Gaussian 16 GINC-CIBELES03 ALCAMI Optimization Pyridaben CONF191 water EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 97 97 694 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H25ClN2OS)] C1[X(C19H25ClN2OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 339.7340999999997 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6656,-1.2388,2.7257;.2281,-.2184,.4618;-4.4882,-.897,2.1044;-4.2289,.0899,.0473;-3.4444,.533,-.9151;6.6833,.2255,-.8378;-5.7073,.2391,-.1953;5.1615,.264,-.9158;7.2597,1.4058,-1.6288;7.1154,.3377,.6295;7.2604,-1.0663,-1.413;-6.319,1.1427,.8751;-6.3685,-1.1389,-.2228;-5.9374,.8973,-1.5519;4.4041,-.774,-1.4527;4.4704,1.381,-.4373;2.3441,.4188,-1.0454;3.0179,-.7003,-1.5144;3.0897,1.4585,-.4964;-3.7536,-.4827,1.2153;.8496,.4951,-1.1018;-1.4986,-.0995,.3075;-2.3148,-.5503,1.2982;-2.1608,.4561,-.8218;8.3509,1.3912,-1.59;6.9637,1.3607,-2.6786;6.9312,2.3666,-1.2302;8.204,.3027,.7086;6.7838,1.2724,1.0838;6.7125,-.4841,1.2244;8.3486,-1.0473,-1.3351;6.9114,-1.9494,-.8748;7.0124,-1.1946,-2.4682;-6.2618,.7275,1.877;-7.3734,1.2933,.6418;-5.8398,2.1225,.8768;-7.4227,-1.015,-.4721;-6.3166,-1.6629,.7268;-5.9211,-1.7698,-.992;-5.5492,.3057,-2.3794;-5.5162,1.8993,-1.6125;-7.0155,.9849,-1.6876;4.8851,-1.6621,-1.8388;5.0168,2.2137,-.0116;2.4585,-1.5241,-1.9419;2.5855,2.3405,-.1192;.5121,1.5276,-1.1878;.4595,-.0798,-1.9412;-1.6177,.8473,-1.6689; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476189/Gau-3957262.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476189/" 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 Pyridaben CONF191 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 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 21 22 22 24 23 21 22 20 5 7 20 24 8 9 10 11 12 13 14 15 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 18 43 19 44 18 19 21 45 46 23 47 48 23 24 49 1.7127 1.8276 1.7376 1.2255 1.3183 1.5056 1.385 1.2893 1.5242 1.5334 1.5337 1.5273 1.5285 1.5287 1.5253 1.3926 1.398 1.092 1.0916 1.0908 1.092 1.0909 1.0916 1.0911 1.0915 1.0916 1.0861 1.0903 1.0907 1.0903 1.0858 1.0908 1.0888 1.0886 1.0901 1.3894 1.0813 1.3842 1.0831 1.388 1.3922 1.4975 1.0838 1.0837 1.4427 1.0896 1.0896 1.3605 1.4222 1.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 A89 21 5 5 7 4 8 8 8 9 9 10 4 4 4 12 12 13 6 6 15 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 7 7 7 40 40 41 8 8 18 8 8 19 18 18 19 15 15 17 16 16 17 3 3 4 2 2 2 17 17 47 2 2 23 1 1 20 5 5 22 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 22 7 20 20 24 9 10 11 10 11 11 12 13 14 13 14 14 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 18 43 43 19 44 44 19 21 21 17 45 45 17 46 46 4 23 23 17 47 48 47 48 48 23 24 24 20 22 22 22 49 49 103.6052 115.6838 123.396 120.9201 121.3043 109.2335 109.1751 112.2934 109.3484 108.3424 108.4057 109.8047 109.772 109.525 111.863 107.8977 107.9191 122.9512 119.7521 117.2965 110.3036 111.2502 112.1017 107.7361 107.4384 107.8246 110.3531 112.0522 111.2417 107.483 107.7165 107.8095 109.5883 112.1977 112.1894 107.3222 107.312 107.9975 113.5127 108.5928 110.8739 107.5279 108.587 107.5269 108.658 113.4891 110.9017 107.5112 107.5237 108.5376 112.81 112.8472 107.133 108.6529 107.5592 107.5683 121.3451 120.5213 118.1331 121.5515 119.9633 118.4847 118.3799 120.8568 120.7512 120.8062 119.4832 119.7086 120.6155 119.6567 119.7258 123.0878 122.7045 114.2076 106.6951 109.3979 109.3485 111.1174 111.062 109.1706 120.588 124.0513 115.3607 116.4069 120.8419 122.7511 122.9783 114.9924 122.0292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 22 22 22 21 21 7 20 5 5 5 20 20 20 5 5 7 7 4 4 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 6 6 16 16 6 6 15 15 8 8 43 43 8 8 44 44 19 19 21 21 18 18 21 21 18 18 18 19 19 19 3 3 4 4 2 2 24 24 2 2 23 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 21 21 21 22 22 5 5 7 7 7 7 7 7 20 20 20 20 24 24 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 17 47 48 23 24 24 24 12 13 14 12 13 14 3 23 3 23 22 49 15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 43 18 43 19 44 19 44 17 45 17 45 17 46 17 46 15 45 15 45 16 46 16 46 2 47 48 2 47 48 1 22 1 22 1 20 1 20 5 49 5 49 -179.6604 60.0496 -59.4638 179.5502 -0.4474 -179.8414 0.0285 -118.4451 118.1848 -0.1335 61.6816 -61.6886 179.9932 -179.7391 0.292 0.1242 -179.8447 -0.1589 179.8697 120.3312 -59.4992 -120.1417 60.0279 0.1148 -179.7156 -179.6243 -60.1264 60.6979 60.9557 -179.5464 -58.7221 -57.012 62.4859 -176.6898 179.4738 -60.791 59.9735 -61.0702 58.665 179.4295 56.8579 176.593 -62.6425 -179.9995 -60.8863 60.9053 59.2689 178.3821 -59.8262 -59.2982 59.815 -178.3934 -64.3517 176.118 58.1915 57.7825 -61.7478 -179.6743 176.3346 56.8043 -61.1222 -175.8787 64.582 -57.9002 61.9684 -57.5709 179.947 -56.571 -176.1103 61.4076 61.7574 -61.8642 179.9303 -178.7515 57.6269 -60.5786 -57.707 178.6714 60.4659 -179.6197 0.1104 0.2147 179.9447 179.6405 -0.1038 -0.1994 -179.9436 0.2872 179.7664 -179.4491 0.0301 -0.3171 -179.8058 179.4308 -0.0579 -0.7932 179.7288 -179.5328 0.9891 0.8072 -179.7044 179.5482 -0.9634 89.4462 -151.3749 -29.6421 -89.2635 29.9154 151.6482 -0.3939 179.5104 179.5751 -0.5206 0.3156 -179.5846 -179.6866 0.4132 179.934 -0.0965 -0.0637 179.9057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 718 A 694 A 1095 718 2276.9287003270 49 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= 694 RedAO= T EigKep= 1.35D-06 NBF= 694 NBsUse= 690 1.00D-06 EigRej= 9.80D-07 NBFU= 690 Berny optimization. local minimum Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00323 0.00331 0.00385 0.00387 0.00407 0.00427 0.00445 0.00717 0.00811 0.01430 0.01451 0.01652 0.01742 0.01977 0.02075 0.02118 0.02159 0.02205 0.02209 0.02231 0.02237 0.02240 0.02254 0.02267 0.02431 0.02643 0.04659 0.05037 0.05266 0.05344 0.05372 0.05405 0.05417 0.05438 0.05439 0.05448 0.05608 0.05609 0.05706 0.05762 0.05837 0.05877 0.05950 0.06011 0.06170 0.06620 0.06979 0.11101 0.13560 0.14807 0.14954 0.15201 0.15422 0.15906 0.15950 0.15978 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16010 0.16022 0.16031 0.16054 0.16088 0.16486 0.17921 0.19835 0.22001 0.22293 0.22986 0.23320 0.24309 0.24687 0.24951 0.24999 0.25071 0.25108 0.25242 0.26087 0.28513 0.29102 0.29216 0.29470 0.29692 0.29714 0.30223 0.31453 0.31962 0.33369 0.33824 0.34581 0.34585 0.34627 0.34628 0.34635 0.34639 0.34686 0.34711 0.34714 0.34725 0.34756 0.34771 0.34776 0.34799 0.34869 0.34921 0.34981 0.35130 0.35379 0.35547 0.35554 0.35662 0.35776 0.35898 0.36543 0.38181 0.39534 0.42510 0.42758 0.43541 0.46272 0.46673 0.47191 0.47380 0.48798 0.51352 0.54210 0.60377 0.67707 0.92393 -4.70503625e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 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1.95794 1.89611 1.89636 2.14701 2.08996 2.04621 1.91986 1.93368 1.94979 1.88776 1.88322 1.88764 1.91968 1.95002 1.93361 1.88299 1.88789 1.88774 1.90852 1.95053 1.95080 1.88058 1.88026 1.89054 1.96089 1.89413 1.92558 1.89131 1.90212 1.88815 1.89410 1.96054 1.92553 1.89163 1.88820 1.90220 1.95671 1.95663 1.86913 1.89899 1.89006 1.88993 2.11812 2.10286 2.06221 2.12219 2.09122 2.06977 2.06486 2.11025 2.10790 2.10924 2.08699 2.08695 2.10573 2.09084 2.08661 2.13443 2.15308 1.99567 1.86963 1.88967 1.89104 1.94383 1.94418 1.92314 2.11523 2.15336 2.01459 2.02472 2.11703 2.14143 2.15792 2.00336 2.12191 3.13263 1.03443 -1.05119 -3.13520 0.00673 3.13917 -0.00281 -2.07315 2.06974 -0.00199 1.06882 -1.07148 3.13998 -3.13712 0.00498 0.00407 -3.13702 -0.00117 3.14094 2.09086 -1.04856 -2.10678 1.03699 -0.00820 3.13557 -3.14140 -1.05509 1.05082 1.05605 -3.14083 -1.03492 -0.99893 1.08738 -3.08990 3.14006 -1.05242 1.05374 -1.05727 1.03343 3.13959 0.99788 3.08859 -1.08845 -3.13918 -1.05854 1.06360 1.03509 3.11573 -1.04532 -1.03066 1.04997 -3.11108 -1.11515 3.07706 1.01118 0.99054 -1.10044 3.11688 3.08730 0.99632 -1.06955 -3.07865 1.11339 -1.01276 1.09910 -0.99205 -3.11820 -0.99751 -3.08866 1.06838 1.07099 -1.07092 -3.14145 -3.13824 1.00304 -1.06750 -1.00365 3.13762 1.06709 3.14110 -0.00122 -0.00262 3.13824 -3.14136 0.00142 0.00229 -3.13812 0.00476 -3.14125 -3.13611 0.00106 -0.00407 -3.14154 3.13635 -0.00112 -0.00629 3.13972 -3.12820 0.01781 0.00595 -3.13975 3.12788 -0.01783 1.57931 -2.64058 -0.48583 -1.54210 0.52119 2.67594 -0.00250 3.13851 3.13858 -0.00359 -0.00007 -3.14106 3.14121 0.00022 -3.13955 0.00149 0.00236 -3.13978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001588 0.000350 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.374040e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 21 22 22 24 23 21 22 20 5 7 20 24 8 9 10 11 12 13 14 15 