2.46438 2.47506 2.48530 2.48925 2.49845 2.50997 2.51668 2.53006 2.53687 2.55796 2.56539 2.58105 2.58881 2.61767 2.62259 2.63176 2.65366 2.65840 2.66439 2.67062 2.68070 2.69262 2.71663 2.71988 2.72978 2.73930 2.74620 2.75313 2.75521 2.76818 2.77113 2.77416 2.78216 2.78341 2.79022 2.79134 2.79895 2.80494 2.81088 2.81475 2.82183 2.82239 2.82803 2.83499 2.84517 2.84704 2.85479 2.85750 2.87537 2.88663 2.89225 2.89643 2.90247 2.90544 2.91165 2.92600 2.93410 2.94040 2.94114 2.95367 2.96142 2.97101 2.98138 2.98250 2.98490 3.00076 3.01606 3.03519 3.03725 3.04853 3.07370 3.07962 3.09525 3.11091 3.11778 3.12440 3.13243 3.14499 3.14864 3.16439 3.16594 3.18468 3.19294 3.20306 3.22450 3.23749 3.25499 3.26865 3.29497 3.32973 3.33612 3.34861 3.35515 3.38087 3.38442 3.40852 3.43374 3.44548 3.44960 3.53519 3.54567 3.55270 3.56393 3.58395 3.60578 3.63633 3.64099 3.66948 3.67827 3.69754 3.70572 3.71729 3.73952 3.74005 3.74405 3.76447 3.77252 3.78451 3.80005 3.81184 3.83208 3.85274 3.86707 3.89029 3.90243 3.92038 3.95467 3.99375 4.00736 4.01476 4.02522 4.03606 4.03776 4.09951 4.10217 4.11278 4.13827 4.15478 4.15814 4.16191 4.17611 4.18383 4.19471 4.19868 4.26073 4.31420 4.37678 4.55663 4.57838 4.65492 4.70938 4.84019 4.85650 4.92289 4.96678 5.10333 5.14298 5.17048 5.23528 5.45073 5.47105 5.65188 5.87690 5.88560 6.33114 6.37922 6.38935 6.41340 6.43602 6.47200 6.50200 6.73126 6.81796 9.81884 23.52033 23.61799 23.64548 23.68068 23.79523 23.81135 23.87857 23.88453 23.94987 23.95824 23.96761 23.97973 23.99092 24.00668 24.02919 24.07783 24.08244 24.09379 24.10084 24.18449 24.19698 24.22435 24.34641 25.92966 26.21924 26.73748 35.86979 49.94336 49.98999 50.01288 66.75914 66.78297 66.83207 215.81939 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 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.443068 -0.075900 -0.038135 -0.052655 0.167812 -0.328215 -0.092844 -0.325130 -0.157371 -0.029439 -0.213074 -0.800890 -0.165075 -0.078356 -0.066022 -0.092563 0.274026 -0.120818 0.591252 -0.365531 -0.085483 -0.504182 -0.509909 -0.051192 -0.015953 -0.260172 -0.175463 0.110078 -0.155267 -0.098087 -0.208459 0.212023 0.212573 0.136856 0.180725 0.171976 0.163795 0.173036 0.170362 0.209974 0.260303 0.232624 0.162939 0.172806 0.166930 0.166440 0.181862 0.169969 0.170316 0.164437 -0.00000 -3.49379264e-01 6.80923231e-01 -2.10092794e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8880 1.7307 -5.3400 5.6833 -191.3496 -184.2723 -205.9865 -3.8037 2.0957 -36.6136 2.5198 9.5972 -12.1170 -3.8037 2.0957 -36.6136 -54.5248 -43.2722 -123.4430 10.3306 30.2785 -23.5049 -31.0494 -91.5623 -46.0751 9.6697 -6258.9127 -4646.4882 -4184.0557 138.4573 189.7683 -53.9149 -205.8791 -62.7359 -337.7575 -1783.2466 -1906.7555 -1577.5525 -104.6503 -21.4438 25.5004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1928.4917223 2.727E-9 6.075E-6 14.0798962,-3.7557453,-10.3241509,-17.6368365,16.6213585,8.5099181 C01 [X(C23H19Cl1F3N1O3)] -2.1953386 0.1084733 0.4102954 -0.000000649 0.000000720 0.000001573 -0.000005007 -0.000004444 0.000011137 -0.000015572 -0.000002621 -0.000000750 -0.000004659 -0.000006507 -0.000008304 0.000012729 0.000003387 -0.000010632 -0.000005377 -0.000009109 0.000000088 0.000001654 0.000021571 0.000009156 0.000001433 0.000002304 0.000000619 0.000001926 -0.000007930 -0.000001617 0.000019845 -0.000004174 -0.000011542 -0.000010198 0.000009762 0.000010226 -0.000008291 0.000004013 0.000002090 -0.000000099 -0.000003403 0.000004157 -0.000020362 0.000004187 0.000011629 0.000006457 -0.000004917 -0.000002747 0.000000086 0.000000570 -0.000001122 -0.000013098 0.000006012 0.000006791 0.000020446 -0.000000215 -0.000017871 0.000019214 -0.000000414 0.000002103 -0.000012688 -0.000000594 0.000004723 -0.000003115 -0.000006711 -0.000001853 0.000000039 -0.000001102 -0.000000740 -0.000010106 -0.000009331 -0.000005884 -0.000003600 -0.000000718 -0.000002124 0.000002337 0.000004189 0.000000201 0.000008001 -0.000007871 0.000000321 -0.000001308 0.000005841 -0.000004993 0.000007470 -0.000000946 0.000007332 0.000002075 -0.000001259 -0.000001642 0.000000293 0.000000698 -0.000000058 0.000000169 0.000001328 0.000000358 -0.000000676 -0.000000041 0.000000546 -0.000001706 0.000000071 0.000003168 0.000000101 0.000002397 0.000002516 -0.000001314 -0.000001090 -0.000002352 0.000002224 0.000001136 0.000000928 -0.000001098 0.000001097 0.000001566 -0.000001593 0.000000938 0.000000269 -0.000000825 -0.000000316 0.000000750 0.000006084 -0.000001156 0.000000345 0.000001699 -0.000001481 0.000000555 0.000000328 0.000002896 -0.000003168 -0.000001768 0.000002069 0.000000350 0.000000496 0.000000082 -0.000001566 0.000001420 -0.000000763 -0.000002433 0.000000830 0.000000381 -0.000000706 0.000004643 0.000000659 0.000000655 0.000000759 0.000002035 -0.000000525 0.000000222 -0.000000179 -0.000000635 0.000000130 -0.000001049 -0.000000887 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4275,1.8369,3.7019;-1.0205,-1.1496,3.8989;.9779,-.852,3.1047;-.6001,-1.6088,1.8168;1.0062,1.5537,-.4235;1.715,3.6686,-.7343;.1185,-3.404,-1.1115;2.6727,1.3886,-3.3892;-1.8184,2.7683,-.6174;-1.4882,2.3911,.7984;-.5189,3.3012,.0078;-1.7772,1.7388,-1.7297;-2.904,3.8112,-.8103;-1.1227,1.0184,1.1998;.8305,2.8922,-.419;-.6972,.6759,2.4137;2.2898,1.0173,-.818;-.3404,-.7286,2.8013;2.2547,-.4583,-.4829;2.4989,1.2413,-2.2578;1.2192,-1.2338,-1.01;3.205,-1.0144,.367;1.1311,-2.5745,-.659;3.1139,-2.3717,.6896;2.0818,-3.1538,.1855;-.9397,-2.8172,-1.8197;-.9014,-2.8114,-3.2089;-2.0152,-2.284,-1.1167;-1.9699,-2.2522,-3.9112;-3.0768,-1.7273,-1.8282;-3.055,-1.7074,-3.2235;-2.006,2.9485,1.5721;-.5364,4.3466,.2879;-.9901,.9977,-1.6132;-2.7347,1.2134,-1.7712;-1.6259,2.2414,-2.6891;-2.9198,4.5362,.0068;-2.7507,4.3515,-1.749;-3.8823,3.3228,-.8548;-1.2124,.2202,.4729;3.088,1.5279,-.2758;.4859,-.7848,-1.6654;3.9975,-.4006,.7776;3.846,-2.8178,1.3523;1.9924,-4.2021,.444;-.0443,-3.2304,-3.7222;-2.0094,-2.3,-.0346;-1.9497,-2.2403,-4.9949;-3.9172,-1.3043,-1.2902;-3.88,-1.2686,-3.7726; Gaussian 16 GINC-CIBELES02 APULGAR Optimization CONF180 water EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] 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 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4275,1.8369,3.7019;-1.0205,-1.1496,3.8989;.9779,-.852,3.1047;-.6001,-1.6088,1.8168;1.0062,1.5537,-.4235;1.715,3.6686,-.7343;.1185,-3.404,-1.1115;2.6727,1.3886,-3.3892;-1.8184,2.7683,-.6174;-1.4882,2.3911,.7984;-.5189,3.3012,.0078;-1.7772,1.7388,-1.7297;-2.904,3.8112,-.8103;-1.1227,1.0184,1.1998;.8305,2.8922,-.419;-.6972,.6759,2.4137;2.2898,1.0173,-.818;-.3404,-.7286,2.8013;2.2547,-.4583,-.4829;2.4989,1.2413,-2.2578;1.2192,-1.2338,-1.01;3.205,-1.0144,.367;1.1311,-2.5745,-.659;3.1139,-2.3717,.6896;2.0818,-3.1538,.1855;-.9397,-2.8172,-1.8197;-.9014,-2.8114,-3.2089;-2.0152,-2.284,-1.1167;-1.9699,-2.2522,-3.9112;-3.0768,-1.7273,-1.8282;-3.055,-1.7074,-3.2235;-2.006,2.9485,1.5721;-.5364,4.3466,.2879;-.9901,.9977,-1.6132;-2.7347,1.2134,-1.7712;-1.6259,2.2414,-2.6891;-2.9198,4.5362,.0068;-2.7507,4.3515,-1.749;-3.8823,3.3228,-.8548;-1.2124,.2202,.4729;3.088,1.5279,-.2758;.4859,-.7848,-1.6654;3.9975,-.4006,.7776;3.846,-2.8178,1.3523;1.9924,-4.2021,.444;-.0443,-3.2304,-3.7222;-2.0094,-2.3,-.0346;-1.9497,-2.2403,-4.9949;-3.9172,-1.3043,-1.2902;-3.88,-1.2686,-3.7726; Optimization CONF180 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.755 1.3582 1.3584 1.3458 1.35 1.4461 1.2184 1.385 1.402 1.1541 1.5019 1.5375 1.5161 1.5177 1.5469 1.4762 1.0851 1.4732 1.0824 1.0874 1.093 1.0936 1.0925 1.0938 1.0943 1.3311 1.0834 1.5001 1.5136 1.472 1.0916 1.3969 1.3908 1.3887 1.0812 1.3981 1.0833 1.3974 1.3895 1.0836 1.0834 1.3897 1.3911 1.3955 1.0834 1.394 1.0822 1.3954 1.0839 1.3956 1.0837 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.9613 117.7908 121.0037 116.7215 120.7126 114.7127 113.1284 122.9753 115.9933 122.0723 111.1762 113.6955 124.0644 115.2365 123.9642 115.2072 110.973 113.826 109.2943 109.5929 108.0925 107.8834 107.9835 111.7958 110.3789 109.7492 108.4278 108.2801 108.1089 124.4985 118.8321 116.665 122.4455 113.2935 124.2602 123.2496 113.1534 123.5421 106.2982 109.6614 109.8774 111.6044 111.281 108.1096 106.0989 106.9673 112.3315 106.9319 111.9357 112.1766 118.3473 120.6133 121.0015 119.1816 120.0663 120.7387 118.9888 120.3276 120.6817 122.8222 116.5234 120.6544 120.7372 119.7864 119.4693 119.4193 119.2867 121.2899 119.0718 119.253 121.658 118.925 119.5892 121.4836 118.9432 119.7012 121.3533 120.2496 119.5593 120.1907 120.2664 119.5397 120.1929 119.9569 120.0224 120.0207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 8 8 20 20 17 17 12 12 -1 -2 180.6869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6302 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 -0.0761 -179.756 169.9753 -69.239 49.4574 -7.8009 172.1269 95.7409 -85.7439 -0.6819 -148.8177 143.9632 -4.1727 1.1061 143.8893 -139.8195 2.9637 -35.3777 85.5718 -156.2751 37.3271 158.2765 -83.5704 178.8175 -60.2331 57.9201 32.1492 152.9281 -88.0157 -36.5942 84.1848 -156.759 179.5119 -59.7092 59.347 0.3845 -142.1816 139.0922 -3.4739 173.0249 -7.7623 99.5927 -81.1944 -38.1863 141.0266 -53.1279 127.1989 18.8252 -160.848 162.7402 -16.9329 -3.3221 179.56 177.4495 0.3316 57.2092 -62.0396 177.7483 -125.412 115.3392 -4.8729 55.1749 -122.6118 -64.3515 117.8618 174.7822 -3.0045 -176.7484 1.9282 1.0293 179.706 177.8494 -1.6403 0.122 -179.3677 178.4298 -1.4952 -0.2377 179.8373 -0.8288 -179.8567 178.659 -0.3689 -179.1235 0.1442 0.806 -179.9263 0.3727 -178.8799 179.4036 0.151 178.6394 -1.8976 0.1613 179.6243 -178.6702 1.8819 -0.1949 -179.6427 0.1097 179.8701 -179.3427 0.4177 -0.0426 -179.6763 179.3958 -0.2379 -0.3427 179.6243 179.8984 -0.1346 0.3087 -179.6583 179.94 -0.027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00133 0.00166 0.00208 0.00263 0.00487 0.00653 0.01271 0.01508 0.01623 0.01727 0.01738 0.01761 0.01809 0.01830 0.01866 0.01927 0.02049 0.02115 0.02175 0.02258 0.02272 0.02328 0.02405 0.02479 0.02581 0.02644 0.02724 0.02903 0.02939 0.02976 0.03051 0.03125 0.03290 0.03643 0.04287 0.04428 0.04493 0.04561 0.04663 0.05845 0.06109 0.06214 0.07114 0.07743 0.08171 0.09210 0.10076 0.10553 0.10743 0.10858 0.10978 0.11122 0.11434 0.11577 0.11902 0.12021 0.12088 0.12101 0.12164 0.12264 0.12406 0.12448 0.12629 0.13828 0.14379 0.14701 0.14969 0.15783 0.15884 0.16924 0.17528 0.17759 0.17982 0.18091 0.18350 0.19034 0.19339 0.19456 0.19868 0.20730 0.20872 0.21527 0.21906 0.22063 0.22702 0.23506 0.24017 0.24335 0.24975 0.25752 0.26236 0.27641 0.28818 0.28830 0.29283 0.30007 0.31758 0.31785 0.32096 0.32510 0.33067 0.33204 0.33403 0.33554 0.33629 0.33858 0.34175 0.34365 0.35113 0.35214 0.35529 0.35625 0.35659 0.35705 0.35818 0.35889 0.35921 0.36021 0.36026 0.36104 0.36209 0.36599 0.36858 0.38146 0.39465 0.40736 0.40968 0.42820 0.43798 0.44122 0.46113 0.46302 0.46473 0.47256 0.50047 0.50298 0.51065 0.61441 0.68749 0.76851 0.79062 1.20757 1.28681 Angle between quadratic step and forces= 83.36 degrees. 