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 18 43 19 44 18 19 21 45 46 23 47 48 23 24 49 1.7433 1.8597 1.7628 1.2383 1.3353 1.5279 1.4014 1.3023 1.5361 1.5449 1.5449 1.5375 1.5364 1.5363 1.5319 1.4001 1.4053 1.0944 1.0941 1.0927 1.0944 1.0926 1.0941 1.0934 1.0936 1.0936 1.0878 1.0925 1.0931 1.0925 1.0878 1.0931 1.0905 1.0905 1.0923 1.3959 1.0819 1.3903 1.0836 1.3953 1.3997 1.503 1.0853 1.0853 1.4474 1.0894 1.0893 1.3724 1.4276 1.0802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 A89 21 5 5 7 4 8 8 8 9 9 10 4 4 4 12 12 13 6 6 15 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 7 7 7 40 40 41 8 8 18 8 8 19 18 18 19 15 15 17 16 16 17 3 3 4 2 2 2 17 17 47 2 2 23 1 1 20 5 5 22 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 22 7 20 20 24 9 10 11 10 11 11 12 13 14 13 14 14 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 18 43 43 19 44 44 19 21 21 17 45 45 17 46 46 4 23 23 17 47 48 47 48 48 23 24 24 20 22 22 22 49 49 104.0471 115.8139 123.4943 120.6918 120.3997 109.2792 109.2687 112.4076 109.2513 108.2996 108.284 108.8972 108.9246 109.516 112.1818 108.6399 108.6521 123.0146 119.7461 117.2392 109.9995 110.7918 111.715 108.1604 107.9006 108.1535 109.9894 111.7277 110.7882 107.8876 108.1684 108.1595 109.3502 111.7573 111.7725 107.749 107.7311 108.3192 112.3504 108.5264 110.3281 108.3639 108.9832 108.1824 108.5238 112.3315 110.325 108.3819 108.1853 108.988 112.1111 112.1076 107.0937 108.8041 108.2919 108.2847 121.3592 120.4851 118.1557 121.5924 119.8182 118.5894 118.3075 120.909 120.7737 120.8508 119.5758 119.5729 120.6497 119.7956 119.5543 122.2949 123.3615 114.3435 107.1209 108.2688 108.3449 111.3747 111.3963 110.1892 121.1947 123.3784 115.4269 116.0077 121.2969 122.6955 123.6395 114.7845 121.576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 22 22 22 21 21 7 20 5 5 5 20 20 20 5 5 7 7 4 4 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 6 6 16 16 6 6 15 15 8 8 43 43 8 8 44 44 19 19 21 21 18 18 21 21 18 18 18 19 19 19 3 3 4 4 2 2 24 24 2 2 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 21 21 21 22 22 5 5 7 7 7 7 7 7 20 20 20 20 24 24 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 17 47 48 23 24 24 24 12 13 14 12 13 14 3 23 3 23 22 49 15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 43 18 43 19 44 19 44 17 45 17 45 17 46 17 46 15 45 15 45 16 46 16 46 2 47 48 2 47 48 1 22 1 22 1 20 1 20 5 49 5 179.494 59.2757 -60.2203 -179.6424 0.3756 179.8621 -0.1528 -118.7691 118.6 -0.1001 61.2453 -61.3856 179.9144 -179.7534 0.2721 0.2309 -179.7435 -0.0653 179.9641 119.8037 -60.0722 -120.7038 59.4203 -0.4635 179.6607 -179.9893 -60.4526 60.2073 60.5075 -179.9558 -59.296 -57.2356 62.3011 -177.039 179.9164 -60.295 60.3786 -60.5739 59.2147 179.8883 57.179 176.9676 -62.3588 -179.8623 -60.6505 60.9386 59.3058 178.5176 -59.8933 -59.0541 60.1577 -178.2532 -63.8951 176.3004 57.9344 56.7535 -63.051 178.5829 176.888 57.0835 -61.2826 -176.39 63.7965 -58.0239 62.9773 -56.8361 -178.6565 -57.1501 -176.9635 61.2161 61.3585 -61.3638 -179.9973 -179.8131 57.4646 -61.1688 -57.5103 179.7674 61.1339 179.972 -0.0699 -0.1492 179.8088 -179.9868 0.0815 0.1303 -179.8014 0.2722 -179.9808 -179.6869 0.0601 -0.2322 -179.9964 179.7004 -0.0639 -0.3598 179.8932 -179.2313 1.0217 0.3399 -179.8953 179.213 -1.0222 90.4594 -151.3244 -27.8612 -88.3843 29.832 153.2952 -0.1406 179.8295 179.8336 -0.1963 -0.003 -179.9715 179.9803 0.0118 -179.8868 0.0819 0.1303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0543255857 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6656,-1.2388,2.7257;.2281,-.2184,.4618;-4.4882,-.897,2.1044;-4.2289,.0899,.0473;-3.4444,.533,-.9151;6.6833,.2255,-.8378;-5.7073,.2391,-.1953;5.1615,.264,-.9158;7.2597,1.4058,-1.6288;7.1154,.3377,.6295;7.2604,-1.0663,-1.413;-6.3191,1.1427,.8751;-6.3685,-1.1389,-.2228;-5.9374,.8974,-1.5519;4.4041,-.774,-1.4527;4.4704,1.381,-.4373;2.3441,.4188,-1.0454;3.0179,-.7003,-1.5144;3.0897,1.4585,-.4964;-3.7536,-.4827,1.2153;.8496,.4951,-1.1018;-1.4986,-.0995,.3075;-2.3149,-.5503,1.2982;-2.1608,.4561,-.8218;8.3509,1.3912,-1.59;6.9637,1.3607,-2.6786;6.9312,2.3666,-1.2302;8.204,.3027,.7086;6.7838,1.2724,1.0838;6.7125,-.4841,1.2244;8.3486,-1.0473,-1.3351;6.9114,-1.9494,-.8748;7.0124,-1.1946,-2.4682;-6.2618,.7275,1.877;-7.3734,1.2932,.6417;-5.8398,2.1225,.8768;-7.4227,-1.015,-.4721;-6.3166,-1.6629,.7268;-5.9211,-1.7698,-.992;-5.5492,.3057,-2.3794;-5.5162,1.8993,-1.6125;-7.0155,.9849,-1.6876;4.8851,-1.6621,-1.8388;5.0168,2.2137,-.0116;2.4585,-1.5241,-1.9419;2.5855,2.3405,-.1192;.5121,1.5276,-1.1878;.4595,-.0798,-1.9412;-1.6177,.8473,-1.6689; 0.000000 3.122870 0.000000 2.910299 5.040000 0.000000 3.938237 4.486773 2.296295 0.000000 4.422533 3.993411 3.500273 1.318320 0.000000 9.194862 6.599665 11.606787 10.948819 10.132626 0.000000 5.201111 5.989107 2.839985 1.505591 2.392751 12.407215 0.000000 7.882162 5.144868 10.177751 9.441272 8.610123 1.524231 10.892706 0.000000 10.276977 7.513497 12.540036 11.684533 10.763307 1.533361 13.098054 2.492850 0.000000 9.164345 6.911809 11.761937 11.361926 10.673968 1.533699 12.849581 2.492225 2.502344 0.000000 9.840260 7.327138 12.264948 11.639239 10.835008 1.527266 13.089964 2.534166 2.481466 2.482729 0.000000 5.545372 6.699868 3.003953 2.482431 3.440975 13.146703 1.528481 11.652613 13.810201 13.460815 13.946889 0.000000 5.551679 6.695560 3.001704 2.482108 3.438711 13.137285 1.528693 11.635717 13.934845 13.591276 13.680926 2.532466 0.000000 6.411677 6.581284 4.323035 2.475595 2.598766 12.658754 1.525344 11.135217 13.207167 13.245719 13.343827 2.468993 2.469500 0.000000 7.383471 4.627406 9.578107 8.804756 7.974653 2.563572 10.239472 1.392639 3.596799 3.594870 2.871517 11.139002 10.848669 10.476152 0.000000 7.383633 4.622115 9.586744 8.807908 7.974430 2.528320 10.244408 1.397962 3.033247 3.036871 3.837326 10.871602 11.130033 10.478538 2.383145 0.000000 5.748570 2.674907 7.637545 6.671243 5.791026 4.348496 8.098087 2.824711 5.047584 5.057469 5.148881 8.902902 8.888842 8.310754 2.415016 2.411845 0.000000 6.340633 3.452661 8.335243 7.455170 6.606187 3.840503 8.874246 2.425509 4.737192 4.739519 4.259399 9.812525 9.485028 9.096859 1.389435 2.757076 1.387972 0.000000 6.345852 3.452394 8.350837 7.465241 6.612557 3.814557 8.886172 2.428021 4.321377 4.327879 4.960781 9.513413 9.812147 9.105923 2.761521 1.384173 1.392212 2.387818 0.000000 2.685616 4.060917 1.225463 1.384959 2.380340 10.660408 2.515516 9.196651 11.530298 10.915638 11.338221 3.056062 3.055595 3.785681 8.587785 8.592924 6.565412 7.304244 7.316309 0.000000 4.897142 1.827612 6.380373 5.222553 4.298168 5.845912 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10.623744 9.814311 9.537957 8.748638 8.293614 9.886054 4.941782 2.448162 4.287137 0.000000 5.334322 2.432186 6.510660 5.139875 4.114500 6.354919 6.483419 4.851129 6.815646 6.987206 7.280498 7.178317 7.495466 6.551447 4.550246 4.052787 2.153923 3.382446 2.683892 5.328933 1.089402 3.016460 4.338308 2.925206 7.903688 6.683783 6.515228 8.053632 6.699809 6.981051 8.297778 7.322563 7.211313 7.483364 8.138345 6.712428 8.425406 7.795222 7.277050 6.355440 6.096144 7.626205 5.472774 4.730013 3.707654 2.482328 0.000000 5.343883 2.433168 6.523520 5.154462 4.127189 6.368097 6.499890 4.851459 7.024792 7.184668 6.939673 7.505208 7.202068 6.568105 4.053836 4.550946 2.154113 2.676633 3.391237 5.342115 1.089303 3.025935 4.349713 2.935149 8.093500 6.766035 7.000835 8.233845 7.166170 7.048249 8.020700 6.833085 6.719096 7.805678 8.436345 7.280283 8.162717 7.505032 6.741775 6.117369 6.366360 7.643543 4.719547 5.482212 2.468924 3.718689 1.786752 0.000000 4.909036 3.013957 5.082230 3.233564 2.010468 8.415855 4.435463 6.883127 8.962640 9.090027 9.144627 5.388637 5.388249 4.380629 6.272126 6.267619 4.053320 4.914155 4.915943 3.845639 2.568662 2.195353 3.366462 1.080161 10.052655 8.732442 8.749913 10.167480 8.884625 8.955261 10.210648 9.053866 8.967890 5.848616 6.265472 5.108429 6.265590 5.847091 5.108150 4.083228 4.084253 5.461878 7.004687 7.009061 4.744459 4.745391 2.300000 2.304695 0.000000 C19H25ClN2OS 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1483,2.8712,.0132;.0885,.5954,.0341;-4.8771,1.7736,-.0047;-4.3159,-.4707,-.0046;-3.3943,-1.437,.0055;6.7141,.0073,-.0185;-5.7702,-.9385,-.022;5.205,-.2759,.0284;7.4233,-1.1316,-.7844;6.9593,1.3445,-.7523;7.3357,.1058,1.3843;-6.4431,-.4239,-1.3038;-6.4725,-.4298,1.2461;-5.8153,-2.4697,-.0262;4.4953,-.4337,1.2248;4.4794,-.3892,-1.1697;2.4142,-.8025,.0305;3.1231,-.6898,1.2271;3.1127,-.6445,-1.1721;-4.0039,.8956,.0004;.9337,-1.0611,.0316;-1.6292,.1994,.0202;-2.5856,1.1837,.0113;-2.1267,-1.1387,.0179;8.5003,-.9416,-.8247;7.2649,-2.0925,-.2856;7.0586,-1.2168,-1.8109;8.0318,1.5587,-.7912;6.5851,1.3172,-1.7785;6.4652,2.1698,-.231;8.406,.31,1.2928;6.8906,.9159,1.969;7.2211,-.826,1.9452;-6.4929,.6622,-1.3375;-7.462,-.8165,-1.3427;-5.9055,-.7828,-2.1853;-7.4923,-.8214,1.259;-6.5216,.6562,1.284;-5.956,-.7938,2.1381;-5.3532,-2.8964,.8646;-5.3334,-2.8921,-.9087;-6.8682,-2.7599,-.0388;5.0024,-.36,2.1776;4.9877,-.2776,-2.1202;2.6015,-.8068,2.1716;2.5811,-.7264,-2.1147;.6242,-1.601,-.8626;.6258,-1.6044,.9242;-1.4614,-1.9895,.0259; 0.6004371 0.0646309 0.0611858 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= 696 696 696 696 696 MxSgAt= 49 MxSgA2= 49. 