1 2 3 0.00150514 0.00000182 0.00000000 0.00000053 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.31648 2.56656 2.56703 2.54325 2.55108 2.73268 2.30244 2.61735 2.64938 2.18090 2.83818 2.90537 2.86502 2.86812 2.92314 2.78956 2.05050 2.78398 2.04544 2.05488 2.06543 2.06656 2.06445 2.06705 2.06801 2.51550 2.04727 2.83470 2.86032 2.78172 2.06288 2.63981 2.62830 2.62420 2.04317 2.64202 2.04718 2.64066 2.62582 2.04774 2.04731 2.62623 2.62877 2.63715 2.04732 2.63430 2.04513 2.63695 2.04836 2.63739 2.04799 2.04809 2.07627 2.05584 2.11191 2.03717 2.10683 2.00211 1.97446 2.14632 2.02446 2.13056 1.94039 1.98436 2.16533 2.01126 2.16358 2.01075 1.93684 1.98664 1.90754 1.91276 1.88657 1.88292 1.88467 1.95120 1.92647 1.91549 1.89242 1.88984 1.88686 2.17291 2.07401 2.03619 2.13708 1.97735 2.16875 2.15111 1.97490 2.15622 1.85525 1.91395 1.91772 1.94786 1.94222 1.88687 1.85178 1.86693 1.96055 1.86631 1.95365 1.95785 2.06555 2.10510 2.11188 2.08011 2.09555 2.10729 2.07675 2.10011 2.10629 2.14365 2.03372 2.10582 2.10726 2.09067 2.08513 2.08426 2.08195 2.11691 2.07820 2.08136 2.12333 2.07563 2.08722 2.12029 2.07595 2.08918 2.11801 2.09875 2.08670 2.09772 2.09904 2.08636 2.09776 2.09364 2.09479 2.09476 3.15358 3.11768 -0.00133 -3.13733 2.96663 -1.20845 0.86320 -0.13615 3.00418 1.67099 -1.49651 -0.01190 -2.59736 2.51263 -0.07283 0.01930 2.51134 -2.44031 0.05173 -0.61746 1.49351 -2.72752 0.65148 2.76245 -1.45858 3.12095 -1.05127 1.01090 0.56111 2.66910 -1.53616 -0.63869 1.46930 -2.73596 3.13307 -1.04212 1.03580 0.00671 -2.48154 2.42762 -0.06063 3.01985 -0.13548 1.73822 -1.41711 -0.66648 2.46138 -0.92726 2.22004 0.32856 -2.80733 2.84035 -0.29554 -0.05798 3.13391 3.09708 0.00579 0.99849 -1.08280 3.10229 -2.18885 2.01305 -0.08505 0.96298 -2.13998 -1.12315 2.05708 3.05053 -0.05244 -3.08484 0.03365 0.01797 3.13646 3.10406 -0.02863 0.00213 -3.13056 3.11419 -0.02610 -0.00415 3.13875 -0.01447 -3.13909 3.11819 -0.00644 -3.12630 0.00252 0.01407 -3.14031 0.00650 -3.12204 3.13118 0.00264 3.11785 -0.03312 0.00282 3.13504 -3.11838 0.03285 -0.00340 -3.13536 0.00192 3.13933 -3.13012 0.00729 -0.00074 -3.13594 3.13105 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-0.00003 -0.00008 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00006 -0.00006 0.00004 -0.00001 0.00004 0.00005 -0.00002 -0.00002 -0.00004 -0.00000 0.00003 0.00004 -0.00013 0.00010 0.00002 0.00001 -0.00005 0.00003 -0.00003 0.00000 0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00006 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00069 -0.00083 0.00064 0.00056 0.00060 0.00188 0.00165 -0.00155 -0.00142 -0.00050 -0.00016 -0.00041 -0.00008 0.00034 -0.00005 0.00032 -0.00007 0.00006 0.00010 0.00015 -0.00007 -0.00003 0.00002 -0.00002 0.00002 0.00007 0.00007 0.00007 0.00006 0.00010 0.00010 0.00009 0.00013 0.00013 0.00012 0.00035 -0.00010 0.00054 0.00009 0.00069 0.00077 0.00054 0.00062 0.00035 0.00043 -0.00153 -0.00167 -0.00157 -0.00171 -0.00114 -0.00129 -0.00006 -0.00004 -0.00013 -0.00012 -0.00037 -0.00035 -0.00039 -0.00039 -0.00036 -0.00041 0.00060 0.00092 0.00072 0.00104 0.00064 0.00095 0.00034 0.00023 0.00002 -0.00008 -0.00031 -0.00029 0.00001 0.00004 -0.00028 -0.00004 -0.00017 0.00007 -0.00003 -0.00004 -0.00005 -0.00007 0.00025 0.00026 0.00003 0.00004 0.00001 -0.00001 0.00002 0.00001 0.00011 0.00011 -0.00002 -0.00002 -0.00011 -0.00008 0.00002 0.00005 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00004 -0.00004 0.00000 0.00003 0.00001 0.00004 -0.00001 -0.00003 -0.00000 -0.00003 0.00001 0.00005 -0.00005 0.00000 -0.00002 -0.00002 -0.00002 -0.00008 -0.00002 -0.00000 0.00004 0.00002 -0.00000 -0.00002 -0.00011 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00011 0.00008 0.00003 -0.00002 -0.00009 0.00026 -0.00005 -0.00004 -0.00033 0.00002 0.00015 0.00004 0.00007 -0.00004 0.00008 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00010 -0.00003 -0.00008 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00006 -0.00006 0.00004 -0.00001 0.00004 0.00005 -0.00002 -0.00002 -0.00004 -0.00000 0.00003 0.00004 -0.00013 0.00010 0.00002 0.00001 -0.00005 0.00003 -0.00003 0.00000 0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00006 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00069 -0.00083 0.00064 0.00056 0.00060 0.00188 0.00165 -0.00155 -0.00142 -0.00050 -0.00016 -0.00041 -0.00008 0.00034 -0.00005 0.00032 -0.00007 0.00006 0.00010 0.00015 -0.00007 -0.00003 0.00002 -0.00002 0.00002 0.00007 0.00007 0.00007 0.00006 0.00010 0.00010 0.00009 0.00013 0.00013 0.00012 0.00035 -0.00010 0.00054 0.00009 0.00069 0.00077 0.00054 0.00062 0.00035 0.00043 -0.00153 -0.00167 -0.00157 -0.00171 -0.00114 -0.00129 -0.00006 -0.00004 -0.00013 -0.00012 -0.00037 -0.00035 -0.00039 -0.00039 -0.00036 -0.00041 0.00060 0.00092 0.00072 0.00104 0.00064 0.00095 0.00034 0.00023 0.00002 -0.00008 -0.00031 -0.00029 0.00001 0.00004 -0.00028 -0.00004 -0.00017 0.00007 -0.00003 -0.00004 -0.00005 -0.00007 0.00025 0.00026 0.00003 0.00004 0.00001 -0.00001 0.00002 0.00001 0.00011 0.00011 -0.00002 -0.00002 -0.00011 -0.00008 0.00002 0.00005 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00004 -0.00004 0.00000 0.00003 0.00001 0.00004 -0.00001 -0.00003 -0.00000 -0.00003 3.31648 2.56662 2.56698 2.54325 2.55106 2.73266 2.30242 2.61727 2.64936 2.18090 2.83822 2.90539 2.86502 2.86811 2.92303 2.78953 2.05051 2.78402 2.04544 2.05490 2.06544 2.06656 2.06445 2.06706 2.06801 2.51550 2.04727 2.83473 2.86031 2.78171 2.06287 2.63982 2.62828 2.62418 2.04319 2.64203 2.04718 2.64068 2.62581 2.04774 2.04731 2.62625 2.62875 2.63714 2.04732 2.63432 2.04511 2.63696 2.04836 2.63738 2.04799 2.04809 2.07628 2.05583 2.11190 2.03720 2.10672 2.00220 1.97449 2.14630 2.02437 2.13082 1.94034 1.98432 2.16500 2.01127 2.16373 2.01079 1.93691 1.98659 1.90762 1.91274 1.88658 1.88289 1.88468 1.95121 1.92649 1.91549 1.89241 1.88985 1.88684 2.17301 2.07399 2.03611 2.13708 1.97733 2.16876 2.15113 1.97492 2.15618 1.85520 1.91389 1.91776 1.94785 1.94226 1.88692 1.85176 1.86691 1.96052 1.86631 1.95368 1.95789 2.06542 2.10520 2.11189 2.08012 2.09551 2.10732 2.07671 2.10011 2.10632 2.14366 2.03374 2.10579 2.10728 2.09066 2.08512 2.08427 2.08194 2.11690 2.07825 2.08130 2.12334 2.07563 2.08722 2.12029 2.07594 2.08919 2.11801 2.09875 2.08671 2.09772 2.09904 2.08636 2.09776 2.09365 2.09478 2.09476 3.15360 3.11771 -0.00202 -3.13816 2.96727 -1.20789 0.86380 -0.13427 3.00584 1.66945 -1.49793 -0.01240 -2.59752 2.51222 -0.07290 0.01965 2.51129 -2.44000 0.05165 -0.61739 1.49361 -2.72737 0.65142 2.76242 -1.45856 3.12093 -1.05125 1.01096 0.56118 2.66917 -1.53611 -0.63859 1.46940 -2.73587 3.13321 -1.04199 1.03592 0.00706 -2.48164 2.42816 -0.06054 3.02054 -0.13471 1.73876 -1.41649 -0.66613 2.46181 -0.92878 2.21837 0.32699 -2.80904 2.83921 -0.29682 -0.05804 3.13387 3.09694 0.00567 0.99812 -1.08314 3.10190 -2.18924 2.01269 -0.08545 0.96359 -2.13906 -1.12242 2.05812 3.05116 -0.05149 -3.08451 0.03388 0.01799 3.13638 3.10374 -0.02892 0.00214 -3.13052 3.11391 -0.02614 -0.00432 3.13882 -0.01449 -3.13914 3.11814 -0.00651 -3.12604 0.00278 0.01410 -3.14027 0.00651 -3.12205 3.13121 0.00265 3.11795 -0.03301 0.00279 3.13501 -3.11850 0.03276 -0.00338 -3.13531 0.00193 3.13933 -3.13011 0.00729 -0.00075 -3.13595 3.13101 -0.00419 -0.00598 3.13507 3.13983 -0.00231 0.00538 -3.13566 3.14054 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.007982 0.001505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.087259e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3459.3663916191 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 -0.0665845938 PCM SMD-Coulomb. 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8217,-1.3677,-1.0241;-1.6818,-3.0327,-2.4235;-1.3911,-3.126,-.2741;.0214,-2.0356,-1.514;-.9228,.7332,1.4932;-2.3267,1.9124,2.801;3.2899,-1.3673,-.4255;1.1321,2.0055,3.8929;-1.7191,2.747,-.6981;-2.3537,1.4072,-.9387;-2.5306,2.097,.4345;-.2137,2.8897,-.5887;-2.3857,3.9448,-1.3496;-1.5724,.1648,-1.097;-1.9422,1.5963,1.6889;-2.102,-1.0537,-1.1786;-.2587,.1615,2.6435;-1.2875,-2.3018,-1.3489;.6439,-.9316,2.1132;.5079,1.2058,3.3425;1.5757,-.6018,1.1261;.5134,-2.24,2.5665;2.3656,-1.6041,.5785;1.3344,-3.2313,2.0206;2.2562,-2.9228,1.0277;3.305,-.0946,-1.0132;4.2044,.8553,-.5439;2.4426,.1761,-2.0706;4.2366,2.1118,-1.1502;2.4827,1.4348,-2.6685;3.3754,2.404,-2.2085;-3.2804,1.4145,-1.5032;-3.5067,2.5304,.6103;.2735,2.0464,-.1051;.2123,2.9996,-1.5893;.0288,3.7903,-.0177;-3.4678,3.8155,-1.4251;-2.1853,4.8525,-.7731;-1.9858,4.0872,-2.3583;-.4932,.2315,-1.1653;-.9991,-.2385,3.3387;1.6611,.4195,.7814;-.2199,-2.4855,3.3252;1.242,-4.2554,2.3626;2.8841,-3.687,.5857;4.8565,.6106,.2859;1.7508,-.5852,-2.4068;4.9325,2.8612,-.791;1.8115,1.6579,-3.4896;3.3993,3.3831,-2.6727; 0.1529055 0.1307253 0.1165804 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= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.45D-07 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.49172225116 -1928.49172225106 0.000000000095 -1928.49172225 2 1.921687479060e+03 -1.144575501714e+04 4.136257478141e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15454 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 7.93D-14 1.00D-09 XBig12= 3.44D+02 6.03D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.93D-14 1.00D-09 XBig12= 5.77D+01 8.69D-01. 150 vectors produced by pass 2 Test12= 7.93D-14 1.00D-09 XBig12= 9.50D-01 6.56D-02. 150 vectors produced by pass 3 Test12= 7.93D-14 1.00D-09 XBig12= 4.83D-03 5.10D-03. 150 vectors produced by pass 4 Test12= 7.93D-14 1.00D-09 XBig12= 1.37D-05 2.41D-04. 143 vectors produced by pass 5 Test12= 7.93D-14 1.00D-09 XBig12= 2.48D-08 8.29D-06. 62 vectors produced by pass 6 Test12= 7.93D-14 1.00D-09 XBig12= 3.98D-11 3.71D-07. 3 vectors produced by pass 7 Test12= 7.93D-14 1.00D-09 XBig12= 5.79D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 958 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 421.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.490 18.264 475.193 -9.347 -15.652 396.684 414.807 25.463 495.704 -9.402 -7.972 416.436 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT131851S Tue Oct 8 07:12:46 2024 -101.57352 -24.72977 -24.72451 -24.72363 -19.19280 -19.17190 -19.13258 -14.33592 -10.44834 -10.32656 -10.29135 -10.25698 -10.24940 -10.23983 -10.23560 -10.21300 -10.20923 -10.20563 -10.20394 -10.20314 -10.18501 -10.18380 -10.18212 -10.18203 -10.18164 -10.18116 -10.18075 -10.18017 -10.17746 -10.16005 -10.15854 -9.48805 -7.25273 -7.24282 -7.24248 -1.33256 -1.24680 -1.24037 -1.13501 -1.08643 -1.04483 -0.93541 -0.91086 -0.89147 -0.87970 -0.86342 -0.81703 -0.79631 -0.76998 -0.75801 -0.75392 -0.74832 -0.73729 -0.72579 -0.69422 -0.67782 -0.64775 -0.64297 -0.62420 -0.62128 -0.61500 -0.61085 -0.60745 -0.59100 -0.56078 -0.55713 -0.55050 -0.54730 -0.51791 -0.50934 -0.50706 -0.49458 -0.49020 -0.48735 -0.48296 -0.48013 -0.47720 -0.46814 -0.46002 -0.45342 -0.45286 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.443068 -0.075900 -0.038135 -0.052655 0.167812 -0.328215 -0.092844 -0.325130 -0.157371 -0.029439 -0.213074 -0.800890 -0.165075 -0.078356 -0.066022 -0.092564 0.274026 -0.120817 0.591252 -0.365531 -0.085483 -0.504182 -0.509909 -0.051192 -0.015953 -0.260172 -0.175463 0.110078 -0.155267 -0.098087 -0.208459 0.212023 0.212573 0.136856 0.180725 0.171976 0.163795 0.173036 0.170362 0.209975 0.260303 0.232624 0.162939 0.172806 0.166930 0.166440 0.181862 0.169969 0.170316 0.164437 -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 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C 0.443068 -0.075900 -0.038135 -0.052655 0.167812 -0.328215 -0.092844 -0.325130 -0.157371 0.182585 -0.000500 -0.311332 0.342118 0.131619 -0.066022 -0.092564 0.534329 -0.120817 0.591252 -0.365531 0.147141 -0.341243 -0.509909 0.121614 0.150978 -0.260172 -0.009022 0.291940 0.014702 0.072229 -0.044022 -0.00000 -3.49379190e-01 6.80923312e-01 -2.10092788e+00 3.91489730e+02 1.82644397e+01 4.75192562e+02 -9.34741636e+00 -1.56519846e+01 3.96683694e+02 -4.7023 -2.0528 -0.0013 -0.0009 -0.0006 6.8585 16.8210 18.5431 26.6795 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 16.7028 18.2699 26.4903 38.5135 40.6594 43.6484 52.4331 58.6639 63.3287 68.1862 69.6245 101.3408 105.4743 127.9370 137.2821 174.9254 176.4887 201.1091 215.5324 217.6892 229.2408 235.2450 249.8593 268.3101 281.7679 284.7802 305.0780 323.2414 365.6294 370.2266 390.6810 402.6617 409.7299 424.9397 438.2519 463.9384 472.6563 477.6909 487.4811 488.8841 535.0942 545.0735 579.1845 592.5823 614.0976 617.0120 627.0645 630.8186 643.8293 651.2053 670.8191 706.1134 706.7314 714.9683 731.9813 763.9448 792.1983 799.5050 807.3908 822.3092 847.3022 856.8493 874.8465 903.2520 907.2816 918.7555 930.6261 934.7179 941.9856 963.3699 975.3023 985.8850 993.0303 994.4998 1008.9312 1011.3511 1014.2033 1015.8447 1019.6231 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0.000000328 0.000002896 -0.000003168 -0.000001768 0.000002069 0.000000349 0.000000496 0.000000082 -0.000001566 0.000001420 -0.000000764 -0.000002433 0.000000829 0.000000381 -0.000000706 0.000004642 0.000000659 0.000000655 0.000000759 0.000002035 -0.000000524 0.000000221 -0.000000178 -0.000000634 0.000000130 -0.000001049 -0.000000886 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4275,1.8369,3.7019;-1.0205,-1.1496,3.8989;.9779,-.852,3.1047;-.6001,-1.6088,1.8168;1.0062,1.5537,-.4235;1.715,3.6686,-.7343;.1185,-3.404,-1.1115;2.6727,1.3886,-3.3892;-1.8184,2.7683,-.6174;-1.4882,2.3911,.7984;-.5189,3.3012,.0078;-1.7772,1.7388,-1.7297;-2.904,3.8112,-.8103;-1.1227,1.0184,1.1998;.8305,2.8922,-.419;-.6972,.6759,2.4137;2.2898,1.0173,-.818;-.3404,-.7286,2.8013;2.2547,-.4583,-.4829;2.4989,1.2413,-2.2578;1.2192,-1.2338,-1.01;3.205,-1.0144,.367;1.1311,-2.5745,-.659;3.1139,-2.3717,.6896;2.0818,-3.1538,.1855;-.9397,-2.8172,-1.8197;-.9014,-2.8114,-3.2089;-2.0152,-2.284,-1.1167;-1.9699,-2.2522,-3.9112;-3.0768,-1.7273,-1.8282;-3.055,-1.7074,-3.2235;-2.006,2.9485,1.5721;-.5364,4.3466,.2879;-.9901,.9977,-1.6132;-2.7347,1.2134,-1.7712;-1.6259,2.2414,-2.6891;-2.9198,4.5362,.0068;-2.7507,4.3515,-1.749;-3.8823,3.3228,-.8548;-1.2124,.2202,.4729;3.088,1.5279,-.2758;.4859,-.7848,-1.6654;3.9975,-.4006,.7776;3.846,-2.8178,1.3523;1.9924,-4.2021,.444;-.0443,-3.2304,-3.7222;-2.0094,-2.3,-.0346;-1.9497,-2.2403,-4.9949;-3.9172,-1.3043,-1.2902;-3.88,-1.2686,-3.7726; Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4275,1.8369,3.7019;-1.0205,-1.1496,3.8989;.9779,-.852,3.1047;-.6001,-1.6088,1.8168;1.0062,1.5537,-.4235;1.715,3.6686,-.7343;.1185,-3.404,-1.1115;2.6727,1.3886,-3.3892;-1.8184,2.7683,-.6174;-1.4882,2.3911,.7984;-.5189,3.3012,.0078;-1.7772,1.7388,-1.7297;-2.904,3.8112,-.8103;-1.1227,1.0184,1.1998;.8305,2.8922,-.419;-.6972,.6759,2.4137;2.2898,1.0173,-.818;-.3404,-.7286,2.8013;2.2547,-.4583,-.4829;2.4989,1.2413,-2.2578;1.2192,-1.2338,-1.01;3.205,-1.0144,.367;1.1311,-2.5745,-.659;3.1139,-2.3717,.6896;2.0818,-3.1538,.1855;-.9397,-2.8172,-1.8197;-.9014,-2.8114,-3.2089;-2.0152,-2.284,-1.1167;-1.9699,-2.2522,-3.9112;-3.0768,-1.7273,-1.8282;-3.055,-1.7074,-3.2235;-2.006,2.9485,1.5721;-.5364,4.3466,.2879;-.9901,.9977,-1.6132;-2.7347,1.2134,-1.7712;-1.6259,2.2414,-2.6891;-2.9198,4.5362,.0068;-2.7507,4.3515,-1.749;-3.8823,3.3228,-.8548;-1.2124,.2202,.4729;3.088,1.5279,-.2758;.4859,-.7848,-1.6654;3.9975,-.4006,.7776;3.846,-2.8178,1.3523;1.9924,-4.2021,.444;-.0443,-3.2304,-3.7222;-2.0094,-2.3,-.0346;-1.9497,-2.2403,-4.9949;-3.9172,-1.3043,-1.2902;-3.88,-1.2686,-3.7726; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF180 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3459.3663916191 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 -0.0665845938 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.051187 0.000000 3.092228 2.170969 0.000000 3.931396 2.173178 2.172882 0.000000 4.376608 5.486271 4.270411 4.195325 0.000000 5.256008 7.222573 5.976393 6.302300 2.252061 0.000000 7.136787 5.611057 5.002769 3.509174 5.083328 7.260360 0.000000 7.752158 8.555650 7.075519 6.840915 3.405851 3.628253 5.889016 0.000000 4.632324 6.031888 5.897414 5.154434 3.080767 3.648168 6.487842 5.454958 0.000000 3.140487 4.729605 4.681713 4.221994 2.901053 3.773753 6.309697 5.987799 1.501898 0.000000 3.974784 5.933177 5.392609 5.233297 2.359178 2.382401 6.827814 5.038278 1.537454 1.546859 0.000000 5.597601 6.371561 6.137894 5.016932 3.080171 4.112158 5.515791 4.762157 1.516101 2.626789 2.653920 0.000000 5.512835 7.094691 7.220956 6.448748 4.531646 4.621829 7.828482 6.604532 1.517745 2.570839 2.572627 2.531756 0.000000 2.722824 3.463540 3.397007 2.748811 2.730214 4.337870 5.142005 5.966683 2.616899 1.476170 2.645146 3.086919 3.874713 0.000000 4.436049 6.197393 5.143679 5.225389 1.349973 1.218397 6.374047 3.804784 2.659233 2.666354 1.473221 3.138154 3.865813 3.153885 0.000000 1.755004 2.375505 2.370213 2.363366 3.423727 4.968402 5.453256 6.748172 3.850015 2.485341 3.565448 4.411764 5.009451 1.331146 3.907731 0.000000 5.337184 6.156609 4.539076 4.710688 1.446071 2.714223 4.934439 2.625882 4.470324 4.332839 3.713124 4.229914 5.897649 3.964508 2.409168 4.413967 0.000000 2.720382 1.358166 1.358415 1.345829 4.173932 6.005072 4.762156 7.203014 5.108802 3.880946 4.906622 5.355551 6.342375 2.495755 4.985171 1.500061 4.802705 0.000000 5.474928 5.514113 3.828311 3.842170 2.368687 4.169689 3.692642 3.468766 5.198013 4.875475 4.697658 4.757946 6.704395 4.052085 3.641226 4.288427 1.513618 4.194476 0.000000 6.666090 7.483851 5.954125 5.859106 2.385452 2.971132 5.344018 1.154082 4.864307 5.153531 4.299229 4.337148 6.155572 5.012063 2.981627 5.688376 1.472021 6.126705 2.469539 0.000000 5.860247 5.396388 4.139395 3.382527 2.856467 4.935095 2.435529 3.827515 5.039586 4.872367 4.962170 4.281648 6.518648 3.929396 4.186158 4.363623 2.500071 4.148910 1.396926 3.052918 0.000000 5.696235 5.508920 3.532936 4.115109 3.472009 5.036265 4.173997 4.490671 6.364912 5.814608 5.711490 6.066128 7.873552 4.853375 4.638717 4.719493 2.523802 4.310189 1.390837 3.532154 2.426365 0.000000 6.395883 5.237846 4.142001 3.171714 4.136788 6.270781 1.385043 5.053289 6.102972 5.800177 6.139314 5.311212 7.555289 4.630768 5.480189 4.832146 3.777381 4.188866 2.402390 4.357347 1.388668 2.790534 0.000000 6.271239 5.374672 3.564421 3.955575 4.592435 6.361638 3.644409 5.565117 7.242592 6.623873 6.770850 6.831661 8.757497 5.449991 5.843963 5.175457 3.799664 4.369400 2.402890 4.703083 2.788028 1.398095 2.406440 0.000000 6.600654 5.237431 3.877962 3.498711 4.867090 6.893918 2.366346 5.810396 7.136322 6.623187 6.961511 6.518999 8.623320 5.357721 6.203659 5.230149 4.295162 4.311735 2.782479 5.045824 2.420707 2.423070 1.397379 1.389525 0.000000 7.239582 5.957375 5.638202 3.847101 4.984124 7.091696 1.401989 5.762123 5.780615 5.855121 6.399448 4.633276 6.986689 4.884994 6.139510 5.493889 5.112465 5.106378 4.190008 5.337359 2.797172 5.020973 2.386343 4.788161 3.641965 0.000000 8.342097 7.300485 6.872619 5.176410 5.518334 7.413509 2.406332 5.517884 6.220078 6.593104 6.917962 4.864120 7.322745 5.844069 6.581360 6.619437 5.528077 6.385543 4.788489 5.375017 3.438236 5.733977 3.269464 5.613729 4.532017 1.389742 0.000000 6.536139 5.237620 5.369284 3.326248 4.933260 7.035163 2.409725 6.374003 5.080653 5.079559 5.890503 4.076185 6.167272 4.131382 5.947893 4.791843 5.433285 4.535909 4.686849 5.840011 3.402279 5.573392 3.192657 5.438486 4.386058 1.391086 2.428132 0.000000 8.778361 7.944533 7.737786 5.924612 5.958751 7.663393 3.677787 5.922997 6.006464 6.631240 6.950218 4.552467 6.874126 6.126775 6.819309 7.085097 6.197019 7.073493 5.728787 5.908300 4.430000 6.827448 4.505212 6.857543 5.832011 2.398940 1.395522 2.795064 0.000000 7.092533 6.112441 6.445175 4.408445 5.423031 7.298883 3.678977 6.723286 4.822803 5.136537 5.932962 3.703069 5.633891 4.530556 6.212301 5.425090 6.111813 5.469657 5.643183 6.331280 4.401027 6.692369 4.448786 6.714094 5.718526 2.399020 2.795356 1.394012 2.416601 0.000000 8.211393 7.428280 7.552617 5.607247 5.913387 7.605928 4.172479 6.512982 5.324703 5.952188 6.477642 3.967480 6.025064 5.543401 6.642176 6.558778 6.463538 6.680187 6.104429 6.361773 4.836600 7.249719 4.985163 7.335385 6.332457 2.770676 2.420053 2.419149 1.395411 1.395645 0.000000 2.874582 4.814534 5.069107 4.775454 3.873102 4.436614 7.215865 6.995550 2.204895 1.085080 2.186966 3.523815 2.688269 2.154970 3.466038 2.754220 5.281675 4.219701 5.829472 6.154372 5.878784 6.656657 6.732191 7.436164 7.474646 6.773837 7.566658 5.882886 7.557490 5.879745 6.765769 0.000000 4.238690 6.594186 6.103556 6.148893 3.268942 2.563812 7.903110 5.706934 2.225845 2.233948 1.082400 3.522871 2.664293 3.500378 2.117423 4.244925 4.504997 5.666914 5.609993 5.033538 5.992278 6.537981 7.181850 7.656533 7.944934 7.478361 7.974854 6.937192 7.951883 6.915489 7.438043 2.400796 0.000000 5.410328 5.915733 5.436270 4.325624 2.389514 3.901771 4.566715 4.089339 2.193839 2.829462 2.855945 1.087396 3.496299 2.816256 2.886169 4.050393 3.374977 4.784358 3.731781 3.556309 3.197501 5.056475 4.262630 5.787738 5.468677 3.820816 4.130726 3.473678 4.099091 3.438902 3.764856 3.870951 3.877597 0.000000 5.972129 6.377501 6.467097 5.039358 3.990769 5.186758 5.467732 5.647001 2.142014 3.089236 3.526126 1.092979 2.774950 3.385721 4.166195 4.685457 5.117885 5.514646 5.417438 5.256189 4.711845 6.694361 5.525363 7.287951 6.789694 4.412553 4.650501 3.630139 4.144347 2.961097 3.277680 3.836523 4.346161 1.764998 0.000000 6.514938 7.434206 7.065182 6.014937 3.540324 4.125493 6.115720 4.438017 2.146259 3.493375 3.101946 1.093577 2.761785 4.107587 3.407455 5.417719 4.509163 6.373186 5.216837 4.266172 4.794899 6.578560 5.908906 7.427114 7.149748 5.178487 5.130895 4.806548 4.669567 4.312386 4.233308 4.336119 3.805418 1.763142 1.768776 0.000000 5.210765 7.147375 7.336351 6.813090 4.949143 4.773187 8.574850 7.260618 2.174465 2.697704 2.699947 3.485124 1.092458 4.126470 4.116931 5.063130 6.340628 6.494677 7.208398 6.734024 7.173413 8.273606 8.210673 9.197363 9.175202 7.831338 8.270523 6.971029 7.895297 6.528602 7.031030 2.409625 2.407449 4.343929 3.773064 3.769301 0.000000 6.436834 8.071846 8.033484 7.270814 4.868139 4.630155 8.293689 6.393951 2.157837 3.453413 3.028296 2.788187 1.093838 4.738674 4.089440 5.920706 6.114783 7.233371 7.056313 6.122931 6.892109 8.290982 8.014064 9.248861 9.133702 7.394251 7.540399 6.705944 6.992393 6.087979 6.243110 3.681408 3.008684 3.790297 3.138132 2.569263 1.773536 0.000000 5.908249 7.126753 7.531820 6.498545 5.216637 5.609261 7.830809 7.289221 2.150258 3.055002 3.472375 2.775964 1.094343 4.140892 4.752488 5.275818 6.588792 6.505837 7.217928 6.857155 6.841923 8.398455 7.742790 9.152025 8.865627 6.876767 7.214961 5.915293 6.639271 5.205709 5.621218 3.090435 3.680938 3.787700 2.570244 3.102431 1.772295 1.771497 0.000000 3.695480 3.694736 3.587940 2.350769 2.739331 4.681730 4.173205 5.601293 2.837040 2.212513 3.192226 2.734317 4.171812 1.083370 3.479763 2.059130 3.816712 2.661196 3.659846 4.719372 3.197699 4.587850 3.818786 5.047896 4.724160 3.815230 4.779373 3.072754 5.089866 3.544501 4.557831 3.046625 4.185586 2.237360 2.887862 3.775490 4.664860 4.936687 4.303229 0.000000 5.317570 6.440289 4.641553 5.274430 2.087159 2.584233 5.817150 3.144003 5.072262 4.779142 4.029233 5.082092 6.434556 4.490780 2.641606 4.720910 1.091628 5.129741 2.163811 2.087453 3.414339 2.624893 4.561248 4.017398 4.810717 6.122570 6.583887 6.424870 7.286090 7.142158 7.542638 5.601895 4.625933 4.324361 6.019816 5.343578 6.724858 6.650817 7.220942 4.556702 0.000000 6.042824 5.776213 4.795914 3.739601 2.698454 4.712781 2.702244 3.532268 4.362579 4.478122 4.528218 3.390281 5.774574 3.748157 3.897740 4.491405 2.686964 4.542858 2.152622 2.916803 1.081201 3.402462 2.152261 3.869204 3.403723 2.487411 2.900741 2.967145 3.637016 3.688871 3.976997 5.534263 5.584951 2.314761 3.791572 3.829535 6.535112 6.071515 6.050644 2.909678 3.748336 0.000000 5.756669 5.956911 3.838929 4.866012 3.769664 4.904590 5.257010 4.724254 6.768556 6.155285 5.890211 6.649141 8.239725 5.330039 4.722808 5.086899 2.733661 4.798019 2.151658 3.762413 3.407161 1.083321 3.873730 2.161930 3.405956 6.079712 6.760502 6.579366 7.811785 7.654872 8.213080 6.920262 6.582786 5.705057 7.377298 7.114910 8.533274 8.631652 8.866858 5.255619 2.378264 4.295096 0.000000 6.741657 5.740311 3.893764 4.630903 5.507119 7.139290 4.506459 6.446086 8.195698 7.476187 7.635623 7.866473 9.704839 6.279186 6.695919 5.828674 4.673351 4.898012 3.386336 5.596785 3.871631 2.152695 3.387474 1.083615 2.141610 5.741477 6.583510 6.382303 7.864399 7.696102 8.354283 8.218519 8.465694 6.836640 8.325400 8.477648 10.083082 10.224155 10.114610 5.965705 4.702175 4.952809 2.489207 0.000000 7.275944 5.507446 4.396806 3.915488 5.903770 7.963265 2.562821 6.812594 8.014637 7.463947 7.924435 7.364013 9.474237 6.126080 7.240431 5.908360 5.378031 4.802507 3.865704 6.098059 3.394520 3.411378 2.146518 2.160606 1.083388 3.954654 4.863306 4.709057 6.202354 6.081471 6.719344 8.269836 8.916273 6.337541 7.521962 8.026637 10.033876 10.023438 9.634462 5.461455 5.877986 4.289206 4.310818 2.485359 0.000000 8.996755 7.960177 7.301255 5.798239 5.905313 7.721325 2.621521 5.369155 6.983626 7.356764 7.536611 5.627267 8.138872 6.591014 7.011587 7.303080 5.650244 6.993035 4.843863 5.348613 3.597101 5.673558 3.345874 5.493153 4.449325 2.142902 1.083395 3.401272 2.168046 3.878527 3.410618 8.369962 8.586856 4.818554 5.549078 5.788741 9.082599 8.288696 8.117663 5.556005 6.658031 3.239209 6.677752 6.407410 4.738067 0.000000 5.794641 4.215919 4.569008 2.427282 4.908801 7.070020 2.627948 6.839658 5.105254 4.792970 5.796343 