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= 694 RedAO= T EigKep= 1.09D-06 NBF= 694 NBsUse= 691 1.00D-06 EigRej= 8.49D-07 NBFU= 691 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= 696 696 696 696 696 MxSgAt= 49 MxSgA2= 49. 1 1.84732551e+00 -2.80275818e+00 -4.20601812e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004421750 -0.006534080 0.013239479 0.007183550 -0.002597941 0.005377456 -0.014730982 -0.005804705 0.012998340 -0.005802052 -0.001002607 0.002269462 -0.004622128 0.006892260 -0.014297054 0.000024362 -0.000714492 -0.000138259 -0.006056427 0.001002523 -0.001954308 0.000705249 0.000044319 0.000092875 0.002760077 0.004668386 -0.002579558 0.002128963 0.000760850 0.005408149 0.002915473 -0.004450480 -0.001843689 -0.002445462 0.003041046 0.004350794 -0.002619222 -0.005204901 0.000264572 -0.002638718 0.002323920 -0.005200956 0.001708554 -0.004873095 -0.002221704 0.001945514 0.004480296 0.002261897 -0.002415264 0.000719879 -0.001061307 -0.001591690 -0.004021118 -0.002444843 -0.001273583 0.004507019 0.001629825 0.012124214 0.000921516 -0.002114991 0.000396621 0.003279032 -0.007286015 -0.000382175 0.002206488 -0.004581097 -0.006079362 0.001062273 -0.001920626 0.010468927 0.000697864 -0.002131368 0.001829871 -0.000414155 0.000352370 -0.000893148 -0.000611580 -0.001606695 -0.000756135 0.000941823 0.000788100 0.001882956 -0.000008649 -0.000396921 -0.000719207 0.001246437 0.000119643 -0.001043314 -0.001602461 0.000426303 0.001744806 0.000392577 0.000317456 -0.000845048 -0.000875965 0.001097443 -0.000729769 0.000342374 -0.001425553 0.001474887 -0.001905013 0.000949515 -0.001476600 -0.000063277 -0.000766827 0.001702371 0.001177295 -0.000391396 -0.001431091 0.000778456 -0.000434799 0.001520171 0.000334604 0.002203720 0.001665941 -0.000415893 -0.001236086 0.001282728 -0.001046980 -0.000209272 0.001429811 0.000892535 0.000696842 -0.001778091 -0.000010420 0.000153080 0.000083856 -0.000316330 -0.000111124 0.000351967 0.000196396 0.000201175 -0.000822619 -0.000770896 -0.000407295 -0.000837637 0.000833770 0.000326158 -0.000106428 0.000430958 0.000993441 -0.000223347 -0.001032166 0.000298541 0.000566881 0.000102305 -0.000054894 0.014730982 0.003592722 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1782.55019300792 -1782.55019989178 -0.000006883865 -1782.55019993571 -0.000000043928 -1782.55019995172 -0.000000016010 -1782.55019995595 -0.000000004230 -1782.55019995620 -0.000000000247 -1782.55019995626 -0.000000000062 -1782.55019995617 0.000000000096 -1782.55019995628 -0.000000000114 -1782.55019996 9 1.776648137234e+03 -8.702328796966e+03 2.885622283435e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414532736 LenY= 1414016494 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) PT64210.900S Wed Sep 4 19:57:31 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 Cl S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.236199 -0.662218 -0.397953 0.318929 0.124037 0.447504 -0.396610 0.716931 -0.618924 -0.616290 -0.589786 -0.340969 -0.338696 -0.486013 -0.489329 -0.387204 0.296905 -0.340423 -0.484362 -1.122934 -0.354301 0.473274 0.919563 -0.102393 0.151140 0.148987 0.153219 0.150771 0.154126 0.149408 0.159553 0.153068 0.151595 0.171383 0.167206 0.161638 0.167074 0.171356 0.161658 0.163515 0.163201 0.175976 0.160116 0.158166 0.151314 0.152477 0.244285 0.242658 0.211170 -0.00000 -101.57244 -88.87524 -19.10340 -14.41104 -14.37410 -10.29864 -10.25671 -10.24799 -10.23197 -10.22851 -10.21155 -10.18856 -10.18526 -10.18219 -10.17562 -10.17545 -10.17149 -10.17147 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2.25437 2.27786 2.28488 2.29487 2.31858 2.32884 2.33217 2.34603 2.38009 2.39235 2.40373 2.41357 2.42296 2.42398 2.43259 2.43915 2.44258 2.45727 2.46326 2.46460 2.49719 2.50342 2.50666 2.52400 2.52952 2.53199 2.53268 2.53516 2.54007 2.54361 2.54844 2.55378 2.55570 2.55905 2.56919 2.57457 2.58069 2.59514 2.59904 2.60259 2.60656 2.60974 2.61073 2.62984 2.64314 2.65948 2.66252 2.66752 2.66873 2.68596 2.68970 2.70310 2.70680 2.71618 2.72217 2.74364 2.75730 2.76174 2.76410 2.77329 2.77671 2.78885 2.78898 2.79236 2.80287 2.81616 2.81800 2.83859 2.84754 2.85315 2.86137 2.86891 2.87549 2.89819 2.89914 2.91270 2.93458 2.93927 2.94966 2.95425 2.97183 2.97235 2.99594 3.00539 3.01212 3.02859 3.05916 3.06987 3.08986 3.11297 3.12555 3.14911 3.17561 3.18682 3.19624 3.20003 3.20829 3.22183 3.23636 3.24512 3.27873 3.28123 3.30717 3.33910 3.35311 3.39219 3.41332 3.45405 3.48284 3.50849 3.56058 3.56406 3.62455 3.64665 3.67853 3.73811 3.77482 3.77998 3.78194 3.78671 3.79489 3.80376 3.80840 3.81648 3.81807 3.82504 3.83142 3.84541 3.85290 3.85817 3.86544 3.87488 3.90396 4.00929 4.01443 4.04780 4.16135 4.17542 4.19870 4.25842 4.27991 4.28791 4.30531 4.30830 4.36096 4.45997 4.60207 4.85560 4.89143 5.08540 5.26051 5.51887 5.80639 7.99770 9.79514 17.33386 17.54331 17.61089 23.56055 23.61912 23.77288 23.82245 23.87549 23.88317 23.95715 23.96814 23.97911 23.97944 23.98232 23.98718 23.99076 24.00129 24.02191 24.03860 24.06654 24.10814 24.18958 25.85782 26.27829 26.65896 35.51040 35.60638 50.03970 189.18033 215.79201 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 Cl S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.307627 -0.653385 -0.396840 0.330119 0.106463 0.420605 -0.383252 0.726586 -0.617797 -0.612786 -0.582219 -0.343825 -0.340261 -0.479503 -0.454601 -0.374319 0.397516 -0.429447 -0.486084 -0.858812 -0.363774 -0.104016 1.082364 -0.117544 0.151908 0.149465 0.154259 0.151725 0.154519 0.149794 0.160292 0.153342 0.152200 0.172660 0.167711 0.162111 0.167544 0.172665 0.162038 0.165024 0.164915 0.178085 0.162335 0.160346 0.153526 0.155011 0.246204 0.243289 0.216217 -0.00000 1.94333760e+00 -2.86026778e+00 -3.43194316e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9395 -7.2701 -0.0872 8.7898 -150.6748 -172.8874 -154.7737 25.2263 -0.3116 -0.2028 8.7705 -13.4421 4.6716 25.2263 -0.3116 -0.2028 70.0608 -5.6619 -1.5051 17.5270 -118.9783 -3.9242 2.7842 -4.0505 2.0592 -1.3397 -19903.8799 -1857.1770 -772.6828 827.2471 -14.3058 81.7628 0.3726 -9.8949 -1.5140 -4160.9394 -3632.9101 -443.9805 -6.1890 13.2964 -9.5967 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1782.5502 3.664E-9 4.542E-6 10.7836004,0.4809464,-11.2645468,-6.7937576,14.7368488,6.6352999 C01 [X(C19H25Cl1N2O1S1)] 1.584111 1.2996563 -2.7857416 0.000002784 0.000000332 0.000005205 0.000016461 0.000005578 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Gaussian 16 GINC-CIBELES03 ALCAMI Optimization Pyridaben CONF191 water EM64L-G16RevC.01 141 C1[X(C19H25ClN2OS)] 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7195,-1.2751,2.7771;.2251,-.2635,.4581;-4.5597,-.8787,2.1233;-4.2736,.0869,.0407;-3.476,.5145,-.9412;6.7308,.2363,-.8359;-5.7731,.2558,-.1992;5.1979,.2672,-.9306;7.3145,1.4332,-1.6192;7.1522,.3434,.6465;7.3278,-1.0569,-1.4149;-6.3497,1.1786,.8854;-6.4374,-1.1295,-.1953;-6.0025,.9054,-1.5675;4.4474,-.7716,-1.4943;4.4913,1.378,-.4391;2.3646,.4021,-1.0726;3.0546,-.7076,-1.562;3.1042,1.4461,-.5049;-3.7993,-.4854,1.2287;.864,.4649,-1.1293;-1.527,-.1363,.3125;-2.3571,-.5735,1.3141;-2.1823,.4161,-.8292;8.4072,1.4224,-1.5595;7.03,1.3826,-2.6744;6.9656,2.3877,-1.2179;8.2434,.3209,.7278;6.8009,1.2729,1.1008;6.7497,-.4928,1.226;8.4167,-1.0274,-1.3201;6.9706,-1.9425,-.8818;7.0889,-1.1746,-2.4756;-6.2672,.7486,1.8812;-7.4073,1.3484,.6704;-5.8395,2.1452,.8722;-7.4971,-1.0069,-.4313;-6.3558,-1.6243,.7699;-5.989,-1.7677,-.9612;-5.6157,.2929,-2.3826;-5.5553,1.898,-1.6307;-7.0823,1.007,-1.6976;4.9379,-1.6502,-1.8915;5.0308,2.2073,.0028;2.5014,-1.5297,-2.0048;2.588,2.3181,-.1164;.512,1.4935,-1.1991;.4727,-.1234,-1.9584;-1.6248,.7889,-1.676; Optimization Pyridaben CONF191 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 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1 2 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 20 21 21 22 22 24 23 21 22 20 5 7 20 24 8 9 10 11 12 13 14 15 