4.386286 6.224903 3.649915 5.930604 4.070905 5.486495 3.646500 4.666400 6.148783 3.537240 5.385481 3.213734 5.174664 4.185110 2.144344 3.400760 1.082234 3.877112 2.164356 3.407875 5.488933 6.815565 3.795498 3.985746 5.274263 6.896706 6.908757 5.983043 2.691474 6.379164 3.343942 6.352207 6.039592 4.456555 4.280831 0.000000 9.724989 9.008527 8.723660 6.972826 6.635522 8.154653 4.551089 6.092155 6.653244 7.431393 7.601552 5.150261 7.419055 7.048240 7.416955 8.059835 6.784722 8.102826 6.419612 6.277187 5.189905 7.538123 5.329475 7.613830 6.627572 3.381557 2.148229 3.879006 1.083944 3.400254 2.154847 8.369733 8.561145 4.779232 4.789259 5.050506 8.478134 7.391128 7.198841 6.041038 7.864306 4.374508 8.489803 8.614573 6.997880 2.496148 4.961025 0.000000 6.853171 5.944863 6.594037 4.555128 5.758414 7.533956 4.552671 7.421885 4.630712 4.890677 5.868955 3.746157 5.236945 4.405001 6.396131 5.292298 6.643793 5.464850 6.281704 6.970074 5.144516 7.318139 5.243771 7.382025 6.448723 3.381488 3.879095 2.146500 3.400048 1.083747 2.154918 5.471003 6.771527 3.737857 2.822915 4.447360 6.065354 5.793019 4.647697 3.570485 7.623798 4.449466 8.230152 8.339056 6.806401 4.962225 2.491502 4.297899 0.000000 8.799501 8.187942 8.430254 6.489577 6.561746 8.056715 5.256283 7.081346 5.522805 6.325185 6.817025 4.199990 5.960861 6.128391 7.123709 7.223651 7.212576 7.485675 7.008071 7.020214 5.799553 8.209542 6.042399 8.369057 7.400215 3.854472 3.401403 3.400305 2.152948 2.153140 1.083805 7.061244 7.694000 4.260304 3.387888 4.309857 6.992908 6.079061 5.440048 5.230307 8.282486 4.871839 9.138539 9.399708 7.801857 4.308547 4.305262 2.482775 2.482917 0.000000 C23H19ClF3NO3 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 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8217,-1.3677,-1.0241;-1.6818,-3.0327,-2.4235;-1.3911,-3.126,-.2741;.0214,-2.0356,-1.514;-.9228,.7332,1.4932;-2.3267,1.9124,2.801;3.2899,-1.3673,-.4255;1.1321,2.0055,3.8929;-1.7191,2.747,-.6981;-2.3537,1.4072,-.9387;-2.5306,2.097,.4345;-.2137,2.8897,-.5887;-2.3857,3.9448,-1.3496;-1.5724,.1648,-1.097;-1.9422,1.5963,1.6889;-2.102,-1.0537,-1.1786;-.2587,.1615,2.6435;-1.2875,-2.3018,-1.3489;.6439,-.9316,2.1132;.5079,1.2058,3.3425;1.5757,-.6018,1.1261;.5134,-2.24,2.5665;2.3656,-1.6041,.5785;1.3344,-3.2313,2.0206;2.2562,-2.9228,1.0277;3.305,-.0946,-1.0132;4.2044,.8553,-.5439;2.4426,.1761,-2.0706;4.2366,2.1118,-1.1502;2.4827,1.4348,-2.6685;3.3754,2.404,-2.2085;-3.2804,1.4145,-1.5032;-3.5067,2.5304,.6103;.2735,2.0464,-.1051;.2123,2.9996,-1.5893;.0288,3.7903,-.0177;-3.4678,3.8155,-1.4251;-2.1853,4.8525,-.7731;-1.9858,4.0872,-2.3583;-.4932,.2315,-1.1653;-.9991,-.2385,3.3387;1.6611,.4195,.7814;-.2199,-2.4855,3.3252;1.242,-4.2554,2.3626;2.8841,-3.687,.5857;4.8565,.6106,.2859;1.7508,-.5852,-2.4068;4.9325,2.8612,-.791;1.8115,1.6579,-3.4896;3.3993,3.3831,-2.6727; 0.1529055 0.1307253 0.1165804 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= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.45D-07 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.49172225068 -1928.49172225100 -0.000000000312 -1928.49172225 2 1.921687479019e+03 -1.144575501701e+04 4.136257478052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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. PT1396.400S Tue Oct 8 07:15:43 2024 -101.57352 -24.72977 -24.72451 -24.72363 -19.19280 -19.17190 -19.13258 -14.33592 -10.44834 -10.32656 -10.29135 -10.25698 -10.24940 -10.23983 -10.23560 -10.21300 -10.20923 -10.20563 -10.20394 -10.20314 -10.18501 -10.18380 -10.18212 -10.18203 -10.18164 -10.18116 -10.18075 -10.18017 -10.17746 -10.16005 -10.15854 -9.48805 -7.25273 -7.24282 -7.24248 -1.33256 -1.24680 -1.24037 -1.13501 -1.08643 -1.04483 -0.93541 -0.91086 -0.89147 -0.87970 -0.86342 -0.81703 -0.79631 -0.76998 -0.75801 -0.75392 -0.74832 -0.73729 -0.72579 -0.69422 -0.67782 -0.64775 -0.64297 -0.62420 -0.62128 -0.61500 -0.61085 -0.60745 -0.59100 -0.56078 -0.55713 -0.55050 -0.54730 -0.51791 -0.50934 -0.50706 -0.49458 -0.49020 -0.48735 -0.48296 -0.48013 -0.47720 -0.46814 -0.46002 -0.45342 -0.45286 -0.44872 -0.44530 -0.44226 -0.43846 -0.43046 -0.42908 -0.42411 -0.42189 -0.41529 -0.40802 -0.40177 -0.39812 -0.39234 -0.38636 -0.38339 -0.38260 -0.37809 -0.37311 -0.37126 -0.36716 -0.36166 -0.35665 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0.26421 0.26617 0.26746 0.26929 0.27175 0.27292 0.27526 0.28087 0.28111 0.28363 0.28612 0.29147 0.29348 0.29545 0.29827 0.29950 0.30224 0.30870 0.31041 0.31196 0.31468 0.31840 0.32317 0.32420 0.32667 0.33175 0.33380 0.33635 0.33936 0.34464 0.34796 0.34912 0.35193 0.35381 0.35596 0.36150 0.36730 0.36795 0.37063 0.37379 0.37783 0.38117 0.38567 0.38926 0.39104 0.39318 0.39798 0.40117 0.40677 0.40869 0.41167 0.41705 0.42100 0.42898 0.43660 0.43837 0.44205 0.44502 0.45163 0.45663 0.46202 0.46829 0.47195 0.47938 0.48336 0.48786 0.49261 0.49785 0.50340 0.50741 0.51202 0.51692 0.52371 0.53211 0.53868 0.54450 0.55256 0.55495 0.56222 0.56484 0.56672 0.57372 0.57572 0.58250 0.58501 0.58899 0.59117 0.59624 0.60446 0.60733 0.61522 0.61965 0.62130 0.62596 0.62982 0.63768 0.64246 0.64353 0.64891 0.65345 0.65625 0.65744 0.66201 0.66834 0.66989 0.67665 0.68057 0.68257 0.68494 0.68914 0.69059 0.69259 0.70083 0.70240 0.70533 0.70883 0.71078 0.71615 0.71726 0.72028 0.72319 0.72774 0.73252 0.73773 0.74399 0.74450 0.75169 0.75326 0.75749 0.76206 0.76887 0.77015 0.77435 0.78305 0.78572 0.78961 0.79095 0.79711 0.79961 0.80508 0.81066 0.81263 0.82035 0.82357 0.83002 0.83444 0.83952 0.84274 0.84787 0.85015 0.85629 0.86022 0.86953 0.87235 0.87974 0.88082 0.89151 0.89284 0.89756 0.90347 0.91357 0.91733 0.92003 0.92146 0.92909 0.94027 0.94507 0.95712 0.95897 0.96986 0.96998 0.97861 0.98495 0.99330 0.99495 1.00091 1.01053 1.02007 1.02522 1.02975 1.03466 1.04114 1.04588 1.05114 1.06279 1.06615 1.07334 1.07617 1.08073 1.08754 1.09444 1.10576 1.10964 1.11560 1.12290 1.13368 1.14599 1.14767 1.15750 1.16852 1.17761 1.18509 1.18895 1.19685 1.20916 1.21386 1.21752 1.23333 1.23896 1.25671 1.25934 1.26937 1.27832 1.29050 1.30451 1.31368 1.31646 1.32456 1.33783 1.34995 1.36962 1.37295 1.37907 1.38481 1.38833 1.39664 1.40855 1.41556 1.43054 1.43360 1.44516 1.44736 1.45369 1.46652 1.47516 1.47804 1.48300 1.49005 1.49295 1.49881 1.51257 1.51749 1.52239 1.52285 1.52863 1.53443 1.54059 1.54542 1.55006 1.55369 1.56005 1.56921 1.57254 1.57572 1.58080 1.58481 1.58860 1.59191 1.60343 1.60461 1.61042 1.61742 1.62293 1.62320 1.63992 1.65094 1.65480 1.65913 1.66248 1.66913 1.67560 1.68268 1.68344 1.68606 1.69356 1.69988 1.70762 1.71494 1.71689 1.72895 1.73491 1.73723 1.75174 1.76035 1.76152 1.76490 1.77084 1.78123 1.79067 1.79632 1.80023 1.81056 1.81540 1.82552 1.83068 1.84065 1.84636 1.85447 1.85977 1.87698 1.87714 1.88826 1.89429 1.89905 1.90635 1.90988 1.92630 1.92740 1.93074 1.93702 1.94232 1.94645 1.95785 1.96564 1.96862 1.97856 1.98367 1.98917 1.99929 2.00202 2.00814 2.01450 2.02248 2.02542 2.03415 2.04040 2.04570 2.05131 2.05747 2.06685 2.07996 2.08555 2.08874 2.10171 2.10584 2.11292 2.11599 2.11916 2.12596 2.13256 2.14740 2.15337 2.16876 2.18546 2.19740 2.20020 2.21885 2.23393 2.23740 2.24615 2.26543 2.27335 2.29059 2.29923 2.30725 2.32568 2.33734 2.34196 2.35616 2.36516 2.39201 2.41460 2.41978 2.42709 2.43427 2.44703 2.45336 2.46438 2.47506 2.48530 2.48925 2.49845 2.50997 2.51668 2.53006 2.53687 2.55796 2.56539 2.58105 2.58881 2.61767 2.62259 2.63176 2.65366 2.65840 2.66439 2.67062 2.68070 2.69262 2.71663 2.71988 2.72978 2.73930 2.74620 2.75313 2.75521 2.76818 2.77113 2.77416 2.78216 2.78341 2.79022 2.79134 2.79895 2.80494 2.81088 2.81475 2.82183 2.82239 2.82803 2.83499 2.84517 2.84704 2.85479 2.85750 2.87537 2.88663 2.89225 2.89643 2.90247 2.90544 2.91165 2.92600 2.93410 2.94040 2.94114 2.95367 2.96142 2.97101 2.98138 2.98250 2.98490 3.00076 3.01606 3.03519 3.03725 3.04853 3.07370 3.07962 3.09525 3.11091 3.11778 3.12440 3.13243 3.14499 3.14864 3.16439 3.16594 3.18468 3.19294 3.20306 3.22450 3.23749 3.25499 3.26865 3.29497 3.32973 3.33612 3.34861 3.35515 3.38087 3.38442 3.40852 3.43374 3.44548 3.44960 3.53519 3.54567 3.55270 3.56393 3.58395 3.60578 3.63633 3.64099 3.66948 3.67827 3.69754 3.70572 3.71729 3.73952 3.74005 3.74405 3.76447 3.77252 3.78451 3.80005 3.81184 3.83208 3.85274 3.86707 3.89029 3.90243 3.92038 3.95467 3.99375 4.00736 4.01476 4.02522 4.03606 4.03776 4.09951 4.10217 4.11278 4.13827 4.15478 4.15814 4.16191 4.17611 4.18383 4.19471 4.19868 4.26073 4.31420 4.37678 4.55663 4.57838 4.65492 4.70938 4.84019 4.85650 4.92289 4.96678 5.10333 5.14298 5.17048 5.23528 5.45073 5.47105 5.65188 5.87690 5.88560 6.33114 6.37922 6.38935 6.41340 6.43602 6.47200 6.50200 6.73126 6.81796 9.81884 23.52033 23.61799 23.64548 23.68068 23.79523 23.81135 23.87857 23.88453 23.94987 23.95824 23.96761 23.97973 23.99092 24.00668 24.02919 24.07783 24.08244 24.09379 24.10084 24.18449 24.19698 24.22435 24.34641 25.92966 26.21924 26.73748 35.86979 49.94336 49.98999 50.01288 66.75914 66.78297 66.83207 215.81939 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 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.443068 -0.075900 -0.038135 -0.052655 0.167812 -0.328215 -0.092844 -0.325130 -0.157371 -0.029439 -0.213074 -0.800890 -0.165075 -0.078356 -0.066022 -0.092564 0.274026 -0.120817 0.591252 -0.365531 -0.085483 -0.504182 -0.509909 -0.051192 -0.015953 -0.260172 -0.175463 0.110078 -0.155267 -0.098087 -0.208459 0.212023 0.212573 0.136856 0.180725 0.171976 0.163795 0.173036 0.170362 0.209974 0.260303 0.232624 0.162939 0.172806 0.166930 0.166440 0.181862 0.169969 0.170316 0.164437 -0.00000 -0.8880 1.7307 -5.3400 5.6833 -191.3496 -184.2723 -205.9865 -3.8037 2.0957 -36.6136 2.5198 9.5972 -12.1170 -3.8037 2.0957 -36.6136 -54.5248 -43.2722 -123.4430 10.3306 30.2785 -23.5049 -31.0494 -91.5623 -46.0751 9.6697 -6258.9126 -4646.4882 -4184.0557 138.4574 189.7683 -53.9149 -205.8791 -62.7359 -337.7575 -1783.2466 -1906.7555 -1577.5525 -104.6503 -21.4438 25.5004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction CONF180 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4917223 RMSD=3.547e-10 Dipole=-2.1953387,0.1084733,0.4102952 Quadrupole=14.0798951,-3.7557457,-10.3241494,-17.636837,16.6213586,8.5099182 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -0.4275279717 1.8368882272 3.7019166045 0 -1.0205416402 -1.149624977 3.8989412054 0 0.9778864875 -0.8519835707 3.1047121022 0 -0.6001132208 -1.608775332 1.8168456162 0 1.0062024895 1.55372687 -0.4234841873 0 1.7149732919 3.6686303376 -0.734301231 0 0.1184675085 -3.4039728438 -1.1115008466 0 2.6727316031 1.3885756809 -3.3891593898 0 -1.8184096136 2.768259416 -0.6173919316 0 -1.4881680042 2.3911409177 0.7983829537 0 -0.5188779249 3.3012432576 0.0078364694 0 -1.7771581021 1.7388315758 -1.729659525 0 -2.9040297894 3.8112151097 -0.8103246792 0 -1.1227440463 1.0184069784 1.1998109289 0 0.8305155596 2.8922111554 -0.4190240918 0 -0.6972139166 0.6759157456 2.4137193501 0 2.2898390176 1.0173045602 -0.8180100448 0 -0.3404482995 -0.7286081059 2.8012926685 0 2.2547207558 -0.4583249719 -0.4828620887 0 2.4988624309 1.2412663425 -2.2578001473 0 1.2192183906 -1.2337564936 -1.0099691187 0 3.2049750806 -1.0144343862 0.3669535302 0 1.1311477689 -2.5744597013 -0.659030355 0 3.113868789 -2.3717473558 0.6895532545 0 2.0818094919 -3.1537922254 0.185530562 0 -0.9397316382 -2.817247953 -1.8196968523 0 -0.9014432871 -2.811403811 -3.2088987078 0 -2.0151534084 -2.2839693087 -1.1167020124 0 -1.9698799719 -2.2522349079 -3.9112196251 0 -3.0768272707 -1.7272717507 -1.8281828533 0 -3.0549570291 -1.7074013057 -3.2235152002 0 -2.0059705727 2.948485224 1.5721059157 0 -0.5363824543 4.3466460598 0.2878639101 0 -0.9900532806 0.9976546675 -1.6132413576 0 -2.7346772791 1.2134390495 -1.771172303 0 -1.6259333217 2.241414405 -2.6890614257 0 -2.919838387 4.5361939807 0.0067557238 0 -2.750724891 4.3514513276 -1.749006798 0 -3.8823193705 3.3227944176 -0.8548259337 0 -1.2123709317 0.2201526909 0.4728666905 0 3.0879698587 1.5278532826 -0.2758114313 0 0.4858888024 -0.7847571125 -1.6654255844 0 3.9975495483 -0.400632814 0.7776337861 0 3.8459666923 -2.8178453978 1.3523134182 0 1.9923747201 -4.2020929294 0.4439827099 0 -0.0442816119 -3.2303793659 -3.7222004785 0 -2.0093721103 -2.3000255737 -0.0346029192 0 -1.9497266306 -2.2403074589 -4.9949102672 0 -3.9171756881 -1.3043362527 -1.2901789131 0 -3.8799664355 -1.2686047646 -3.7725602991 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4275,1.8369,3.7019;-1.0205,-1.1496,3.8989;.9779,-.852,3.1047;-.6001,-1.6088,1.8168;1.0062,1.5537,-.4235;1.715,3.6686,-.7343;.1185,-3.404,-1.1115;2.6727,1.3886,-3.3892;-1.8184,2.7683,-.6174;-1.4882,2.3911,.7984;-.5189,3.3012,.0078;-1.7772,1.7388,-1.7297;-2.904,3.8112,-.8103;-1.1227,1.0184,1.1998;.8305,2.8922,-.419;-.6972,.6759,2.4137;2.2898,1.0173,-.818;-.3404,-.7286,2.8013;2.2547,-.4583,-.4829;2.4989,1.2413,-2.2578;1.2192,-1.2338,-1.01;3.205,-1.0144,.367;1.1311,-2.5745,-.659;3.1139,-2.3717,.6896;2.0818,-3.1538,.1855;-.9397,-2.8172,-1.8197;-.9014,-2.8114,-3.2089;-2.0152,-2.284,-1.1167;-1.9699,-2.2522,-3.9112;-3.0768,-1.7273,-1.8282;-3.055,-1.7074,-3.2235;-2.006,2.9485,1.5721;-.5364,4.3466,.2879;-.9901,.9977,-1.6132;-2.7347,1.2134,-1.7712;-1.6259,2.2414,-2.6891;-2.9198,4.5362,.0068;-2.7507,4.3515,-1.749;-3.8823,3.3228,-.8548;-1.2124,.2202,.4729;3.088,1.5279,-.2758;.4859,-.7848,-1.6654;3.9975,-.4006,.7776;3.846,-2.8178,1.3523;1.9924,-4.2021,.444;-.0443,-3.2304,-3.7222;-2.0094,-2.3,-.0346;-1.9497,-2.2403,-4.9949;-3.9172,-1.3043,-1.2902;-3.88,-1.2686,-3.7726; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF180 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3459.3663916191 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 -0.0665845938 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.051187 0.000000 3.092228 2.170969 0.000000 3.931396 2.173178 2.172882 0.000000 4.376608 5.486271 4.270411 4.195325 0.000000 5.256008 7.222573 5.976393 6.302300 2.252061 0.000000 7.136787 5.611057 5.002769 3.509174 5.083328 7.260360 0.000000 7.752158 8.555650 7.075519 6.840915 3.405851 3.628253 5.889016 0.000000 4.632324 6.031888 5.897414 5.154434 3.080767 3.648168 6.487842 5.454958 0.000000 3.140487 4.729605 4.681713 4.221994 2.901053 3.773753 6.309697 5.987799 1.501898 0.000000 3.974784 5.933177 5.392609 5.233297 2.359178 2.382401 6.827814 5.038278 1.537454 1.546859 0.000000 5.597601 6.371561 6.137894 5.016932 3.080171 4.112158 5.515791 4.762157 1.516101 2.626789 2.653920 0.000000 5.512835 7.094691 7.220956 6.448748 4.531646 4.621829 7.828482 6.604532 1.517745 2.570839 2.572627 2.531756 0.000000 2.722824 3.463540 3.397007 2.748811 2.730214 4.337870 5.142005 5.966683 2.616899 1.476170 2.645146 3.086919 3.874713 0.000000 4.436049 6.197393 5.143679 5.225389 1.349973 1.218397 6.374047 3.804784 2.659233 2.666354 1.473221 3.138154 3.865813 3.153885 0.000000 1.755004 2.375505 2.370213 2.363366 3.423727 4.968402 5.453256 6.748172 3.850015 2.485341 3.565448 4.411764 5.009451 1.331146 3.907731 0.000000 5.337184 6.156609 4.539076 4.710688 1.446071 2.714223 4.934439 2.625882 4.470324 4.332839 3.713124 4.229914 5.897649 3.964508 2.409168 4.413967 0.000000 2.720382 1.358166 1.358415 1.345829 4.173932 6.005072 4.762156 7.203014 5.108802 3.880946 4.906622 5.355551 6.342375 2.495755 4.985171 1.500061 4.802705 0.000000 5.474928 5.514113 3.828311 3.842170 2.368687 4.169689 3.692642 3.468766 5.198013 4.875475 4.697658 4.757946 6.704395 4.052085 3.641226 4.288427 1.513618 4.194476 0.000000 6.666090 7.483851 5.954125 5.859106 2.385452 2.971132 5.344018 1.154082 4.864307 5.153531 4.299229 4.337148 6.155572 5.012063 2.981627 5.688376 1.472021 6.126705 2.469539 0.000000 5.860247 5.396388 4.139395 3.382527 2.856467 4.935095 2.435529 3.827515 5.039586 4.872367 4.962170 4.281648 6.518648 3.929396 4.186158 4.363623 2.500071 4.148910 1.396926 3.052918 0.000000 5.696235 5.508920 3.532936 4.115109 3.472009 5.036265 4.173997 4.490671 6.364912 5.814608 5.711490 6.066128 7.873552 4.853375 4.638717 4.719493 2.523802 4.310189 1.390837 3.532154 2.426365 0.000000 6.395883 5.237846 4.142001 3.171714 4.136788 6.270781 1.385043 5.053289 6.102972 5.800177 6.139314 5.311212 7.555289 4.630768 5.480189 4.832146 3.777381 4.188866 2.402390 4.357347 1.388668 2.790534 0.000000 6.271239 5.374672 3.564421 3.955575 4.592435 6.361638 3.644409 5.565117 7.242592 6.623873 6.770850 6.831661 8.757497 5.449991 5.843963 5.175457 3.799664 4.369400 2.402890 4.703083 2.788028 1.398095 2.406440 0.000000 6.600654 5.237431 3.877962 3.498711 4.867090 6.893918 2.366346 5.810396 7.136322 6.623187 6.961511 6.518999 8.623320 5.357721 6.203659 5.230149 4.295162 4.311735 2.782479 5.045824 2.420707 2.423070 1.397379 1.389525 0.000000 7.239582 5.957375 5.638202 3.847101 4.984124 7.091696 1.401989 5.762123 5.780615 5.855121 6.399448 4.633276 6.986689 4.884994 6.139510 5.493889 5.112465 5.106378 4.190008 5.337359 2.797172 5.020973 2.386343 4.788161 3.641965 0.000000 8.342097 7.300485 6.872619 5.176410 5.518334 7.413509 2.406332 5.517884 6.220078 6.593104 6.917962 4.864120 7.322745 5.844069 6.581360 6.619437 5.528077 6.385543 4.788489 5.375017 3.438236 5.733977 3.269464 5.613729 4.532017 1.389742 0.000000 6.536139 5.237620 5.369284 3.326248 4.933260 7.035163 2.409725 6.374003 5.080653 5.079559 5.890503 4.076185 6.167272 4.131382 5.947893 4.791843 5.433285 4.535909 4.686849 5.840011 3.402279 5.573392 3.192657 5.438486 4.386058 1.391086 2.428132 0.000000 8.778361 7.944533 7.737786 5.924612 5.958751 7.663393 3.677787 5.922997 6.006464 6.631240 6.950218 4.552467 6.874126 6.126775 6.819309 7.085097 6.197019 7.073493 5.728787 5.908300 4.430000 6.827448 4.505212 6.857543 5.832011 2.398940 1.395522 2.795064 0.000000 7.092533 6.112441 6.445175 4.408445 5.423031 7.298883 3.678977 6.723286 4.822803 5.136537 5.932962 3.703069 5.633891 4.530556 6.212301 5.425090 6.111813 5.469657 5.643183 6.331280 4.401027 6.692369 4.448786 6.714094 5.718526 2.399020 2.795356 1.394012 2.416601 0.000000 8.211393 7.428280 7.552617 5.607247 5.913387 7.605928 4.172479 6.512982 5.324703 5.952188 6.477642 3.967480 6.025064 5.543401 6.642176 6.558778 6.463538 6.680187 6.104429 6.361773 4.836600 7.249719 4.985163 7.335385 6.332457 2.770676 2.420053 2.419149 1.395411 1.395645 0.000000 2.874582 4.814534 5.069107 4.775454 3.873102 4.436614 7.215865 6.995550 2.204895 1.085080 2.186966 3.523815 2.688269 2.154970 3.466038 2.754220 5.281675 4.219701 5.829472 6.154372 5.878784 6.656657 6.732191 7.436164 7.474646 6.773837 7.566658 5.882886 7.557490 5.879745 6.765769 0.000000 4.238690 6.594186 6.103556 6.148893 3.268942 2.563812 7.903110 5.706934 2.225845 2.233948 1.082400 3.522871 2.664293 3.500378 2.117423 4.244925 4.504997 5.666914 5.609993 5.033538 5.992278 6.537981 7.181850 7.656533 7.944934 7.478361 7.974854 6.937192 7.951883 6.915489 7.438043 2.400796 0.000000 5.410328 5.915733 5.436270 4.325624 2.389514 3.901771 4.566715 4.089339 2.193839 2.829462 2.855945 1.087396 3.496299 2.816256 2.886169 4.050393 3.374977 4.784358 3.731781 3.556309 3.197501 5.056475 4.262630 5.787738 5.468677 3.820816 4.130726 3.473678 4.099091 3.438902 3.764856 3.870951 3.877597 0.000000 5.972129 6.377501 6.467097 5.039358 3.990769 5.186758 5.467732 5.647001 2.142014 3.089236 3.526126 1.092979 2.774950 3.385721 4.166195 4.685457 5.117885 5.514646 5.417438 5.256189 4.711845 6.694361 5.525363 7.287951 6.789694 4.412553 4.650501 3.630139 4.144347 2.961097 3.277680 3.836523 4.346161 1.764998 0.000000 6.514938 7.434206 7.065182 6.014937 3.540324 4.125493 6.115720 4.438017 2.146259 3.493375 3.101946 1.093577 2.761785 4.107587 3.407455 5.417719 4.509163 6.373186 5.216837 4.266172 4.794899 6.578560 5.908906 7.427114 7.149748 5.178487 5.130895 4.806548 4.669567 4.312386 4.233308 4.336119 3.805418 1.763142 1.768776 0.000000 5.210765 7.147375 7.336351 6.813090 4.949143 4.773187 8.574850 7.260618 2.174465 2.697704 2.699947 3.485124 1.092458 4.126470 4.116931 5.063130 6.340628 6.494677 7.208398 6.734024 7.173413 8.273606 8.210673 9.197363 9.175202 7.831338 8.270523 6.971029 7.895297 6.528602 7.031030 2.409625 2.407449 4.343929 3.773064 3.769301 0.000000 6.436834 8.071846 8.033484 7.270814 4.868139 4.630155 8.293689 6.393951 2.157837 3.453413 3.028296 2.788187 1.093838 4.738674 4.089440 5.920706 6.114783 7.233371 7.056313 6.122931 6.892109 8.290982 8.014064 9.248861 9.133702 7.394251 7.540399 6.705944 6.992393 6.087979 6.243110 3.681408 3.008684 3.790297 3.138132 2.569263 1.773536 0.000000 5.908249 7.126753 7.531820 6.498545 5.216637 5.609261 7.830809 7.289221 2.150258 3.055002 3.472375 2.775964 1.094343 4.140892 4.752488 5.275818 6.588792 6.505837 7.217928 6.857155 6.841923 8.398455 7.742790 9.152025 8.865627 6.876767 7.214961 5.915293 6.639271 5.205709 5.621218 3.090435 3.680938 3.787700 2.570244 3.102431 1.772295 1.771497 0.000000 3.695480 3.694736 3.587940 2.350769 2.739331 4.681730 4.173205 5.601293 2.837040 2.212513 3.192226 2.734317 4.171812 1.083370 3.479763 2.059130 3.816712 2.661196 3.659846 4.719372 3.197699 4.587850 3.818786 5.047896 4.724160 3.815230 4.779373 3.072754 5.089866 3.544501 4.557831 3.046625 4.185586 2.237360 2.887862 3.775490 4.664860 4.936687 4.303229 0.000000 5.317570 6.440289 4.641553 5.274430 2.087159 2.584233 5.817150 3.144003 5.072262 4.779142 4.029233 5.082092 6.434556 4.490780 2.641606 4.720910 1.091628 5.129741 2.163811 2.087453 3.414339 2.624893 4.561248 4.017398 4.810717 6.122570 6.583887 6.424870 7.286090 7.142158 7.542638 5.601895 4.625933 4.324361 6.019816 5.343578 6.724858 6.650817 7.220942 4.556702 0.000000 6.042824 5.776213 4.795914 3.739601 2.698454 4.712781 2.702244 3.532268 4.362579 4.478122 4.528218 3.390281 5.774574 3.748157 3.897740 4.491405 2.686964 4.542858 2.152622 2.916803 1.081201 3.402462 2.152261 3.869204 3.403723 2.487411 2.900741 2.967145 3.637016 3.688871 3.976997 5.534263 5.584951 2.314761 3.791572 3.829535 6.535112 6.071515 6.050644 2.909678 3.748336 0.000000 5.756669 5.956911 3.838929 4.866012 3.769664 4.904590 5.257010 4.724254 6.768556 6.155285 5.890211 6.649141 8.239725 5.330039 4.722808 5.086899 2.733661 4.798019 2.151658 3.762413 3.407161 1.083321 3.873730 2.161930 3.405956 6.079712 6.760502 6.579366 7.811785 7.654872 8.213080 6.920262 6.582786 5.705057 7.377298 7.114910 8.533274 8.631652 8.866858 5.255619 2.378264 4.295096 0.000000 6.741657 5.740311 3.893764 4.630903 5.507119 7.139290 4.506459 6.446086 8.195698 7.476187 7.635623 7.866473 9.704839 6.279186 6.695919 5.828674 4.673351 4.898012 3.386336 5.596785 3.871631 2.152695 3.387474 1.083615 2.141610 5.741477 6.583510 6.382303 7.864399 7.696102 8.354283 8.218519 8.465694 6.836640 8.325400 8.477648 10.083082 10.224155 10.114610 5.965705 4.702175 4.952809 2.489207 0.000000 7.275944 5.507446 4.396806 3.915488 5.903770 7.963265 2.562821 6.812594 8.014637 7.463947 7.924435 7.364013 9.474237 6.126080 7.240431 5.908360 5.378031 4.802507 3.865704 6.098059 3.394520 3.411378 2.146518 2.160606 1.083388 3.954654 4.863306 4.709057 6.202354 6.081471 6.719344 8.269836 8.916273 6.337541 7.521962 8.026637 10.033876 10.023438 9.634462 5.461455 5.877986 4.289206 4.310818 2.485359 0.000000 8.996755 7.960177 7.301255 5.798239 5.905313 7.721325 2.621521 5.369155 6.983626 7.356764 7.536611 5.627267 8.138872 6.591014 7.011587 7.303080 5.650244 6.993035 4.843863 5.348613 3.597101 5.673558 3.345874 5.493153 4.449325 2.142902 1.083395 3.401272 2.168046 3.878527 3.410618 8.369962 8.586856 4.818554 5.549078 5.788741 9.082599 8.288696 8.117663 5.556005 6.658031 3.239209 6.677752 6.407410 4.738067 0.000000 5.794641 4.215919 4.569008 2.427282 4.908801 7.070020 2.627948 6.839658 5.105254 4.792970 5.796343 4.386286 6.224903 3.649915 5.930604 4.070905 5.486495 3.646500 4.666400 6.148783 3.537240 5.385481 3.213734 5.174664 4.185110 2.144344 3.400760 1.082234 3.877112 2.164356 3.407875 5.488933 6.815565 3.795498 3.985746 5.274263 6.896706 6.908757 5.983043 2.691474 6.379164 3.343942 6.352207 6.039592 4.456555 4.280831 0.000000 9.724989 9.008527 8.723660 6.972826 6.635522 8.154653 4.551089 6.092155 6.653244 7.431393 7.601552 5.150261 7.419055 7.048240 7.416955 8.059835 6.784722 8.102826 6.419612 6.277187 5.189905 7.538123 5.329475 7.613830 6.627572 3.381557 2.148229 3.879006 1.083944 3.400254 2.154847 8.369733 8.561145 4.779232 4.789259 5.050506 8.478134 7.391128 7.198841 6.041038 7.864306 4.374508 8.489803 8.614573 