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 18 43 19 44 18 19 21 45 46 23 47 48 23 24 49 1.7433 1.8597 1.7628 1.2383 1.3353 1.5279 1.4014 1.3023 1.5361 1.5449 1.5449 1.5375 1.5364 1.5363 1.5319 1.4001 1.4053 1.0944 1.0941 1.0927 1.0944 1.0926 1.0941 1.0934 1.0936 1.0936 1.0878 1.0925 1.0931 1.0925 1.0878 1.0931 1.0905 1.0905 1.0923 1.3959 1.0819 1.3903 1.0836 1.3953 1.3997 1.503 1.0853 1.0853 1.4474 1.0894 1.0893 1.3724 1.4276 1.0802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A87 A88 A89 21 5 5 7 4 8 8 8 9 9 10 4 4 4 12 12 13 6 6 15 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 7 7 7 40 40 41 8 8 18 8 8 19 18 18 19 15 15 17 16 16 17 3 3 4 2 2 2 17 17 47 2 2 23 1 1 20 5 5 22 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 22 7 20 20 24 9 10 11 10 11 11 12 13 14 13 14 14 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 18 43 43 19 44 44 19 21 21 17 45 45 17 46 46 4 23 23 17 47 48 47 48 48 23 24 24 20 22 22 22 49 49 104.0471 115.8139 123.4943 120.6918 120.3997 109.2792 109.2687 112.4076 109.2513 108.2996 108.284 108.8972 108.9246 109.516 112.1818 108.6399 108.6521 123.0146 119.7461 117.2392 109.9995 110.7918 111.715 108.1604 107.9006 108.1535 109.9894 111.7277 110.7882 107.8876 108.1684 108.1595 109.3502 111.7573 111.7725 107.749 107.7311 108.3192 112.3504 108.5264 110.3281 108.3639 108.9832 108.1824 108.5238 112.3315 110.325 108.3819 108.1853 108.988 112.1111 112.1076 107.0937 108.8041 108.2919 108.2847 121.3592 120.4851 118.1557 121.5924 119.8182 118.5894 118.3075 120.909 120.7737 120.8508 119.5758 119.5729 120.6497 119.7956 119.5543 122.2949 123.3615 114.3435 107.1209 108.2688 108.3449 111.3747 111.3963 110.1892 121.1947 123.3784 115.4269 116.0077 121.2969 122.6955 123.6395 114.7845 121.576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 22 22 22 21 21 7 20 5 5 5 20 20 20 5 5 7 7 4 4 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 6 6 16 16 6 6 15 15 8 8 43 43 8 8 44 44 19 19 21 21 18 18 21 21 18 18 18 19 19 19 3 3 4 4 2 2 24 24 2 2 23 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 21 21 21 22 22 5 5 7 7 7 7 7 7 20 20 20 20 24 24 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 17 47 48 23 24 24 24 12 13 14 12 13 14 3 23 3 23 22 49 15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 43 18 43 19 44 19 44 17 45 17 45 17 46 17 46 15 45 15 45 16 46 16 46 2 47 48 2 47 48 1 22 1 22 1 20 1 20 5 49 5 49 179.494 59.2757 -60.2203 -179.6424 0.3756 179.8621 -0.1528 -118.7691 118.6 -0.1001 61.2453 -61.3856 179.9144 -179.7534 0.2721 0.2309 -179.7435 -0.0653 179.9641 119.8037 -60.0722 -120.7038 59.4203 -0.4635 179.6607 -179.9893 -60.4526 60.2073 60.5075 -179.9558 -59.296 -57.2356 62.3011 -177.039 179.9164 -60.295 60.3786 -60.5739 59.2147 179.8883 57.179 176.9676 -62.3588 -179.8623 -60.6505 60.9386 59.3058 178.5176 -59.8933 -59.0541 60.1577 -178.2532 -63.8951 176.3004 57.9344 56.7535 -63.051 178.5829 176.888 57.0835 -61.2826 -176.39 63.7965 -58.0239 62.9773 -56.8361 -178.6565 -57.1501 -176.9635 61.2161 61.3585 -61.3638 -179.9973 -179.8131 57.4646 -61.1688 -57.5103 179.7674 61.1339 179.972 -0.0699 -0.1492 179.8088 -179.9868 0.0815 0.1303 -179.8014 0.2722 -179.9808 -179.6869 0.0601 -0.2322 -179.9964 179.7004 -0.0639 -0.3598 179.8932 -179.2313 1.0217 0.3399 -179.8953 179.213 -1.0222 90.4594 -151.3244 -27.8612 -88.3843 29.832 153.2952 -0.1406 179.8295 179.8336 -0.1963 -0.003 -179.9715 179.9803 0.0118 -179.8868 0.0819 0.1303 -179.901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00142 0.00244 0.00280 0.00288 0.00317 0.00373 0.00402 0.00687 0.00726 0.00965 0.01306 0.01497 0.01614 0.01635 0.01732 0.01788 0.02013 0.02224 0.02267 0.02333 0.02456 0.02553 0.02661 0.02784 0.02984 0.03493 0.04233 0.04401 0.04425 0.04495 0.04505 0.04545 0.04554 0.04570 0.04593 0.04628 0.04701 0.04732 0.04814 0.04846 0.05104 0.05213 0.05333 0.05921 0.06052 0.06065 0.06505 0.08687 0.11512 0.11775 0.11824 0.11832 0.11999 0.12047 0.12102 0.12334 0.12530 0.12752 0.12830 0.12879 0.13067 0.13282 0.13606 0.14145 0.14543 0.14588 0.14638 0.14651 0.14667 0.15137 0.15249 0.15521 0.15757 0.15979 0.16889 0.17185 0.17588 0.17929 0.18166 0.18367 0.19097 0.19359 0.19503 0.19800 0.19926 0.20836 0.21053 0.22997 0.23484 0.25138 0.25240 0.26783 0.26848 0.27247 0.27474 0.27728 0.27920 0.30222 0.31377 0.32382 0.32837 0.32937 0.33058 0.33082 0.33129 0.33222 0.33275 0.33364 0.33438 0.33489 0.33661 0.33817 0.33962 0.34007 0.34008 0.34019 0.34085 0.34180 0.34526 0.34543 0.34822 0.35060 0.35325 0.35547 0.35759 0.36031 0.36180 0.37221 0.38636 0.40963 0.42311 0.42415 0.45943 0.46159 0.48529 0.49813 0.50674 0.52351 0.57447 0.69641 Angle between quadratic step and forces= 80.10 degrees. 1 2 0.00096465 0.00000039 0.00000020 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A89 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 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0.00594 -3.13975 3.12786 -0.01783 1.57986 -2.64003 -0.48532 -1.54154 0.52174 2.67646 -0.00252 3.13843 3.13853 -0.00370 -0.00013 -3.14104 3.14114 0.00023 -3.13951 0.00154 0.00242 -3.13972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.004148 0.000965 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.914275e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 718 A 694 A 694 1095 718 97 97 2257.5491023617 49 49 49 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 -0.0543316923 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.191056 0.000000 2.941348 5.103591 0.000000 3.983311 4.531690 2.313360 0.000000 4.484770 4.032533 3.536454 1.335335 0.000000 9.313702 6.651857 11.725001 11.040283 10.211056 0.000000 5.256737 6.056440 2.855372 1.527858 2.427814 12.520070 0.000000 7.998546 5.190250 10.288428 9.522961 8.677421 1.536067 10.995383 0.000000 10.405494 7.579707 12.662842 11.783540 10.850662 1.544909 13.216910 2.512628 0.000000 9.266395 6.956151 11.867783 11.444791 10.747471 1.544909 12.953240 2.512464 2.519398 0.000000 9.973671 7.388182 12.404203 11.748221 10.927713 1.537542 13.222491 2.554234 2.498488 2.498241 0.000000 5.571171 6.744714 2.994807 2.493071 3.469286 13.226871 1.536405 11.725060 13.894163 13.529856 14.048615 0.000000 5.578058 6.750265 2.994063 2.493413 3.468282 13.254260 1.536302 11.741875 14.060851 13.695068 13.819276 2.550111 0.000000 6.478721 6.652300 4.345822 2.498988 2.632230 12.771840 1.531919 11.236700 13.327565 13.351601 13.474851 2.492360 2.492466 0.000000 7.518516 4.679416 9.707014 8.896590 8.046066 2.581317 10.353283 1.400065 3.618985 3.625244 2.895606 11.226907 10.967804 10.583867 0.000000 7.480398 4.658222 9.673636 8.872464 8.029581 2.544849 10.328301 1.405263 3.060392 3.054459 3.863510 10.923420 11.215247 10.564868 2.394992 0.000000 5.857740 2.713544 7.733121 6.738367 5.843162 4.375673 8.185775 2.840047 5.085537 5.087208 5.184463 8.965323 8.977230 8.396904 2.427569 2.424083 0.000000 6.476233 3.504797 8.460994 7.543380 6.672831 3.864276 8.984026 2.437813 4.767913 4.772113 4.290013 9.898902 9.599089 9.199603 1.395927 2.770304 1.395299 0.000000 6.437734 3.484081 8.428996 7.521790 6.660054 3.837351 8.961934 2.440239 4.355243 4.350684 4.993188 9.559338 9.887902 9.184429 2.775091 1.390311 1.399686 2.399625 0.000000 2.710470 4.103532 1.238295 1.401406 2.410908 10.754760 2.546381 9.283240 11.632116 10.998216 11.451053 3.064571 3.066294 3.821898 8.689254 8.659479 6.639062 7.403525 7.375204 0.000000 4.996222 1.859716 6.465447 5.282745 4.344337 5.878526 6.705228 4.342969 6.541084 6.535281 6.646643 7.523741 7.531578 6.894607 3.808222 3.803549 1.503012 2.521987 2.524068 5.311254 0.000000 2.721765 1.762814 3.609348 2.769048 2.406980 8.345595 4.294708 6.850796 9.185136 8.698909 9.068608 5.031444 5.035454 4.964826 6.273884 6.251224 4.165755 4.983106 4.961880 2.474719 2.856132 0.000000 1.743271 2.738068 2.366321 2.393956 2.742617 9.373789 3.827106 7.926185 10.303900 9.576723 10.073670 4.381167 4.385903 4.876450 7.363913 7.333645 5.379883 6.129962 6.100283 1.447372 4.174262 1.372375 0.000000 4.009926 2.813271 4.005760 2.288870 1.302259 8.914839 3.649202 7.382389 9.583642 9.450682 9.641268 4.570446 4.571291 3.921603 6.767943 6.753748 4.553433 5.405930 5.395585 2.768064 3.061415 1.427569 2.367221 0.000000 11.341639 8.594115 13.674785 12.850987 11.933813 2.177379 14.293073 3.468345 1.094403 2.757905 2.707982 14.960069 15.123964 14.419009 4.527515 4.073298 6.147409 5.760877 5.406903 12.665364 7.615865 10.228537 11.318650 10.662197 0.000000 10.645976 7.669982 12.745765 11.697164 10.683329 2.187199 13.088787 2.764347 1.094109 3.481930 2.761598 13.846726 13.922190 13.088199 3.564240 3.382594 5.029234 4.627185 4.485863 11.661787 6.422555 9.189791 10.385251 9.444851 1.772342 0.000000 10.237522 7.434465 12.436490 11.541144 10.611850 2.197686 12.955959 2.775575 1.092671 2.773142 3.469244 13.534522 13.894449 13.057259 4.049623 2.783591 5.013253 4.999568 4.038000 11.407130 6.397993 8.990961 10.104093 9.365967 1.768265 1.770863 0.000000 10.295888 8.043996 12.934671 12.538031 11.839136 2.177238 14.047212 3.468131 2.758295 1.094387 2.707050 14.619102 14.781053 14.441443 4.532202 4.069054 6.148762 5.764104 5.403394 12.079972 7.610801 9.789890 10.654275 10.541660 2.544026 3.764929 3.112882 0.000000 9.049798 6.783330 11.607681 11.188172 10.505131 2.197811 12.681830 2.776247 2.772664 1.092629 3.469085 13.152686 13.516740 13.083650 4.056275 2.777890 5.016179 5.004780 4.034087 10.745734 6.393161 8.482985 9.344687 9.227963 3.111269 3.783779 2.578038 1.768072 0.000000 8.645520 6.573589 11.351535 11.102044 10.501213 2.187148 12.625838 2.763483 3.481896 1.094103 2.761722 13.210011 13.278718 13.129284 3.574699 3.372407 5.031224 4.633952 4.477209 10.548966 6.411412 8.334621 9.107589 9.210315 3.764954 4.337008 3.783777 1.772414 1.770891 0.000000 10.935772 8.417070 13.426366 12.811654 11.998182 2.161874 14.291713 3.491149 2.712699 2.710287 1.093421 15.092318 14.896943 14.550298 3.981372 4.687318 6.223502 5.377112 5.916538 12.490792 7.701058 10.116200 11.100465 10.708066 2.461512 3.092770 3.712048 2.458088 3.709875 3.089931 0.000000 9.452567 7.079244 11.962918 11.463121 10.731792 2.192415 12.949916 2.833289 3.472333 2.755710 1.093642 13.794774 13.450141 13.299745 2.848298 4.167565 5.171878 4.162115 5.154975 11.071021 6.568663 8.769204 9.680019 9.452038 3.720994 3.778035 4.343259 3.055148 3.781306 2.567756 1.766551 0.000000 10.256150 7.519807 12.527088 11.705993 10.808489 2.192595 13.139949 2.835746 2.754077 3.472192 1.093629 14.050985 13.717181 13.286693 2.846585 4.172591 5.174237 4.162750 5.160363 11.521647 6.576420 9.115144 10.195601 9.549616 3.053159 2.565625 3.779868 3.719084 4.343276 3.779185 1.766339 1.773114 0.000000 5.057588 6.723070 2.371066 2.792717 3.976323 13.288768 2.194271 11.814675 14.042147 13.482156 14.104860 1.087766 2.804979 3.462310 11.336041 11.023785 9.129786 10.043437 9.695479 2.835319 7.745802 5.070747 4.166291 4.913550 15.087392 14.070216 13.689298 14.562567 13.101812 13.092330 15.133354 13.788214 14.179712 0.000000 6.608490 7.803717 3.896099 3.436248 4.329923 14.261543 2.149610 12.752452 14.899015 14.594213 15.075082 1.092518 2.798271 2.679148 12.235776 11.950251 9.971215 10.893211 10.577472 4.085661 8.510870 6.075378 5.441764 5.515369 15.971137 14.819799 14.533638 15.684475 14.214911 14.287064 16.124720 14.831209 15.046699 1.767950 0.000000 5.683455 6.538586 3.513878 2.716574 3.396117 12.828587 2.173094 11.340261 13.406711 13.117993 13.742692 1.093122 3.495847 2.741473 10.951130 10.441856 8.609782 9.652348 9.076027 3.348124 7.194887 4.910771 4.440024 4.388577 14.470765 13.371011 12.976774 14.201228 12.672468 12.867473 14.768558 13.560402 13.761227 1.775312 1.770263 0.000000 6.614034 7.808718 3.894862 3.436515 4.329440 14.287764 2.149493 12.768536 15.058103 14.750801 14.857534 2.797607 1.092527 2.679807 11.993940 12.223239 9.982469 10.616252 10.881587 4.086674 8.518283 6.078849 5.445483 5.516390 16.128232 14.892211 14.876511 15.838786 14.559372 14.352034 15.938574 14.504891 14.729461 3.153034 2.601792 3.792451 0.000000 5.064206 6.727438 2.369266 2.792064 3.974417 13.315389 2.193937 11.830436 14.210314 13.651168 13.868572 2.805273 1.087752 3.462261 11.070808 11.319668 9.140445 9.738269 10.027182 2.836104 7.752301 5.073532 4.170146 4.913168 15.253060 14.145193 14.053755 14.728272 13.475975 13.162191 14.931594 13.432196 13.838216 2.621654 3.154736 3.806101 1.768146 0.000000 5.696098 6.549219 3.513825 2.717695 3.394747 12.877239 2.172968 11.370512 13.698908 13.406421 13.343434 3.495861 1.093127 2.741020 10.497306 10.954595 8.631524 9.125252 9.655158 3.351784 7.209459 4.918618 4.448998 4.390645 14.757524 13.503858 13.607141 14.483581 13.307025 12.987794 14.429141 12.961003 13.178593 3.806315 3.792649 4.323762 1.770307 1.775357 0.000000 6.652965 6.518817 4.774016 2.777772 2.589507 12.443118 2.189430 10.910729 13.002796 13.122445 13.049638 3.464599 2.735453 1.090508 10.158160 10.349183 8.087910 8.766307 8.994005 4.116644 6.602069 4.915838 5.003536 3.770555 14.092382 12.695958 12.807579 14.203856 12.933142 12.905171 14.134387 12.871110 12.789410 4.337278 3.693923 3.751646 3.006160 3.763269 2.531060 0.000000 6.649107 6.515280 4.774272 2.777775 2.590987 12.423410 2.189407 10.898727 12.878195 13.003248 13.219412 2.734871 3.464648 1.090536 10.353714 10.130370 8.079311 8.995770 8.744071 4.115857 6.596450 4.913401 5.000893 3.770401 13.970801 12.639072 12.537295 14.087348 12.669946 12.856542 14.278370 13.122859 13.039576 3.763128 3.004523 2.531066 3.694239 4.337062 3.751492 1.773454 0.000000 7.347800 7.723965 4.951595 3.428777 3.717572 13.861343 2.126870 12.326365 14.403270 14.441480 14.559879 2.690366 2.690234 1.092297 11.667811 11.647675 9.486888 10.281724 10.265441 4.644185 7.985020 6.017348 5.822010 5.011342 15.495659 14.151062 14.123710 15.531529 14.164868 14.216920 15.636489 14.382252 14.359199 3.679490 2.414471 3.073068 2.414878 3.679689 3.071961 1.769189 1.769132 0.000000 8.139928 5.445574 10.340226 9.571042 8.739751 2.808465 11.010143 2.160438 3.902499 3.913981 2.508098 11.963505 11.512869 11.239682 1.081877 3.388075 3.391830 2.131742 3.856494 9.350475 4.653135 6.996144 8.040747 7.489719 4.646202 3.766700 4.568415 4.655355 4.579223 3.786999 3.579964 2.288387 2.279008 12.064092 12.959994 11.755708 12.536972 11.603178 10.967080 10.742300 11.080017 12.311973 0.000000 8.086411 5.422744 10.295531 9.543044 8.724741 2.734682 10.980564 2.159486 2.906092 2.896421 4.235749 11.460927 11.945370 11.220289 3.384640 1.083618 3.394663 3.853691 2.132854 9.312525 4.656143 6.970882 8.002084 7.478525 3.802260 3.441630 2.294810 3.795354 2.282972 3.426627 4.866015 4.665466 4.670751 11.545550 12.485584 10.905131 12.940878 12.038461 11.754361 11.077139 10.715865 12.290574 4.298608 0.000000 6.383381 3.584773 8.205187 7.259423 6.406196 4.729948 8.655389 3.413787 5.665059 5.671682 4.885221 9.696972 9.128875 8.856538 2.149900 3.855576 2.149305 1.085315 3.386489 7.158530 2.725076 4.851826 5.961132 5.206279 6.617522 5.425720 5.991204 6.622842 5.998725 5.437042 5.975920 4.626580 4.625204 9.857973 10.659448 9.557873 10.135037 9.282198 8.557599 8.327832 8.763576 9.918511 2.442135 4.938999 0.000000 6.311744 3.546522 8.144100 7.217018 6.380054 4.691918 8.612105 3.417735 5.037928 5.031255 5.961751 9.065615 9.661778 8.826061 3.860345 2.147179 2.153027 3.385631 1.085290 7.103971 2.726300 4.810582 5.904421 5.184707 6.061982 5.210581 4.514554 6.056737 4.507997 5.198362 6.827511 6.160017 6.166264 9.212393 10.073058 8.487040 10.623744 9.814311 9.537957 8.748638 8.293614 9.886054 4.941782 2.448162 4.287137 0.000000 5.334322 2.432186 6.510660 5.139875 4.114500 6.354919 6.483419 4.851129 6.815646 6.987206 7.280498 7.178317 7.495466 6.551447 4.550246 4.052787 2.153923 3.382446 2.683892 5.328933 1.089402 3.016460 4.338308 2.925206 7.903688 6.683783 6.515228 8.053632 6.699809 6.981051 8.297778 7.322563 7.211313 7.483364 8.138345 6.712428 8.425406 7.795222 7.277050 6.355440 6.096144 7.626205 5.472774 4.730013 3.707654 2.482328 0.000000 5.343883 2.433168 6.523520 5.154462 4.127189 6.368097 6.499890 4.851459 7.024792 7.184668 6.939673 7.505208 7.202068 6.568105 4.053836 4.550946 2.154113 2.676633 3.391237 5.342115 1.089303 3.025935 4.349713 2.935149 8.093500 6.766035 7.000835 8.233845 7.166170 7.048249 8.020700 6.833085 6.719096 7.805678 8.436345 7.280283 8.162717 7.505032 6.741775 6.117369 6.366360 7.643543 4.719547 5.482212 2.468924 3.718689 1.786752 0.000000 4.909036 3.013957 5.082230 3.233564 2.010468 8.415855 4.435463 6.883127 8.962640 9.090027 9.144627 5.388637 5.388249 4.380629 6.272126 6.267619 4.053320 4.914155 4.915943 3.845639 2.568662 2.195353 3.366462 1.080161 10.052655 8.732442 8.749913 10.167480 8.884625 8.955261 10.210648 9.053866 8.967890 5.848616 6.265472 5.108429 6.265590 5.847091 5.108150 4.083228 4.084253 5.461878 7.004687 7.009061 4.744459 4.745391 2.300000 2.304695 0.000000 C19H25ClN2OS 