6.997880 2.496148 4.961025 0.000000 6.853171 5.944863 6.594037 4.555128 5.758414 7.533956 4.552671 7.421885 4.630712 4.890677 5.868955 3.746157 5.236945 4.405001 6.396131 5.292298 6.643793 5.464850 6.281704 6.970074 5.144516 7.318139 5.243771 7.382025 6.448723 3.381488 3.879095 2.146500 3.400048 1.083747 2.154918 5.471003 6.771527 3.737857 2.822915 4.447360 6.065354 5.793019 4.647697 3.570485 7.623798 4.449466 8.230152 8.339056 6.806401 4.962225 2.491502 4.297899 0.000000 8.799501 8.187942 8.430254 6.489577 6.561746 8.056715 5.256283 7.081346 5.522805 6.325185 6.817025 4.199990 5.960861 6.128391 7.123709 7.223651 7.212576 7.485675 7.008071 7.020214 5.799553 8.209542 6.042399 8.369057 7.400215 3.854472 3.401403 3.400305 2.152948 2.153140 1.083805 7.061244 7.694000 4.260304 3.387888 4.309857 6.992908 6.079061 5.440048 5.230307 8.282486 4.871839 9.138539 9.399708 7.801857 4.308547 4.305262 2.482775 2.482917 0.000000 C23H19ClF3NO3 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 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8217,-1.3677,-1.0241;-1.6818,-3.0327,-2.4235;-1.3911,-3.126,-.2741;.0214,-2.0356,-1.514;-.9228,.7332,1.4932;-2.3267,1.9124,2.801;3.2899,-1.3673,-.4255;1.1321,2.0055,3.8929;-1.7191,2.747,-.6981;-2.3537,1.4072,-.9387;-2.5306,2.097,.4345;-.2137,2.8897,-.5887;-2.3857,3.9448,-1.3496;-1.5724,.1648,-1.097;-1.9422,1.5963,1.6889;-2.102,-1.0537,-1.1786;-.2587,.1615,2.6435;-1.2875,-2.3018,-1.3489;.6439,-.9316,2.1132;.5079,1.2058,3.3425;1.5757,-.6018,1.1261;.5134,-2.24,2.5665;2.3656,-1.6041,.5785;1.3344,-3.2313,2.0206;2.2562,-2.9228,1.0277;3.305,-.0946,-1.0132;4.2044,.8553,-.5439;2.4426,.1761,-2.0706;4.2366,2.1118,-1.1502;2.4827,1.4348,-2.6685;3.3754,2.404,-2.2085;-3.2804,1.4145,-1.5032;-3.5067,2.5304,.6103;.2735,2.0464,-.1051;.2123,2.9996,-1.5893;.0288,3.7903,-.0177;-3.4678,3.8155,-1.4251;-2.1853,4.8525,-.7731;-1.9858,4.0872,-2.3583;-.4932,.2315,-1.1653;-.9991,-.2385,3.3387;1.6611,.4195,.7814;-.2199,-2.4855,3.3252;1.242,-4.2554,2.3626;2.8841,-3.687,.5857;4.8565,.6106,.2859;1.7508,-.5852,-2.4068;4.9325,2.8612,-.791;1.8115,1.6579,-3.4896;3.3993,3.3831,-2.6727; 0.1529055 0.1307253 0.1165804 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= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.45D-07 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.49172225069 -1928.49172225142 -0.000000000726 -1928.49172225 2 1.921687479019e+03 -1.144575501701e+04 4.136257478051e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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 4.6644 265.81 0.0628 0.000 116 117 0.56313 116 118 -0.37851 -1928.32030887 2 Singlet-A 4.7653 260.18 0.0163 0.000 116 117 0.41428 116 118 0.56162 3 Singlet-A 5.1038 242.93 0.0075 0.000 114 120 0.11559 115 117 -0.44539 115 118 0.46139 115 119 -0.14871 116 120 -0.13870 4 Singlet-A 5.2170 237.65 0.0106 0.000 114 117 -0.21927 115 117 0.50251 115 118 0.32681 115 119 -0.12298 116 120 -0.19433 5 Singlet-A 5.2635 235.56 0.0611 0.000 111 117 -0.17377 113 117 0.21235 114 117 0.54361 115 117 0.20055 115 118 0.13906 6 Singlet-A 5.2765 234.97 0.0029 0.000 115 118 0.23896 116 119 -0.44763 116 120 0.45718 116 122 -0.10575 7 Singlet-A 5.3237 232.89 0.0167 0.000 115 118 0.20565 115 119 0.11408 116 119 0.51306 116 120 0.37188 8 Singlet-A 5.3978 229.70 0.0335 0.000 111 117 -0.11870 114 117 -0.15633 114 118 0.56396 115 119 0.15565 116 121 0.22522 116 122 -0.11857 9 Singlet-A 5.4126 229.07 0.0486 0.000 113 117 0.60128 114 117 -0.25387 114 118 -0.17722 10 Singlet-A 5.4590 227.12 0.0152 0.000 112 117 0.15011 113 118 -0.27276 113 120 0.13204 114 117 0.12867 114 119 0.10183 114 120 -0.22187 115 118 0.19626 115 119 0.35762 115 120 0.15172 116 119 -0.10011 116 120 -0.22036 PT53076.400S Tue Oct 8 09:06:39 2024 -101.57352 -24.72977 -24.72451 -24.72363 -19.19280 -19.17190 -19.13258 -14.33592 -10.44834 -10.32656 -10.29135 -10.25698 -10.24940 -10.23983 -10.23560 -10.21300 -10.20923 -10.20563 -10.20394 -10.20314 -10.18501 -10.18380 -10.18212 -10.18203 -10.18164 -10.18116 -10.18075 -10.18017 -10.17746 -10.16005 -10.15854 -9.48805 -7.25273 -7.24282 -7.24248 -1.33256 -1.24680 -1.24037 -1.13501 -1.08643 -1.04483 -0.93541 -0.91086 -0.89147 -0.87970 -0.86342 -0.81703 -0.79631 -0.76998 -0.75801 -0.75392 -0.74832 -0.73729 -0.72579 -0.69422 -0.67782 -0.64775 -0.64297 -0.62420 -0.62128 -0.61500 -0.61085 -0.60745 -0.59100 -0.56078 -0.55713 -0.55050 -0.54730 -0.51791 -0.50934 -0.50706 -0.49458 -0.49020 -0.48735 -0.48296 -0.48013 -0.47720 -0.46814 -0.46002 -0.45342 -0.45286 -0.44872 -0.44530 -0.44226 -0.43846 -0.43046 -0.42908 -0.42411 -0.42189 -0.41529 -0.40802 -0.40177 -0.39812 -0.39234 -0.38636 -0.38339 -0.38260 -0.37809 -0.37311 -0.37126 -0.36716 -0.36166 -0.35665 -0.35051 -0.34745 -0.33837 -0.33722 -0.33687 -0.32878 -0.30832 -0.28931 -0.27120 -0.26772 -0.26430 -0.25797 -0.24285 -0.04840 -0.04442 -0.02174 -0.02013 -0.01840 -0.01619 -0.00573 0.00172 0.00287 0.01097 0.01558 0.01697 0.01982 0.02804 0.03245 0.03326 0.03562 0.03732 0.04529 0.04991 0.05054 0.05155 0.05624 0.06005 0.06070 0.06671 0.07029 0.07149 0.07660 0.07996 0.08102 0.08361 0.08971 0.09013 0.09379 0.10004 0.10170 0.10333 0.10487 0.10651 0.11086 0.11524 0.11642 0.11997 0.12157 0.12308 0.12550 0.12927 0.13166 0.13590 0.13624 0.13876 0.14028 0.14156 0.14319 0.14509 0.14811 0.15275 0.15643 0.15808 0.15884 0.16167 0.16377 0.16612 0.16748 0.17119 0.17562 0.17728 0.17891 0.18135 0.18377 0.18499 0.18853 0.18955 0.19210 0.19380 0.19782 0.19920 0.20211 0.20246 0.20590 0.20860 0.21104 0.21191 0.21324 0.21461 0.21724 0.21844 0.21964 0.22297 0.22658 0.22892 0.23069 0.23194 0.23332 0.23536 0.23614 0.23813 0.24247 0.24469 0.24575 0.24739 0.24831 0.25209 0.25277 0.25504 0.25612 0.25992 0.26283 0.26421 0.26617 0.26746 0.26929 0.27175 0.27292 0.27526 0.28087 0.28111 0.28363 0.28612 0.29147 0.29348 0.29545 0.29827 0.29950 0.30224 0.30870 0.31041 0.31196 0.31468 0.31840 0.32317 0.32420 0.32667 0.33175 0.33380 0.33635 0.33936 0.34464 0.34796 0.34912 0.35193 0.35381 0.35596 0.36150 0.36730 0.36795 0.37063 0.37379 0.37783 0.38117 0.38567 0.38926 0.39104 0.39318 0.39798 0.40117 0.40677 0.40869 0.41167 0.41705 0.42100 0.42898 0.43660 0.43837 0.44205 0.44502 0.45163 0.45663 0.46202 0.46829 0.47195 0.47938 0.48336 0.48786 0.49261 0.49785 0.50340 0.50741 0.51202 0.51692 0.52371 0.53211 0.53868 0.54450 0.55256 0.55495 0.56222 0.56484 0.56672 0.57372 0.57572 0.58250 0.58501 0.58899 0.59117 0.59624 0.60446 0.60733 0.61522 0.61965 0.62130 0.62596 0.62982 0.63768 0.64246 0.64353 0.64891 0.65345 0.65625 0.65744 0.66201 0.66834 0.66989 0.67665 0.68057 0.68257 0.68494 0.68914 0.69059 0.69259 0.70083 0.70240 0.70533 0.70883 0.71078 0.71615 0.71726 0.72028 0.72319 0.72774 0.73252 0.73773 0.74399 0.74450 0.75169 0.75326 0.75749 0.76206 0.76887 0.77015 0.77435 0.78305 0.78572 0.78961 0.79095 0.79711 0.79961 0.80508 0.81066 0.81263 0.82035 0.82357 0.83002 0.83444 0.83952 0.84274 0.84787 0.85015 0.85629 0.86022 0.86953 0.87235 0.87974 0.88082 0.89151 0.89284 0.89756 0.90347 0.91357 0.91733 0.92003 0.92146 0.92909 0.94027 0.94507 0.95712 0.95897 0.96986 0.96998 0.97861 0.98495 0.99330 0.99495 1.00091 1.01053 1.02007 1.02522 1.02975 1.03466 1.04114 1.04588 1.05114 1.06279 1.06615 1.07334 1.07617 1.08073 1.08754 1.09444 1.10576 1.10964 1.11560 1.12290 1.13368 1.14599 1.14767 1.15750 1.16852 1.17761 1.18509 1.18895 1.19685 1.20916 1.21386 1.21752 1.23333 1.23896 1.25671 1.25934 1.26937 1.27832 1.29050 1.30451 1.31368 1.31646 1.32456 1.33783 1.34995 1.36962 1.37295 1.37907 1.38481 1.38833 1.39664 1.40855 1.41556 1.43054 1.43360 1.44516 1.44736 1.45369 1.46652 1.47516 1.47804 1.48300 1.49005 1.49295 1.49881 1.51257 1.51749 1.52239 1.52285 1.52863 1.53443 1.54059 1.54542 1.55006 1.55369 1.56005 1.56921 1.57254 1.57572 1.58080 1.58481 1.58860 1.59191 1.60343 1.60461 1.61042 1.61742 1.62293 1.62320 1.63992 1.65094 1.65480 1.65913 1.66248 1.66913 1.67560 1.68268 1.68344 1.68606 1.69356 1.69988 1.70762 1.71494 1.71689 1.72895 1.73491 1.73723 1.75174 1.76035 1.76152 1.76490 1.77084 1.78123 1.79067 1.79632 1.80023 1.81056 1.81540 1.82552 1.83068 1.84065 1.84636 1.85447 1.85977 1.87698 1.87714 1.88826 1.89429 1.89905 1.90635 1.90988 1.92630 1.92740 1.93074 1.93702 1.94232 1.94645 1.95785 1.96564 1.96862 1.97856 1.98367 1.98917 1.99929 2.00202 2.00814 2.01450 2.02248 2.02542 2.03415 2.04040 2.04570 2.05131 2.05747 2.06685 2.07996 2.08555 2.08874 2.10171 2.10584 2.11292 2.11599 2.11916 2.12596 2.13256 2.14740 2.15337 2.16876 2.18546 2.19740 2.20020 2.21885 2.23393 2.23740 2.24615 2.26543 2.27335 2.29059 2.29923 2.30725 2.32568 2.33734 2.34196 2.35616 2.36516 2.39201 2.41460 2.41978 2.42709 2.43427 2.44703 2.45336 2.46438 2.47506 2.48530 2.48925 2.49845 2.50997 2.51668 2.53006 2.53687 2.55796 2.56539 2.58105 2.58881 2.61767 2.62259 2.63176 2.65366 2.65840 2.66439 2.67062 2.68070 2.69262 2.71663 2.71988 2.72978 2.73930 2.74620 2.75313 2.75521 2.76818 2.77113 2.77416 2.78216 2.78341 2.79022 2.79134 2.79895 2.80494 2.81088 2.81475 2.82183 2.82239 2.82803 2.83499 2.84517 2.84704 2.85479 2.85750 2.87537 2.88663 2.89225 2.89643 2.90247 2.90544 2.91165 2.92600 2.93410 2.94040 2.94114 2.95367 2.96142 2.97101 2.98138 2.98250 2.98490 3.00076 3.01606 3.03519 3.03725 3.04853 3.07370 3.07962 3.09525 3.11091 3.11778 3.12440 3.13243 3.14499 3.14864 3.16439 3.16594 3.18468 3.19294 3.20306 3.22450 3.23749 3.25499 3.26865 3.29497 3.32973 3.33612 3.34861 3.35515 3.38087 3.38442 3.40852 3.43374 3.44548 3.44960 3.53519 3.54567 3.55270 3.56393 3.58395 3.60578 3.63633 3.64099 3.66948 3.67827 3.69754 3.70572 3.71729 3.73952 3.74005 3.74405 3.76447 3.77252 3.78451 3.80005 3.81184 3.83208 3.85274 3.86707 3.89029 3.90243 3.92038 3.95467 3.99375 4.00736 4.01476 4.02522 4.03606 4.03776 4.09951 4.10217 4.11278 4.13827 4.15478 4.15814 4.16191 4.17611 4.18383 4.19471 4.19868 4.26073 4.31420 4.37678 4.55663 4.57838 4.65492 4.70938 4.84019 4.85650 4.92289 4.96678 5.10333 5.14298 5.17048 5.23528 5.45073 5.47105 5.65188 5.87690 5.88560 6.33114 6.37922 6.38935 6.41340 6.43602 6.47200 6.50200 6.73126 6.81796 9.81884 23.52033 23.61799 23.64548 23.68068 23.79523 23.81135 23.87857 23.88453 23.94987 23.95824 23.96761 23.97973 23.99092 24.00668 24.02919 24.07783 24.08244 24.09379 24.10084 24.18449 24.19698 24.22435 24.34641 25.92966 26.21924 26.73748 35.86979 49.94336 49.98999 50.01288 66.75914 66.78297 66.83207 215.81939 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 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.443068 -0.075900 -0.038135 -0.052655 0.167812 -0.328215 -0.092844 -0.325130 -0.157371 -0.029439 -0.213074 -0.800890 -0.165075 -0.078356 -0.066022 -0.092564 0.274026 -0.120817 0.591252 -0.365531 -0.085483 -0.504182 -0.509909 -0.051192 -0.015953 -0.260172 -0.175463 0.110078 -0.155267 -0.098087 -0.208459 0.212023 0.212573 0.136856 0.180725 0.171976 0.163795 0.173036 0.170362 0.209974 0.260303 0.232624 0.162939 0.172806 0.166930 0.166440 0.181862 0.169969 0.170316 0.164437 -0.00000 -0.8880 1.7307 -5.3400 5.6833 -191.3496 -184.2723 -205.9865 -3.8037 2.0957 -36.6136 2.5198 9.5972 -12.1170 -3.8037 2.0957 -36.6136 -54.5248 -43.2722 -123.4430 10.3306 30.2785 -23.5049 -31.0494 -91.5623 -46.0751 9.6697 -6258.9126 -4646.4882 -4184.0557 138.4574 189.7683 -53.9149 -205.8791 -62.7359 -337.7575 -1783.2466 -1906.7555 -1577.5525 -104.6503 -21.4438 25.5004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum CONF180 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4917223 RMSD=3.456e-10 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -0.4275279717 1.8368882272 3.7019166045 0 -1.0205416402 -1.149624977 3.8989412054 0 0.9778864875 -0.8519835707 3.1047121022 0 -0.6001132208 -1.608775332 1.8168456162 0 1.0062024895 1.55372687 -0.4234841873 0 1.7149732919 3.6686303376 -0.734301231 0 0.1184675085 -3.4039728438 -1.1115008466 0 2.6727316031 1.3885756809 -3.3891593898 0 -1.8184096136 2.768259416 -0.6173919316 0 -1.4881680042 2.3911409177 0.7983829537 0 -0.5188779249 3.3012432576 0.0078364694 0 -1.7771581021 1.7388315758 -1.729659525 0 -2.9040297894 3.8112151097 -0.8103246792 0 -1.1227440463 1.0184069784 1.1998109289 0 0.8305155596 2.8922111554 -0.4190240918 0 -0.6972139166 