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1483,2.8712,.0132;.0885,.5954,.0341;-4.8771,1.7736,-.0047;-4.3159,-.4707,-.0046;-3.3943,-1.437,.0055;6.7141,.0073,-.0185;-5.7702,-.9385,-.022;5.205,-.2759,.0284;7.4233,-1.1316,-.7844;6.9593,1.3445,-.7523;7.3357,.1058,1.3843;-6.4431,-.4239,-1.3038;-6.4725,-.4298,1.2461;-5.8153,-2.4697,-.0262;4.4953,-.4337,1.2248;4.4794,-.3892,-1.1697;2.4142,-.8025,.0305;3.1231,-.6898,1.2271;3.1127,-.6445,-1.1721;-4.0039,.8956,.0004;.9337,-1.0611,.0316;-1.6292,.1994,.0202;-2.5856,1.1837,.0113;-2.1267,-1.1387,.0179;8.5003,-.9416,-.8247;7.2649,-2.0925,-.2856;7.0586,-1.2168,-1.8109;8.0318,1.5587,-.7912;6.5851,1.3172,-1.7785;6.4652,2.1698,-.231;8.406,.31,1.2928;6.8906,.9159,1.969;7.2211,-.826,1.9452;-6.4929,.6622,-1.3375;-7.462,-.8165,-1.3427;-5.9055,-.7828,-2.1853;-7.4923,-.8214,1.259;-6.5216,.6562,1.284;-5.956,-.7938,2.1381;-5.3532,-2.8964,.8646;-5.3334,-2.8921,-.9087;-6.8682,-2.7599,-.0388;5.0024,-.36,2.1776;4.9877,-.2776,-2.1202;2.6015,-.8068,2.1716;2.5811,-.7264,-2.1147;.6242,-1.601,-.8626;.6258,-1.6044,.9242;-1.4614,-1.9895,.0259; 0.6004371 0.0646309 0.0611858 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= 694 RedAO= T EigKep= 1.09D-06 NBF= 694 NBsUse= 691 1.00D-06 EigRej= 8.49D-07 NBFU= 691 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= 695 695 695 695 695 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.55019995614 -1782.55019995628 -0.000000000138 -1782.55019996 2 1.776648137554e+03 -8.702328798001e+03 2.885622284151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414532736 LenY= 1414016494 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15359 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= 660000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.76D-14 1.00D-09 XBig12= 4.17D+02 8.20D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.76D-14 1.00D-09 XBig12= 6.11D+01 1.52D+00. 147 vectors produced by pass 2 Test12= 5.76D-14 1.00D-09 XBig12= 5.68D-01 7.74D-02. 147 vectors produced by pass 3 Test12= 5.76D-14 1.00D-09 XBig12= 2.13D-03 4.09D-03. 147 vectors produced by pass 4 Test12= 5.76D-14 1.00D-09 XBig12= 8.05D-06 4.36D-04. 124 vectors produced by pass 5 Test12= 5.76D-14 1.00D-09 XBig12= 2.03D-08 1.80D-05. 45 vectors produced by pass 6 Test12= 5.76D-14 1.00D-09 XBig12= 3.24D-11 4.15D-07. 6 vectors produced by pass 7 Test12= 5.76D-14 1.00D-09 XBig12= 4.12D-14 1.91D-08. 1 vectors produced by pass 8 Test12= 5.76D-14 1.00D-09 XBig12= 6.30D-17 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 911 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 417.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 546.199 -5.797 374.078 -0.165 -1.444 333.177 531.436 -5.672 402.480 -0.066 -1.671 351.772 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69236.200S Wed Sep 4 22:23:10 2024 -101.57244 -88.87524 -19.10340 -14.41104 -14.37410 -10.29864 -10.25671 -10.24799 -10.23197 -10.22851 -10.21155 -10.18856 -10.18526 -10.18219 -10.17562 -10.17545 -10.17149 -10.17147 -10.15560 -10.15468 -10.15463 -10.15031 -10.15022 -10.14875 -9.48698 -7.96095 -7.25157 -7.24200 -7.24125 -5.92493 -5.92059 -5.91518 -1.07784 -1.02970 -0.90883 -0.87410 -0.87051 -0.83493 -0.81648 -0.80140 -0.78262 -0.74959 -0.73931 -0.69608 -0.69095 -0.68471 -0.68041 -0.67948 -0.66174 -0.63540 -0.60787 -0.59590 -0.58531 -0.56269 -0.54798 -0.51408 -0.49659 -0.48842 -0.47937 -0.47806 -0.46525 -0.45378 -0.44594 -0.44139 -0.44107 -0.43539 -0.43365 -0.42829 -0.42719 -0.42230 -0.40984 -0.39631 -0.39168 -0.39143 -0.38384 -0.38112 -0.37574 -0.37261 -0.36976 -0.36815 -0.36259 -0.35974 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1.78905 1.79807 1.80963 1.81476 1.83160 1.83975 1.84148 1.85002 1.85210 1.86142 1.86477 1.89338 1.90199 1.91266 1.92740 1.92862 1.93286 1.93602 1.94960 1.96013 1.97517 1.98340 1.99570 2.00045 2.00318 2.00591 2.01157 2.01799 2.02891 2.03347 2.04242 2.05778 2.07244 2.07766 2.08677 2.09087 2.11044 2.12160 2.12936 2.13214 2.14100 2.14515 2.16512 2.18561 2.18787 2.20920 2.21137 2.21874 2.21987 2.22553 2.23417 2.25121 2.25437 2.27786 2.28488 2.29487 2.31858 2.32884 2.33217 2.34603 2.38009 2.39235 2.40373 2.41357 2.42296 2.42398 2.43259 2.43915 2.44258 2.45727 2.46326 2.46460 2.49719 2.50342 2.50666 2.52400 2.52952 2.53199 2.53268 2.53516 2.54007 2.54361 2.54844 2.55378 2.55570 2.55905 2.56919 2.57457 2.58069 2.59514 2.59904 2.60259 2.60656 2.60974 2.61073 2.62984 2.64314 2.65948 2.66252 2.66752 2.66873 2.68596 2.68970 2.70310 2.70680 2.71618 2.72217 2.74364 2.75730 2.76174 2.76410 2.77329 2.77671 2.78885 2.78898 2.79236 2.80287 2.81616 2.81800 2.83859 2.84754 2.85315 2.86137 2.86891 2.87549 2.89819 2.89914 2.91270 2.93458 2.93927 2.94966 2.95425 2.97183 2.97235 2.99594 3.00539 3.01212 3.02859 3.05916 3.06987 3.08986 3.11297 3.12555 3.14911 3.17561 3.18682 3.19624 3.20003 3.20829 3.22183 3.23636 3.24512 3.27873 3.28123 3.30717 3.33910 3.35311 3.39219 3.41332 3.45405 3.48284 3.50849 3.56058 3.56406 3.62455 3.64665 3.67853 3.73811 3.77482 3.77998 3.78194 3.78671 3.79489 3.80376 3.80840 3.81648 3.81807 3.82504 3.83142 3.84541 3.85290 3.85817 3.86544 3.87488 3.90396 4.00929 4.01443 4.04780 4.16135 4.17542 4.19870 4.25842 4.27991 4.28791 4.30531 4.30830 4.36096 4.45997 4.60207 4.85560 4.89143 5.08540 5.26051 5.51887 5.80639 7.99770 9.79514 17.33386 17.54331 17.61089 23.56055 23.61912 23.77288 23.82245 23.87549 23.88317 23.95715 23.96814 23.97911 23.97944 23.98232 23.98718 23.99076 24.00129 24.02191 24.03860 24.06654 24.10814 24.18958 25.85782 26.27829 26.65896 35.51040 35.60638 50.03970 189.18033 215.79201 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 Cl S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.307626 -0.653384 -0.396840 0.330119 0.106463 0.420605 -0.383252 0.726586 -0.617797 -0.612786 -0.582219 -0.343825 -0.340261 -0.479503 -0.454601 -0.374319 0.397516 -0.429447 -0.486084 -0.858812 -0.363774 -0.104016 1.082364 -0.117544 0.151908 0.149465 0.154259 0.151725 0.154519 0.149794 0.160292 0.153342 0.152200 0.172660 0.167711 0.162111 0.167544 0.172665 0.162038 0.165024 0.164915 0.178085 0.162335 0.160346 0.153526 0.155011 0.246204 0.243289 0.216217 -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 Cl S O N N C C C C C C C C C C C C C C C C C C C 0.307626 -0.653384 -0.396840 0.330119 0.106463 0.420605 -0.383252 0.726586 -0.162165 -0.156749 -0.116385 0.158657 0.161986 0.028521 -0.292266 -0.213972 0.397516 -0.275921 -0.331073 -0.858812 0.125720 -0.104016 1.082364 0.098673 0.00000 1.94333768e+00 -2.86026771e+00 -3.43194946e-02 5.46198926e+02 -5.79741354e+00 3.74077927e+02 -1.64561079e-01 -1.44449302e+00 3.33177284e+02 -9.3948 -2.9268 0.0018 0.0020 0.0027 7.6197 14.9456 23.0232 25.0648 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6649 22.2945 25.0636 40.7464 54.3724 58.8839 68.5085 80.0725 110.5768 111.5858 174.5108 177.3479 193.1534 214.3747 235.9890 241.7610 250.0070 267.3399 269.3631 283.3669 294.3332 313.0551 317.3204 347.3976 350.0257 354.3310 357.1702 371.8690 382.3568 388.0398 394.7531 417.9670 436.4550 445.7904 459.3440 479.3656 498.3157 533.2170 547.1557 565.8861 569.5114 635.6417 642.8597 651.6586 654.0620 678.9700 696.2296 768.8338 771.1746 789.7811 825.4123 844.7542 851.1041 857.6757 866.7499 877.1562 923.6821 934.3200 940.8139 942.0275 947.4692 951.2074 970.7307 977.2942 979.9967 996.5815 1035.8709 1047.2735 1047.4554 1055.2961 1057.2954 1110.5904 1127.0212 1139.4517 1156.2891 1173.4505 1202.0007 1215.4014 1219.4677 1226.1513 1228.0530 1243.3974 1246.6149 1272.3001 1284.1253 1284.9519 1289.6736 1327.6724 1356.7559 1396.9063 1397.8517 1398.4988 1402.2472 1421.5254 1423.9236 1434.1131 1439.1344 1464.8180 1474.1200 1475.3399 1478.0595 1479.3732 1479.8285 1480.4099 1485.7018 1491.6180 1493.6589 1495.5191 1500.4985 1503.4188 1507.5757 1542.9736 1589.2960 1604.9151 1613.9061 1647.0475 3016.9655 3018.3605 3025.7167 3039.3717 3040.9121 3048.8940 3074.9003 3080.7265 3081.7568 3088.8069 3089.0111 3093.1075 3095.4898 3101.8095 3102.4293 3114.7665 3126.1209 3140.8841 3145.4952 3147.5764 3163.8692 3165.5283 3186.1947 3203.1885 3231.3477 4.6542 3.5672 5.1599 3.1830 3.5608 5.3262 5.2340 4.9603 9.2010 5.0858 1.4461 6.8114 5.2218 2.8997 1.5943 1.0886 2.5016 5.1094 1.9070 2.6822 1.1930 4.5538 2.8345 2.7840 1.1664 1.0651 3.2113 3.6452 2.5595 2.5004 4.4231 2.8540 3.2099 3.6897 3.7324 2.8865 3.9585 3.0227 6.9837 3.6157 3.0690 6.1345 7.6295 6.7482 6.8239 4.5743 4.2581 11.4335 3.9015 6.1066 3.4070 3.3751 1.3268 2.4159 2.0247 1.3189 1.4345 1.7801 1.6983 1.6422 1.7039 11.3477 1.2241 1.3221 1.1971 1.3587 2.8667 1.4390 1.5152 1.3772 1.3732 7.0913 2.7158 1.4178 4.5191 1.1390 2.0448 1.2993 2.6847 2.3409 2.6533 2.5479 2.7705 3.2278 2.2977 2.0645 4.1068 3.9010 1.4592 1.2072 1.2268 1.2359 1.2467 1.2147 1.2197 1.5907 2.5299 1.0463 1.0446 1.0552 1.0455 1.0471 1.0516 1.1122 1.1986 1.0648 1.0504 1.0499 2.7643 1.0614 1.2447 2.3035 7.8730 5.9074 9.3993 5.7366 1.0348 1.0348 1.0359 1.0385 1.0378 1.0372 1.0566 1.1028 1.1026 1.1026 1.1020 1.1021 1.1013 1.1028 1.1025 1.1016 1.1040 1.1118 1.0991 1.0987 1.0890 1.0904 1.0930 1.0916 1.0914 0.0004 0.0010 0.0019 0.0031 0.0062 0.0109 0.0145 0.0187 0.0663 0.0373 0.0259 0.1262 0.1148 0.0785 0.0523 0.0375 0.0921 0.2152 0.0815 0.1269 0.0609 0.2629 0.1682 0.1980 0.0842 0.0788 0.2414 0.2970 0.2205 0.2218 0.4061 0.2938 0.3603 0.4320 0.4640 0.3908 0.5791 0.5063 1.2319 0.6822 0.5865 1.4603 1.8577 1.6884 1.7200 1.2424 1.2161 3.9819 1.3671 2.2442 1.3676 1.4191 0.5663 1.0471 0.8962 0.5979 0.7211 0.9156 0.8857 0.8586 0.9012 6.0494 0.6796 0.7440 0.6774 0.7951 1.8123 0.9299 0.9794 0.9037 0.9044 5.1533 2.0324 1.0846 3.5599 0.9241 1.7407 1.1308 2.3523 2.0735 2.3576 2.3208 2.5367 3.0784 2.2323 2.0083 4.0245 4.0514 1.5826 1.3880 1.4124 1.4241 1.4443 1.4462 1.4571 1.9276 3.0871 1.3227 1.3374 1.3532 1.3458 1.3503 1.3568 1.4361 1.5588 1.3958 1.3808 1.3835 3.6670 1.4134 1.6668 3.2311 11.7166 8.9650 14.4246 9.1689 5.5493 5.5545 5.5877 5.6523 5.6544 5.6807 5.8860 6.1669 6.1697 6.1981 6.1952 6.2123 6.2177 6.2512 6.2523 6.2967 6.3566 6.4622 6.4072 6.4134 6.4229 6.4376 6.5373 6.5987 6.7145 0.2406 0.4610 0.5363 0.3091 0.0836 1.1893 0.3523 0.1777 4.7040 0.3345 0.0093 1.8786 5.6234 2.4745 2.0602 0.0447 0.3393 3.6801 4.6718 1.7713 1.7887 0.7192 4.1632 7.6321 1.8847 0.0836 13.0080 5.4680 4.7839 0.3204 3.0900 0.0446 1.3121 0.6549 2.3103 0.3068 14.0421 15.0553 0.8126 9.7987 26.6135 14.1696 20.7729 0.8753 0.0554 11.5948 48.5624 17.7124 6.0237 66.1769 4.9269 28.2992 8.2578 10.6856 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Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25ClN2OS)] 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7195,-1.2751,2.7771;.2251,-.2635,.4581;-4.5597,-.8787,2.1233;-4.2736,.0869,.0407;-3.476,.5145,-.9412;6.7308,.2363,-.8359;-5.7731,.2558,-.1992;5.1979,.2672,-.9306;7.3145,1.4332,-1.6192;7.1522,.3434,.6465;7.3278,-1.0569,-1.4149;-6.3497,1.1786,.8854;-6.4374,-1.1295,-.1953;-6.0025,.9054,-1.5675;4.4474,-.7716,-1.4943;4.4913,1.378,-.4391;2.3646,.4021,-1.0726;3.0546,-.7076,-1.562;3.1042,1.4461,-.5049;-3.7993,-.4854,1.2287;.864,.4649,-1.1293;-1.527,-.1363,.3125;-2.3571,-.5735,1.3141;-2.1823,.4161,-.8292;8.4072,1.4224,-1.5595;7.03,1.3826,-2.6744;6.9656,2.3877,-1.2179;8.2434,.3209,.7278;6.8009,1.2729,1.1008;6.7497,-.4928,1.226;8.4167,-1.0274,-1.3201;6.9706,-1.9425,-.8818;7.0889,-1.1746,-2.4756;-6.2672,.7486,1.8812;-7.4073,1.3484,.6704;-5.8395,2.1452,.8722;-7.4971,-1.0069,-.4313;-6.3558,-1.6243,.7699;-5.989,-1.7677,-.9612;-5.6157,.2929,-2.3826;-5.5553,1.898,-1.6307;-7.0823,1.007,-1.6976;4.9379,-1.6502,-1.8915;5.0308,2.2073,.0028;2.5014,-1.5297,-2.0048;2.588,2.3181,-.1164;.512,1.4935,-1.1991;.4727,-.1234,-1.9584;-1.6248,.7889,-1.676; 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 Pyridaben CONF191 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 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 718 A 694 A 694 1095 718 97 97 2257.5491023617 49 49 49 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 -0.0543316923 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.191056 0.000000 2.941348 5.103591 0.000000 3.983311 4.531690 2.313360 0.000000 4.484770 4.032533 3.536454 1.335335 0.000000 9.313702 6.651857 11.725001 11.040283 10.211056 0.000000 5.256737 6.056440 2.855372 1.527858 2.427814 12.520070 0.000000 7.998546 5.190250 10.288428 9.522961 8.677421 1.536067 10.995383 0.000000 10.405494 7.579707 12.662842 11.783540 10.850662 1.544909 13.216910 2.512628 0.000000 9.266395 6.956151 11.867783 11.444791 10.747471 1.544909 12.953240 2.512464 2.519398 0.000000 9.973671 7.388182 12.404203 11.748221 10.927713 1.537542 13.222491 2.554234 2.498488 2.498241 0.000000 5.571171 6.744714 2.994807 2.493071 3.469286 13.226871 1.536405 11.725060 13.894163 13.529856 14.048615 0.000000 5.578058 6.750265 2.994063 2.493413 3.468282 13.254260 1.536302 11.741875 14.060851 13.695068 13.819276 2.550111 0.000000 6.478721 6.652300 4.345822 2.498988 2.632230 12.771840 1.531919 11.236700 13.327565 13.351601 13.474851 2.492360 2.492466 0.000000 7.518516 4.679416 9.707014 8.896590 8.046066 2.581317 10.353283 1.400065 3.618985 3.625244 2.895606 11.226907 10.967804 10.583867 0.000000 7.480398 4.658222 9.673636 8.872464 8.029581 2.544849 10.328301 1.405263 3.060392 3.054459 3.863510 10.923420 11.215247 10.564868 2.394992 0.000000 5.857740 2.713544 7.733121 6.738367 5.843162 4.375673 8.185775 2.840047 5.085537 5.087208 5.184463 8.965323 8.977230 8.396904 2.427569 2.424083 0.000000 6.476233 3.504797 8.460994 7.543380 6.672831 3.864276 8.984026 2.437813 4.767913 4.772113 4.290013 9.898902 9.599089 9.199603 1.395927 2.770304 1.395299 0.000000 6.437734 3.484081 8.428996 7.521790 6.660054 3.837351 8.961934 2.440239 4.355243 4.350684 4.993188 9.559338 9.887902 9.184429 2.775091 1.390311 1.399686 2.399625 0.000000 2.710470 4.103532 1.238295 1.401406 2.410908 10.754760 2.546381 9.283240 11.632116 10.998216 11.451053 3.064571 3.066294 3.821898 8.689254 8.659479 6.639062 7.403525 7.375204 0.000000 4.996222 1.859716 6.465447 5.282745 4.344337 5.878526 6.705228 4.342969 6.541084 6.535281 6.646643 7.523741 7.531578 6.894607 3.808222 3.803549 1.503012 2.521987 2.524068 5.311254 0.000000 2.721765 1.762814 3.609348 2.769048 2.406980 8.345595 4.294708 6.850796 9.185136 8.698909 9.068608 5.031444 5.035454 4.964826 6.273884 6.251224 4.165755 4.983106 4.961880 2.474719 2.856132 0.000000 1.743271 2.738068 2.366321 2.393956 2.742617 9.373789 3.827106 7.926185 10.303900 9.576723 10.073670 4.381167 4.385903 4.876450 7.363913 7.333645 5.379883 6.129962 6.100283 1.447372 4.174262 1.372375 0.000000 4.009926 2.813271 4.005760 2.288870 1.302259 8.914839 3.649202 7.382389 9.583642 9.450682 9.641268 4.570446 4.571291 3.921603 6.767943 6.753748 4.553433 5.405930 5.395585 2.768064 3.061415 1.427569 2.367221 0.000000 11.341639 8.594115 13.674785 12.850987 11.933813 2.177379 14.293073 3.468345 1.094403 2.757905 2.707982 14.960069 15.123964 14.419009 4.527515 4.073298 6.147409 5.760877 5.406903 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4.909036 3.013957 5.082230 3.233564 2.010468 8.415855 4.435463 6.883127 8.962640 9.090027 9.144627 5.388637 5.388249 4.380629 6.272126 6.267619 4.053320 4.914155 4.915943 3.845639 2.568662 2.195353 3.366462 1.080161 10.052655 8.732442 8.749913 10.167480 8.884625 8.955261 10.210648 9.053866 8.967890 5.848616 6.265472 5.108429 6.265590 5.847091 5.108150 4.083228 4.084253 5.461878 7.004687 7.009061 4.744459 4.745391 2.300000 2.304695 0.000000 C19H25ClN2OS 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1483,2.8712,.0132;.0885,.5954,.0341;-4.8771,1.7736,-.0047;-4.3159,-.4707,-.0046;-3.3943,-1.437,.0055;6.7141,.0073,-.0185;-5.7702,-.9385,-.022;5.205,-.2759,.0284;7.4233,-1.1316,-.7844;6.9593,1.3445,-.7523;7.3357,.1058,1.3843;-6.4431,-.4239,-1.3038;-6.4725,-.4298,1.2461;-5.8153,-2.4697,-.0262;4.4953,-.4337,1.2248;4.4794,-.3892,-1.1697;2.4142,-.8025,.0305;3.1231,-.6898,1.2271;3.1127,-.6445,-1.1721;-4.0039,.8956,.0004;.9337,-1.0611,.0316;-1.6292,.1994,.0202;-2.5856,1.1837,.0113;-2.1267,-1.1387,.0179;8.5003,-.9416,-.8247;7.2649,-2.0925,-.2856;7.0586,-1.2168,-1.8109;8.0318,1.5587,-.7912;6.5851,1.3172,-1.7785;6.4652,2.1698,-.231;8.406,.31,1.2928;6.8906,.9159,1.969;7.2211,-.826,1.9452;-6.4929,.6622,-1.3375;-7.462,-.8165,-1.3427;-5.9055,-.7828,-2.1853;-7.4923,-.8214,1.259;-6.5216,.6562,1.284;-5.956,-.7938,2.1381;-5.3532,-2.8964,.8646;-5.3334,-2.8921,-.9087;-6.8682,-2.7599,-.0388;5.0024,-.36,2.1776;4.9877,-.2776,-2.1202;2.6015,-.8068,2.1716;2.5811,-.7264,-2.1147;.6242,-1.601,-.8626;.6258,-1.6044,.9242;-1.4614,-1.9895,.0259; 0.6004371 0.0646309 0.0611858 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= 694 RedAO= T EigKep= 1.09D-06 NBF= 694 NBsUse= 691 1.00D-06 EigRej= 8.49D-07 NBFU= 691 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= 696 696 696 696 696 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.55019995618 -1782.55019995610 0.000000000087 -1782.55019996 2 1.776648137478e+03 -8.702328797834e+03 2.885622284059e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414532736 LenY= 1414016494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.02042 0.02505 0.03070 0.03288 0.03319 0.03660 0.04126 0.04298 0.04550 0.04870 0.05591 0.05691 0.05946 0.06023 0.06305 0.06386 0.06601 0.06939 0.07306 0.07520 0.07916 0.07969 0.08035 0.08745 0.09255 0.09313 0.09532 0.09913 0.10039 0.10626 0.10788 0.10986 0.11105 0.11294 0.12018 0.12216 0.12617 0.12738 0.12784 0.12967 0.13300 0.13557 0.13911 0.14429 0.14550 0.14926 0.15124 0.15270 0.15547 0.15763 0.16068 0.16154 0.16425 0.16812 0.17225 