0.6759157456 2.4137193501 0 2.2898390176 1.0173045602 -0.8180100448 0 -0.3404482995 -0.7286081059 2.8012926685 0 2.2547207558 -0.4583249719 -0.4828620887 0 2.4988624309 1.2412663425 -2.2578001473 0 1.2192183906 -1.2337564936 -1.0099691187 0 3.2049750806 -1.0144343862 0.3669535302 0 1.1311477689 -2.5744597013 -0.659030355 0 3.113868789 -2.3717473558 0.6895532545 0 2.0818094919 -3.1537922254 0.185530562 0 -0.9397316382 -2.817247953 -1.8196968523 0 -0.9014432871 -2.811403811 -3.2088987078 0 -2.0151534084 -2.2839693087 -1.1167020124 0 -1.9698799719 -2.2522349079 -3.9112196251 0 -3.0768272707 -1.7272717507 -1.8281828533 0 -3.0549570291 -1.7074013057 -3.2235152002 0 -2.0059705727 2.948485224 1.5721059157 0 -0.5363824543 4.3466460598 0.2878639101 0 -0.9900532806 0.9976546675 -1.6132413576 0 -2.7346772791 1.2134390495 -1.771172303 0 -1.6259333217 2.241414405 -2.6890614257 0 -2.919838387 4.5361939807 0.0067557238 0 -2.750724891 4.3514513276 -1.749006798 0 -3.8823193705 3.3227944176 -0.8548259337 0 -1.2123709317 0.2201526909 0.4728666905 0 3.0879698587 1.5278532826 -0.2758114313 0 0.4858888024 -0.7847571125 -1.6654255844 0 3.9975495483 -0.400632814 0.7776337861 0 3.8459666923 -2.8178453978 1.3523134182 0 1.9923747201 -4.2020929294 0.4439827099 0 -0.0442816119 -3.2303793659 -3.7222004785 0 -2.0093721103 -2.3000255737 -0.0346029192 0 -1.9497266306 -2.2403074589 -4.9949102672 0 -3.9171756881 -1.3043362527 -1.2901789131 0 -3.8799664355 -1.2686047646 -3.7725602991 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4275,1.8369,3.7019;-1.0205,-1.1496,3.8989;.9779,-.852,3.1047;-.6001,-1.6088,1.8168;1.0062,1.5537,-.4235;1.715,3.6686,-.7343;.1185,-3.404,-1.1115;2.6727,1.3886,-3.3892;-1.8184,2.7683,-.6174;-1.4882,2.3911,.7984;-.5189,3.3012,.0078;-1.7772,1.7388,-1.7297;-2.904,3.8112,-.8103;-1.1227,1.0184,1.1998;.8305,2.8922,-.419;-.6972,.6759,2.4137;2.2898,1.0173,-.818;-.3404,-.7286,2.8013;2.2547,-.4583,-.4829;2.4989,1.2413,-2.2578;1.2192,-1.2338,-1.01;3.205,-1.0144,.367;1.1311,-2.5745,-.659;3.1139,-2.3717,.6896;2.0818,-3.1538,.1855;-.9397,-2.8172,-1.8197;-.9014,-2.8114,-3.2089;-2.0152,-2.284,-1.1167;-1.9699,-2.2522,-3.9112;-3.0768,-1.7273,-1.8282;-3.055,-1.7074,-3.2235;-2.006,2.9485,1.5721;-.5364,4.3466,.2879;-.9901,.9977,-1.6132;-2.7347,1.2134,-1.7712;-1.6259,2.2414,-2.6891;-2.9198,4.5362,.0068;-2.7507,4.3515,-1.749;-3.8823,3.3228,-.8548;-1.2124,.2202,.4729;3.088,1.5279,-.2758;.4859,-.7848,-1.6654;3.9975,-.4006,.7776;3.846,-2.8178,1.3523;1.9924,-4.2021,.444;-.0443,-3.2304,-3.7222;-2.0094,-2.3,-.0346;-1.9497,-2.2403,-4.9949;-3.9172,-1.3043,-1.2902;-3.88,-1.2686,-3.7726; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF180 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1574 A 1388 A 1388 2024 1574 116 116 3459.3663916191 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 -0.0665845938 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.051187 0.000000 3.092228 2.170969 0.000000 3.931396 2.173178 2.172882 0.000000 4.376608 5.486271 4.270411 4.195325 0.000000 5.256008 7.222573 5.976393 6.302300 2.252061 0.000000 7.136787 5.611057 5.002769 3.509174 5.083328 7.260360 0.000000 7.752158 8.555650 7.075519 6.840915 3.405851 3.628253 5.889016 0.000000 4.632324 6.031888 5.897414 5.154434 3.080767 3.648168 6.487842 5.454958 0.000000 3.140487 4.729605 4.681713 4.221994 2.901053 3.773753 6.309697 5.987799 1.501898 0.000000 3.974784 5.933177 5.392609 5.233297 2.359178 2.382401 6.827814 5.038278 1.537454 1.546859 0.000000 5.597601 6.371561 6.137894 5.016932 3.080171 4.112158 5.515791 4.762157 1.516101 2.626789 2.653920 0.000000 5.512835 7.094691 7.220956 6.448748 4.531646 4.621829 7.828482 6.604532 1.517745 2.570839 2.572627 2.531756 0.000000 2.722824 3.463540 3.397007 2.748811 2.730214 4.337870 5.142005 5.966683 2.616899 1.476170 2.645146 3.086919 3.874713 0.000000 4.436049 6.197393 5.143679 5.225389 1.349973 1.218397 6.374047 3.804784 2.659233 2.666354 1.473221 3.138154 3.865813 3.153885 0.000000 1.755004 2.375505 2.370213 2.363366 3.423727 4.968402 5.453256 6.748172 3.850015 2.485341 3.565448 4.411764 5.009451 1.331146 3.907731 0.000000 5.337184 6.156609 4.539076 4.710688 1.446071 2.714223 4.934439 2.625882 4.470324 4.332839 3.713124 4.229914 5.897649 3.964508 2.409168 4.413967 0.000000 2.720382 1.358166 1.358415 1.345829 4.173932 6.005072 4.762156 7.203014 5.108802 3.880946 4.906622 5.355551 6.342375 2.495755 4.985171 1.500061 4.802705 0.000000 5.474928 5.514113 3.828311 3.842170 2.368687 4.169689 3.692642 3.468766 5.198013 4.875475 4.697658 4.757946 6.704395 4.052085 3.641226 4.288427 1.513618 4.194476 0.000000 6.666090 7.483851 5.954125 5.859106 2.385452 2.971132 5.344018 1.154082 4.864307 5.153531 4.299229 4.337148 6.155572 5.012063 2.981627 5.688376 1.472021 6.126705 2.469539 0.000000 5.860247 5.396388 4.139395 3.382527 2.856467 4.935095 2.435529 3.827515 5.039586 4.872367 4.962170 4.281648 6.518648 3.929396 4.186158 4.363623 2.500071 4.148910 1.396926 3.052918 0.000000 5.696235 5.508920 3.532936 4.115109 3.472009 5.036265 4.173997 4.490671 6.364912 5.814608 5.711490 6.066128 7.873552 4.853375 4.638717 4.719493 2.523802 4.310189 1.390837 3.532154 2.426365 0.000000 6.395883 5.237846 4.142001 3.171714 4.136788 6.270781 1.385043 5.053289 6.102972 5.800177 6.139314 5.311212 7.555289 4.630768 5.480189 4.832146 3.777381 4.188866 2.402390 4.357347 1.388668 2.790534 0.000000 6.271239 5.374672 3.564421 3.955575 4.592435 6.361638 3.644409 5.565117 7.242592 6.623873 6.770850 6.831661 8.757497 5.449991 5.843963 5.175457 3.799664 4.369400 2.402890 4.703083 2.788028 1.398095 2.406440 0.000000 6.600654 5.237431 3.877962 3.498711 4.867090 6.893918 2.366346 5.810396 7.136322 6.623187 6.961511 6.518999 8.623320 5.357721 6.203659 5.230149 4.295162 4.311735 2.782479 5.045824 2.420707 2.423070 1.397379 1.389525 0.000000 7.239582 5.957375 5.638202 3.847101 4.984124 7.091696 1.401989 5.762123 5.780615 5.855121 6.399448 4.633276 6.986689 4.884994 6.139510 5.493889 5.112465 5.106378 4.190008 5.337359 2.797172 5.020973 2.386343 4.788161 3.641965 0.000000 8.342097 7.300485 6.872619 5.176410 5.518334 7.413509 2.406332 5.517884 6.220078 6.593104 6.917962 4.864120 7.322745 5.844069 6.581360 6.619437 5.528077 6.385543 4.788489 5.375017 3.438236 5.733977 3.269464 5.613729 4.532017 1.389742 0.000000 6.536139 5.237620 5.369284 3.326248 4.933260 7.035163 2.409725 6.374003 5.080653 5.079559 5.890503 4.076185 6.167272 4.131382 5.947893 4.791843 5.433285 4.535909 4.686849 5.840011 3.402279 5.573392 3.192657 5.438486 4.386058 1.391086 2.428132 0.000000 8.778361 7.944533 7.737786 5.924612 5.958751 7.663393 3.677787 5.922997 6.006464 6.631240 6.950218 4.552467 6.874126 6.126775 6.819309 7.085097 6.197019 7.073493 5.728787 5.908300 4.430000 6.827448 4.505212 6.857543 5.832011 2.398940 1.395522 2.795064 0.000000 7.092533 6.112441 6.445175 4.408445 5.423031 7.298883 3.678977 6.723286 4.822803 5.136537 5.932962 3.703069 5.633891 4.530556 6.212301 5.425090 6.111813 5.469657 5.643183 6.331280 4.401027 6.692369 4.448786 6.714094 5.718526 2.399020 2.795356 1.394012 2.416601 0.000000 8.211393 7.428280 7.552617 5.607247 5.913387 7.605928 4.172479 6.512982 5.324703 5.952188 6.477642 3.967480 6.025064 5.543401 6.642176 6.558778 6.463538 6.680187 6.104429 6.361773 4.836600 7.249719 4.985163 7.335385 6.332457 2.770676 2.420053 2.419149 1.395411 1.395645 0.000000 2.874582 4.814534 5.069107 4.775454 3.873102 4.436614 7.215865 6.995550 2.204895 1.085080 2.186966 3.523815 2.688269 2.154970 3.466038 2.754220 5.281675 4.219701 5.829472 6.154372 5.878784 6.656657 6.732191 7.436164 7.474646 6.773837 7.566658 5.882886 7.557490 5.879745 6.765769 0.000000 4.238690 6.594186 6.103556 6.148893 3.268942 2.563812 7.903110 5.706934 2.225845 2.233948 1.082400 3.522871 2.664293 3.500378 2.117423 4.244925 4.504997 5.666914 5.609993 5.033538 5.992278 6.537981 7.181850 7.656533 7.944934 7.478361 7.974854 6.937192 7.951883 6.915489 7.438043 2.400796 0.000000 5.410328 5.915733 5.436270 4.325624 2.389514 3.901771 4.566715 4.089339 2.193839 2.829462 2.855945 1.087396 3.496299 2.816256 2.886169 4.050393 3.374977 4.784358 3.731781 3.556309 3.197501 5.056475 4.262630 5.787738 5.468677 3.820816 4.130726 3.473678 4.099091 3.438902 3.764856 3.870951 3.877597 0.000000 5.972129 6.377501 6.467097 5.039358 3.990769 5.186758 5.467732 5.647001 2.142014 3.089236 3.526126 1.092979 2.774950 3.385721 4.166195 4.685457 5.117885 5.514646 5.417438 5.256189 4.711845 6.694361 5.525363 7.287951 6.789694 4.412553 4.650501 3.630139 4.144347 2.961097 3.277680 3.836523 4.346161 1.764998 0.000000 6.514938 7.434206 7.065182 6.014937 3.540324 4.125493 6.115720 4.438017 2.146259 3.493375 3.101946 1.093577 2.761785 4.107587 3.407455 5.417719 4.509163 6.373186 5.216837 4.266172 4.794899 6.578560 5.908906 7.427114 7.149748 5.178487 5.130895 4.806548 4.669567 4.312386 4.233308 4.336119 3.805418 1.763142 1.768776 0.000000 5.210765 7.147375 7.336351 6.813090 4.949143 4.773187 8.574850 7.260618 2.174465 2.697704 2.699947 3.485124 1.092458 4.126470 4.116931 5.063130 6.340628 6.494677 7.208398 6.734024 7.173413 8.273606 8.210673 9.197363 9.175202 7.831338 8.270523 6.971029 7.895297 6.528602 7.031030 2.409625 2.407449 4.343929 3.773064 3.769301 0.000000 6.436834 8.071846 8.033484 7.270814 4.868139 4.630155 8.293689 6.393951 2.157837 3.453413 3.028296 2.788187 1.093838 4.738674 4.089440 5.920706 6.114783 7.233371 7.056313 6.122931 6.892109 8.290982 8.014064 9.248861 9.133702 7.394251 7.540399 6.705944 6.992393 6.087979 6.243110 3.681408 3.008684 3.790297 3.138132 2.569263 1.773536 0.000000 5.908249 7.126753 7.531820 6.498545 5.216637 5.609261 7.830809 7.289221 2.150258 3.055002 3.472375 2.775964 1.094343 4.140892 4.752488 5.275818 6.588792 6.505837 7.217928 6.857155 6.841923 8.398455 7.742790 9.152025 8.865627 6.876767 7.214961 5.915293 6.639271 5.205709 5.621218 3.090435 3.680938 3.787700 2.570244 3.102431 1.772295 1.771497 0.000000 3.695480 3.694736 3.587940 2.350769 2.739331 4.681730 4.173205 5.601293 2.837040 2.212513 3.192226 2.734317 4.171812 1.083370 3.479763 2.059130 3.816712 2.661196 3.659846 4.719372 3.197699 4.587850 3.818786 5.047896 4.724160 3.815230 4.779373 3.072754 5.089866 3.544501 4.557831 3.046625 4.185586 2.237360 2.887862 3.775490 4.664860 4.936687 4.303229 0.000000 5.317570 6.440289 4.641553 5.274430 2.087159 2.584233 5.817150 3.144003 5.072262 4.779142 4.029233 5.082092 6.434556 4.490780 2.641606 4.720910 1.091628 5.129741 2.163811 2.087453 3.414339 2.624893 4.561248 4.017398 4.810717 6.122570 6.583887 6.424870 7.286090 7.142158 7.542638 5.601895 4.625933 4.324361 6.019816 5.343578 6.724858 6.650817 7.220942 4.556702 0.000000 6.042824 5.776213 4.795914 3.739601 2.698454 4.712781 2.702244 3.532268 4.362579 4.478122 4.528218 3.390281 5.774574 3.748157 3.897740 4.491405 2.686964 4.542858 2.152622 2.916803 1.081201 3.402462 2.152261 3.869204 3.403723 2.487411 2.900741 2.967145 3.637016 3.688871 3.976997 5.534263 5.584951 2.314761 3.791572 3.829535 6.535112 6.071515 6.050644 2.909678 3.748336 0.000000 5.756669 5.956911 3.838929 4.866012 3.769664 4.904590 5.257010 4.724254 6.768556 6.155285 5.890211 6.649141 8.239725 5.330039 4.722808 5.086899 2.733661 4.798019 2.151658 3.762413 3.407161 1.083321 3.873730 2.161930 3.405956 6.079712 6.760502 6.579366 7.811785 7.654872 8.213080 6.920262 6.582786 5.705057 7.377298 7.114910 8.533274 8.631652 8.866858 5.255619 2.378264 4.295096 0.000000 6.741657 5.740311 3.893764 4.630903 5.507119 7.139290 4.506459 6.446086 8.195698 7.476187 7.635623 7.866473 9.704839 6.279186 6.695919 5.828674 4.673351 4.898012 3.386336 5.596785 3.871631 2.152695 3.387474 1.083615 2.141610 5.741477 6.583510 6.382303 7.864399 7.696102 8.354283 8.218519 8.465694 6.836640 8.325400 8.477648 10.083082 10.224155 10.114610 5.965705 4.702175 4.952809 2.489207 0.000000 7.275944 5.507446 4.396806 3.915488 5.903770 7.963265 2.562821 6.812594 8.014637 7.463947 7.924435 7.364013 9.474237 6.126080 7.240431 5.908360 5.378031 4.802507 3.865704 6.098059 3.394520 3.411378 2.146518 2.160606 1.083388 3.954654 4.863306 4.709057 6.202354 6.081471 6.719344 8.269836 8.916273 6.337541 7.521962 8.026637 10.033876 10.023438 9.634462 5.461455 5.877986 4.289206 4.310818 2.485359 0.000000 8.996755 7.960177 7.301255 5.798239 5.905313 7.721325 2.621521 5.369155 6.983626 7.356764 7.536611 5.627267 8.138872 6.591014 7.011587 7.303080 5.650244 6.993035 4.843863 5.348613 3.597101 5.673558 3.345874 5.493153 4.449325 2.142902 1.083395 3.401272 2.168046 3.878527 3.410618 8.369962 8.586856 4.818554 5.549078 5.788741 9.082599 8.288696 8.117663 5.556005 6.658031 3.239209 6.677752 6.407410 4.738067 0.000000 5.794641 4.215919 4.569008 2.427282 4.908801 7.070020 2.627948 6.839658 5.105254 4.792970 5.796343 4.386286 6.224903 3.649915 5.930604 4.070905 5.486495 3.646500 4.666400 6.148783 3.537240 5.385481 3.213734 5.174664 4.185110 2.144344 3.400760 1.082234 3.877112 2.164356 3.407875 5.488933 6.815565 3.795498 3.985746 5.274263 6.896706 6.908757 5.983043 2.691474 6.379164 3.343942 6.352207 6.039592 4.456555 4.280831 0.000000 9.724989 9.008527 8.723660 6.972826 6.635522 8.154653 4.551089 6.092155 6.653244 7.431393 7.601552 5.150261 7.419055 7.048240 7.416955 8.059835 6.784722 8.102826 6.419612 6.277187 5.189905 7.538123 5.329475 7.613830 6.627572 3.381557 2.148229 3.879006 1.083944 3.400254 2.154847 8.369733 8.561145 4.779232 4.789259 5.050506 8.478134 7.391128 7.198841 6.041038 7.864306 4.374508 8.489803 8.614573 6.997880 2.496148 4.961025 0.000000 6.853171 5.944863 6.594037 4.555128 5.758414 7.533956 4.552671 7.421885 4.630712 4.890677 5.868955 3.746157 5.236945 4.405001 6.396131 5.292298 6.643793 5.464850 6.281704 6.970074 5.144516 7.318139 5.243771 7.382025 6.448723 3.381488 3.879095 2.146500 3.400048 1.083747 2.154918 5.471003 6.771527 3.737857 2.822915 4.447360 6.065354 5.793019 4.647697 3.570485 7.623798 4.449466 8.230152 8.339056 6.806401 4.962225 2.491502 4.297899 0.000000 8.799501 8.187942 8.430254 6.489577 6.561746 8.056715 5.256283 7.081346 5.522805 6.325185 6.817025 4.199990 5.960861 6.128391 7.123709 7.223651 7.212576 7.485675 7.008071 7.020214 5.799553 8.209542 6.042399 8.369057 7.400215 3.854472 3.401403 3.400305 2.152948 2.153140 1.083805 7.061244 7.694000 4.260304 3.387888 4.309857 6.992908 6.079061 5.440048 5.230307 8.282486 4.871839 9.138539 9.399708 7.801857 4.308547 4.305262 2.482775 2.482917 0.000000 C23H19ClF3NO3 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 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8217,-1.3677,-1.0241;-1.6818,-3.0327,-2.4235;-1.3911,-3.126,-.2741;.0214,-2.0356,-1.514;-.9228,.7332,1.4932;-2.3267,1.9124,2.801;3.2899,-1.3673,-.4255;1.1321,2.0055,3.8929;-1.7191,2.747,-.6981;-2.3537,1.4072,-.9387;-2.5306,2.097,.4345;-.2137,2.8897,-.5887;-2.3857,3.9448,-1.3496;-1.5724,.1648,-1.097;-1.9422,1.5963,1.6889;-2.102,-1.0537,-1.1786;-.2587,.1615,2.6435;-1.2875,-2.3018,-1.3489;.6439,-.9316,2.1132;.5079,1.2058,3.3425;1.5757,-.6018,1.1261;.5134,-2.24,2.5665;2.3656,-1.6041,.5785;1.3344,-3.2313,2.0206;2.2562,-2.9228,1.0277;3.305,-.0946,-1.0132;4.2044,.8553,-.5439;2.4426,.1761,-2.0706;4.2366,2.1118,-1.1502;2.4827,1.4348,-2.6685;3.3754,2.404,-2.2085;-3.2804,1.4145,-1.5032;-3.5067,2.5304,.6103;.2735,2.0464,-.1051;.2123,2.9996,-1.5893;.0288,3.7903,-.0177;-3.4678,3.8155,-1.4251;-2.1853,4.8525,-.7731;-1.9858,4.0872,-2.3583;-.4932,.2315,-1.1653;-.9991,-.2385,3.3387;1.6611,.4195,.7814;-.2199,-2.4855,3.3252;1.242,-4.2554,2.3626;2.8841,-3.687,.5857;4.8565,.6106,.2859;1.7508,-.5852,-2.4068;4.9325,2.8612,-.791;1.8115,1.6579,-3.4896;3.3993,3.3831,-2.6727; 0.1529055 0.1307253 0.1165804 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= 1388 RedAO= T EigKep= 1.01D-06 NBF= 1388 NBsUse= 1382 1.00D-06 EigRej= 7.86D-07 NBFU= 1382 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= 1559 1553 1553 1559 1559 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.49700848824 -1928.54596693311 -0.048958444874 -1928.59503669628 -0.049069763168 -1928.59578578687 -0.000749090588 -1928.59586953032 -0.000083743455 -1928.59587525286 -0.000005722535 -1928.59587671077 -0.000001457917 -1928.59587681495 -0.000000104180 -1928.59587683686 -0.000000021905 -1928.59587683720 -0.000000000337 -1928.59587683716 0.000000000034 -1928.59587683740 -0.000000000236 -1928.59587684 12 1.921217036426e+03 -1.144593448077e+04 4.136803229817e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410595977 LenY= 1408116927 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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3.17687 3.17944 3.18372 3.19491 3.19929 3.20408 3.21034 3.21576 3.22717 3.23153 3.23654 3.23884 3.24520 3.25128 3.25346 3.26211 3.26729 3.27347 3.28046 3.28726 3.28941 3.29437 3.29739 3.30000 3.30347 3.31187 3.31622 3.31940 3.32638 3.33351 3.33644 3.34925 3.35227 3.35539 3.35746 3.36028 3.37443 3.38007 3.38400 3.38778 3.39186 3.40631 3.41113 3.41350 3.42419 3.42506 3.42939 3.43719 3.44114 3.45176 3.45570 3.45859 3.46703 3.47170 3.47689 3.49331 3.49521 3.49777 3.50588 3.51885 3.52868 3.53014 3.54179 3.54967 3.56139 3.56453 3.56987 3.57280 3.58520 3.59018 3.59251 3.59601 3.60123 3.60680 3.61044 3.61757 3.62004 3.62785 3.63818 3.64330 3.64876 3.65254 3.65877 3.66791 3.66926 3.67346 3.68000 3.68463 3.69051 3.69939 3.70033 3.71115 3.71203 3.72514 3.73214 3.73823 3.74137 3.74916 3.76846 3.77423 3.77895 3.79079 3.79389 3.80276 3.80820 3.82212 3.82575 3.83060 3.84600 3.85414 3.86783 3.87679 3.88513 3.90266 3.90993 3.92611 3.92929 3.94517 3.95728 3.96491 3.96917 3.97859 3.98265 4.00943 4.01635 4.02374 4.03436 4.04722 4.05551 4.06551 4.10054 4.10470 4.11881 4.13557 4.15118 4.15363 4.18488 4.19282 4.20279 4.20640 4.21315 4.22082 4.22905 4.23242 4.23867 4.24427 4.24965 4.26370 4.27428 4.28519 4.29454 4.30243 4.31265 4.31896 4.32874 4.33343 4.33860 4.34447 4.34985 4.35863 4.36281 4.36537 4.37107 4.37211 4.38333 4.39066 4.39234 4.40340 4.40841 4.41992 4.43104 4.43726 4.44467 4.45093 4.45755 4.46288 4.46704 4.47702 4.48134 4.48783 4.49447 4.49626 4.50635 4.50946 4.51818 4.52662 4.53548 4.54533 4.55688 4.56205 4.56224 4.57133 4.57889 4.58824 4.59245 4.60102 4.60812 4.61368 4.61801 4.62452 4.63437 4.64651 4.64829 4.65662 4.66051 4.67500 4.69117 4.70021 4.71387 4.72437 4.72931 4.73500 4.74011 4.74447 4.75079 4.75592 4.76127 4.77260 4.77892 4.78303 4.79366 4.81217 4.81500 4.82467 4.82764 4.83956 4.84655 4.86102 4.87261 4.88164 4.89382 4.92371 4.94219 4.95166 4.96190 4.97374 4.98304 5.00319 5.01560 5.02908 5.04730 5.06610 5.08242 5.10216 5.15251 5.17414 5.17736 5.18650 5.19545 5.20619 5.20890 5.22871 5.23938 5.26285 5.26767 5.29162 5.31354 5.33661 5.35782 5.36287 5.37361 5.39132 5.42640 5.42733 5.45046 5.50251 5.51847 5.53237 5.55370 5.56065 5.58265 5.58597 5.61782 5.62206 5.63516 5.64374 5.68161 5.69109 5.71818 5.74886 5.77093 5.77441 5.78229 5.80899 5.81819 5.83110 5.84005 5.86745 5.87188 5.89024 5.91016 5.91879 5.93557 5.94190 5.94992 5.96215 5.96963 5.97450 6.00230 6.01077 6.02380 6.03151 6.11674 6.14738 6.21278 6.27507 6.31475 6.33412 6.41286 6.42386 6.49727 6.50745 6.52346 6.54366 6.54729 6.56966 6.58604 6.59226 6.59703 6.60208 6.60882 6.62178 6.62802 6.66530 6.67344 6.68435 6.69890 6.72976 6.74317 6.75769 6.77476 6.80306 6.81509 6.84516 6.86199 6.87161 6.88965 6.93057 7.02976 7.04985 7.09515 7.10535 7.10839 7.11593 7.12769 7.13524 7.14498 7.15288 7.17256 7.18110 7.20288 7.20976 7.22639 7.23236 7.23958 7.25265 7.25918 7.27478 7.28576 7.29120 7.29617 7.31005 7.32023 7.32249 7.32962 7.33516 7.33700 7.34049 7.35149 7.35901 7.36879 7.37989 7.38353 7.38988 7.39731 7.41644 7.41765 7.44209 7.45154 7.45996 7.46656 7.47348 7.47629 7.48233 7.48913 7.49707 7.51306 7.53192 7.53990 7.55606 7.57633 7.59747 7.61642 7.61767 7.63447 7.63908 7.64602 7.65226 7.66548 7.67712 7.68143 7.68717 7.70613 7.71445 7.71874 7.71981 7.74118 7.81705 7.82971 7.86388 7.87093 7.89366 7.90794 7.92201 7.93348 7.94803 7.95604 7.95805 7.96744 7.97637 7.98323 7.99862 8.01060 8.01959 8.02580 8.05392 8.07212 8.08528 8.11148 8.12123 8.13066 8.13415 8.15743 8.18962 8.23691 8.24928 8.26938 8.28007 8.29029 8.29445 8.31954 8.32675 8.37977 8.39912 8.43183 8.46048 8.47590 8.51735 8.52808 8.55940 8.61104 8.61896 8.71396 8.72479 8.75316 8.89603 8.91241 9.04042 9.10416 9.15956 9.38556 9.39733 10.10759 10.20798 10.21185 10.88670 10.89623 11.19391 14.40377 14.44525 14.46414 14.51870 14.52181 14.55263 14.60419 14.64468 14.68201 14.81694 14.98822 15.03117 15.11254 15.12793 15.24452 19.28859 19.29269 19.32751 19.36020 19.36208 19.37227 19.37970 19.39235 19.41941 19.44740 19.46674 19.47988 19.63225 19.84963 19.88062 23.98242 24.12772 24.25032 24.34226 24.46947 24.48446 24.56050 24.61449 24.64182 24.77439 24.96575 24.97591 24.98744 24.99924 25.14287 25.25173 25.39185 25.40028 25.40163 25.41729 25.76066 25.80668 25.81335 26.17582 26.84248 28.40699 37.01355 50.26906 50.31379 50.48930 66.99349 67.03255 67.06146 216.13106 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 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.728995 -0.462537 -0.407858 -0.436349 -0.151577 -0.790554 -0.884614 -1.190523 0.409804 -0.138696 -0.362478 -0.669386 -0.208873 -0.384436 0.555603 0.209782 0.612257 1.501251 1.007592 0.667089 -0.643635 -0.705871 0.187093 -0.007977 -0.146258 0.237373 -0.107398 0.038069 -0.095144 -0.013305 -0.398826 0.158898 0.164856 0.270379 0.190860 0.157029 0.161846 0.160489 0.160175 0.359113 0.183467 0.254223 0.166683 0.158369 0.158509 0.162532 0.181708 0.158100 0.147605 0.154539 -0.00000 -0.7801 1.4929 -5.4341 5.6892 -190.5002 -183.8626 -205.5723 -4.0187 1.9600 -36.1372 2.8115 9.4491 -12.2606 -4.0187 1.9600 -36.1372 -51.8673 -46.2972 -124.6481 9.5564 27.1496 -24.4354 -31.3556 -92.5168 -46.3163 9.5333 -6242.9306 -4642.0069 -4175.5434 131.8338 184.6750 -49.5599 -196.8157 -61.1441 -330.3153 -1780.8857 -1899.0172 -1573.9617 -100.9714 -20.7605 25.3819 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 APULGAR 2024-10-08T00:00:00.000 0 Single Point CONF180 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5958768 RMSD=3.822e-09 Dipole=-2.1907103,0.0108296,0.4590032 Quadrupole=13.7075042,-3.3798983,-10.3276058,-17.4631203,16.4591201,8.5114804 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -0.4275279717 1.8368882272 3.7019166045 0 -1.0205416402 -1.149624977 3.8989412054 0 0.9778864875 -0.8519835707 3.1047121022 0 -0.6001132208 -1.608775332 1.8168456162 0 1.0062024895 1.55372687 -0.4234841873 0 1.7149732919 3.6686303376 -0.734301231 0 0.1184675085 -3.4039728438 -1.1115008466 0 2.6727316031 1.3885756809 -3.3891593898 0 -1.8184096136 2.768259416 -0.6173919316 0 -1.4881680042 2.3911409177 0.7983829537 0 -0.5188779249 3.3012432576 0.0078364694 0 -1.7771581021 1.7388315758 -1.729659525 0 -2.9040297894 3.8112151097 -0.8103246792 0 -1.1227440463 1.0184069784 1.1998109289 0 0.8305155596 2.8922111554 -0.4190240918 0 -0.6972139166 0.6759157456 2.4137193501 0 2.2898390176 1.0173045602 -0.8180100448 0 -0.3404482995 -0.7286081059 2.8012926685 0 2.2547207558 -0.4583249719 -0.4828620887 0 2.4988624309 1.2412663425 -2.2578001473 0 1.2192183906 -1.2337564936 -1.0099691187 0 3.2049750806 -1.0144343862 0.3669535302 0 1.1311477689 -2.5744597013 -0.659030355 0 3.113868789 -2.3717473558 0.6895532545 0 2.0818094919 -3.1537922254 0.185530562 0 -0.9397316382 -2.817247953 -1.8196968523 0 -0.9014432871 -2.811403811 -3.2088987078 0 -2.0151534084 -2.2839693087 -1.1167020124 0 -1.9698799719 -2.2522349079 -3.9112196251 0 -3.0768272707 -1.7272717507 -1.8281828533 0 -3.0549570291 -1.7074013057 -3.2235152002 0 -2.0059705727 2.948485224 1.5721059157 0 -0.5363824543 4.3466460598 0.2878639101 0 -0.9900532806 0.9976546675 -1.6132413576 0 -2.7346772791 1.2134390495 -1.771172303 0 -1.6259333217 2.241414405 -2.6890614257 0 -2.919838387 4.5361939807 0.0067557238 0 -2.750724891 4.3514513276 -1.749006798 0 -3.8823193705 3.3227944176 -0.8548259337 0 -1.2123709317 0.2201526909 0.4728666905 0 3.0879698587 1.5278532826 -0.2758114313 0 0.4858888024 -0.7847571125 -1.6654255844 0 3.9975495483 -0.400632814 0.7776337861 0 3.8459666923 -2.8178453978 1.3523134182 0 1.9923747201 -4.2020929294 0.4439827099 0 -0.0442816119 -3.2303793659 -3.7222004785 0 -2.0093721103 -2.3000255737 -0.0346029192 0 -1.9497266306 -2.2403074589 -4.9949102672 0 -3.9171756881 -1.3043362527 -1.2901789131 0 -3.8799664355 -1.2686047646 -3.7725602991