0.17539 0.17960 0.18346 0.18561 0.18892 0.19046 0.19423 0.19580 0.19645 0.19861 0.19976 0.20316 0.20702 0.21109 0.21164 0.21267 0.21531 0.21549 0.21845 0.22089 0.22251 0.22611 0.22705 0.22734 0.23283 0.23564 0.23786 0.23848 0.24195 0.24630 0.24765 0.25043 0.25111 0.25471 0.25718 0.25979 0.26054 0.26376 0.26510 0.26698 0.26990 0.27162 0.27404 0.27828 0.27958 0.28056 0.28384 0.28413 0.28637 0.29023 0.29312 0.29788 0.30367 0.30528 0.30679 0.31140 0.31716 0.31901 0.32180 0.32410 0.32556 0.32972 0.33284 0.33466 0.34098 0.34937 0.34999 0.35307 0.35440 0.35896 0.36178 0.36426 0.36788 0.37196 0.37742 0.38601 0.39203 0.39694 0.41144 0.41610 0.41920 0.42769 0.43448 0.44145 0.44230 0.45230 0.46388 0.46528 0.46685 0.47461 0.47928 0.48304 0.49297 0.49819 0.49904 0.50085 0.51238 0.52247 0.52866 0.53447 0.54113 0.54553 0.55191 0.55268 0.55386 0.55676 0.55823 0.56190 0.57059 0.57340 0.57944 0.58798 0.59018 0.59763 0.60162 0.60348 0.60578 0.61562 0.62034 0.62278 0.62922 0.63084 0.63507 0.63988 0.64556 0.65233 0.65783 0.65872 0.66171 0.66363 0.66879 0.67065 0.67863 0.67984 0.68155 0.68647 0.69274 0.69733 0.70071 0.70512 0.70966 0.71722 0.72206 0.72532 0.72904 0.73243 0.73341 0.73575 0.73992 0.74730 0.75108 0.75494 0.75583 0.76245 0.76438 0.76914 0.77415 0.78060 0.78168 0.78759 0.79043 0.79398 0.79897 0.81539 0.83066 0.83167 0.84251 0.84835 0.85152 0.85302 0.86384 0.86456 0.86845 0.87143 0.87392 0.87917 0.88059 0.89884 0.91086 0.91995 0.92338 0.92795 0.93288 0.94182 0.94482 0.94964 0.96051 0.96707 0.96802 0.97838 0.98582 0.98952 0.99315 1.01168 1.01434 1.01992 1.02928 1.04002 1.04347 1.05239 1.07236 1.07823 1.08799 1.09085 1.09305 1.09700 1.10981 1.11897 1.13790 1.14174 1.15347 1.16059 1.16429 1.17418 1.18318 1.19779 1.20307 1.21962 1.23447 1.23972 1.24483 1.25354 1.25465 1.25977 1.27348 1.28107 1.29630 1.31266 1.31802 1.34380 1.36570 1.38383 1.39497 1.40141 1.41366 1.43739 1.44286 1.44318 1.45319 1.46515 1.46548 1.46629 1.47731 1.47905 1.48038 1.49077 1.49959 1.51085 1.51331 1.52106 1.52290 1.52700 1.53054 1.53843 1.54111 1.54516 1.55344 1.57075 1.57220 1.57442 1.57640 1.57985 1.58401 1.58693 1.59100 1.60611 1.61672 1.63425 1.64182 1.64714 1.65909 1.66140 1.66322 1.67045 1.67275 1.67667 1.67874 1.68775 1.69711 1.70165 1.70754 1.71050 1.71110 1.71821 1.71940 1.73007 1.74046 1.75519 1.76764 1.77610 1.77861 1.78004 1.78366 1.78625 1.78905 1.79807 1.80963 1.81476 1.83160 1.83975 1.84148 1.85002 1.85210 1.86142 1.86477 1.89338 1.90199 1.91266 1.92740 1.92862 1.93286 1.93602 1.94960 1.96013 1.97517 1.98340 1.99570 2.00045 2.00318 2.00591 2.01157 2.01799 2.02891 2.03347 2.04242 2.05778 2.07244 2.07766 2.08677 2.09087 2.11044 2.12160 2.12936 2.13214 2.14100 2.14515 2.16512 2.18561 2.18787 2.20920 2.21137 2.21874 2.21987 2.22553 2.23417 2.25121 2.25437 2.27786 2.28488 2.29487 2.31858 2.32884 2.33217 2.34603 2.38009 2.39235 2.40373 2.41357 2.42296 2.42398 2.43259 2.43915 2.44258 2.45727 2.46326 2.46460 2.49719 2.50342 2.50666 2.52400 2.52952 2.53199 2.53268 2.53516 2.54007 2.54361 2.54844 2.55378 2.55570 2.55905 2.56919 2.57457 2.58069 2.59514 2.59904 2.60259 2.60656 2.60974 2.61073 2.62984 2.64314 2.65948 2.66252 2.66752 2.66873 2.68596 2.68970 2.70310 2.70680 2.71618 2.72217 2.74364 2.75730 2.76174 2.76410 2.77329 2.77671 2.78885 2.78898 2.79236 2.80287 2.81616 2.81800 2.83859 2.84754 2.85315 2.86137 2.86891 2.87549 2.89819 2.89914 2.91270 2.93458 2.93927 2.94966 2.95425 2.97183 2.97235 2.99594 3.00539 3.01212 3.02859 3.05916 3.06987 3.08986 3.11297 3.12555 3.14911 3.17561 3.18682 3.19624 3.20003 3.20829 3.22183 3.23636 3.24512 3.27873 3.28123 3.30717 3.33910 3.35311 3.39219 3.41332 3.45405 3.48284 3.50849 3.56058 3.56406 3.62455 3.64665 3.67853 3.73811 3.77482 3.77998 3.78194 3.78671 3.79489 3.80376 3.80840 3.81648 3.81807 3.82504 3.83142 3.84541 3.85290 3.85817 3.86544 3.87488 3.90396 4.00929 4.01443 4.04780 4.16135 4.17542 4.19870 4.25842 4.27991 4.28791 4.30531 4.30830 4.36096 4.45997 4.60207 4.85560 4.89143 5.08540 5.26051 5.51887 5.80639 7.99770 9.79514 17.33386 17.54331 17.61089 23.56055 23.61912 23.77288 23.82245 23.87549 23.88317 23.95715 23.96814 23.97911 23.97944 23.98232 23.98718 23.99076 24.00129 24.02191 24.03860 24.06654 24.10814 24.18958 25.85782 26.27829 26.65896 35.51040 35.60638 50.03970 189.18033 215.79201 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 Cl S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.307627 -0.653384 -0.396840 0.330119 0.106463 0.420605 -0.383252 0.726586 -0.617797 -0.612786 -0.582219 -0.343825 -0.340261 -0.479503 -0.454601 -0.374319 0.397516 -0.429447 -0.486084 -0.858812 -0.363774 -0.104016 1.082364 -0.117544 0.151908 0.149465 0.154259 0.151725 0.154519 0.149794 0.160292 0.153342 0.152200 0.172660 0.167711 0.162111 0.167544 0.172665 0.162038 0.165024 0.164915 0.178085 0.162335 0.160346 0.153526 0.155011 0.246204 0.243289 0.216217 -0.00000 4.9395 -7.2701 -0.0872 8.7898 -150.6748 -172.8874 -154.7737 25.2263 -0.3116 -0.2028 8.7705 -13.4421 4.6716 25.2263 -0.3116 -0.2028 70.0608 -5.6619 -1.5051 17.5270 -118.9783 -3.9242 2.7842 -4.0505 2.0592 -1.3397 -19903.8799 -1857.1770 -772.6828 827.2471 -14.3058 81.7628 0.3726 -9.8949 -1.5140 -4160.9394 -3632.9101 -443.9805 -6.1890 13.2964 -9.5967 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction Pyridaben CONF191 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1782.5502 RMSD=3.904e-10 Dipole=1.5841111,1.2996563,-2.7857416 Quadrupole=10.783601,0.4809464,-11.2645474,-6.7937593,14.7368495,6.6353003 PG=C01 [X(C19H25Cl1N2O1S1)] 0 -1.7195033242 -1.2751065296 2.7770847032 0 0.2251498606 -0.2634850808 0.458079143 0 -4.5597423072 -0.878711783 2.1232939925 0 -4.2736491052 0.0869456845 0.0406778902 0 -3.4759563784 0.5145179193 -0.9411515111 0 6.7307653305 0.2362715431 -0.835911582 0 -5.773087655 0.2557637221 -0.1991844101 0 5.1979331764 0.2671898494 -0.9306270904 0 7.3144676311 1.4331726584 -1.6191514044 0 7.152217283 0.3433575015 0.6465371139 0 7.3277946615 -1.0569186971 -1.4149208088 0 -6.3497195105 1.1786055975 0.8854342947 0 -6.4373687643 -1.1294938589 -0.1953349626 0 -6.0025407592 0.9053535447 -1.5674532257 0 4.447367834 -0.7716380734 -1.4942504501 0 4.4912642877 1.3779570746 -0.4391194959 0 2.3646444597 0.4020544329 -1.0725880247 0 3.0545582758 -0.7075996595 -1.5620235159 0 3.1041832086 1.4460723797 -0.5049355861 0 -3.7992671841 -0.4854220209 1.2286570567 0 0.8640191578 0.4648894029 -1.1293277156 0 -1.5270340555 -0.1362776585 0.3125302764 0 -2.3571095914 -0.5735077404 1.3141383463 0 -2.1822560444 0.4161354542 -0.8291693424 0 8.4071915696 1.4224277423 -1.5595196629 0 7.0300249844 1.3826288515 -2.6744296542 0 6.9655879755 2.3877335212 -1.2178692023 0 8.2433512344 0.3209435324 0.7278279915 0 6.800864659 1.2728879054 1.1008088389 0 6.7496961966 -0.4928277469 1.2260471041 0 8.4166990597 -1.0273975716 -1.3201281672 0 6.9706168846 -1.9425011705 -0.8817984093 0 7.0888764686 -1.174604668 -2.4756245581 0 -6.2671730078 0.7485589792 1.8811658742 0 -7.4073288606 1.3483985275 0.6704286295 0 -5.8394741012 2.1452439906 0.8721682931 0 -7.4970561705 -1.0069306957 -0.4312499098 0 -6.3558383552 -1.6242815874 0.7699331702 0 -5.9889645438 -1.7677396907 -0.9611697789 0 -5.6157164418 0.2929369706 -2.3826344603 0 -5.5553321302 1.8979621233 -1.6307118724 0 -7.0822830945 1.0070206566 -1.6975826905 0 4.9379500782 -1.6502452251 -1.8915356271 0 5.0307725576 2.2073205688 0.0028241166 0 2.5014219675 -1.5297239446 -2.0048096896 0 2.5880255443 2.3181119159 -0.1163707703 0 0.5120464698 1.4935030683 -1.1990911501 0 0.4727068094 -0.1234005025 -1.9584057524 0 -1.6248047654 0.7888962651 -1.6759541292 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25ClN2OS)] 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7195,-1.2751,2.7771;.2251,-.2635,.4581;-4.5597,-.8787,2.1233;-4.2736,.0869,.0407;-3.476,.5145,-.9412;6.7308,.2363,-.8359;-5.7731,.2558,-.1992;5.1979,.2672,-.9306;7.3145,1.4332,-1.6192;7.1522,.3434,.6465;7.3278,-1.0569,-1.4149;-6.3497,1.1786,.8854;-6.4374,-1.1295,-.1953;-6.0025,.9054,-1.5675;4.4474,-.7716,-1.4943;4.4913,1.378,-.4391;2.3646,.4021,-1.0726;3.0546,-.7076,-1.562;3.1042,1.4461,-.5049;-3.7993,-.4854,1.2287;.864,.4649,-1.1293;-1.527,-.1363,.3125;-2.3571,-.5735,1.3141;-2.1823,.4161,-.8292;8.4072,1.4224,-1.5595;7.03,1.3826,-2.6744;6.9656,2.3877,-1.2179;8.2434,.3209,.7278;6.8009,1.2729,1.1008;6.7497,-.4928,1.226;8.4167,-1.0274,-1.3201;6.9706,-1.9425,-.8818;7.0889,-1.1746,-2.4756;-6.2672,.7486,1.8812;-7.4073,1.3484,.6704;-5.8395,2.1452,.8722;-7.4971,-1.0069,-.4313;-6.3558,-1.6243,.7699;-5.989,-1.7677,-.9612;-5.6157,.2929,-2.3826;-5.5553,1.898,-1.6307;-7.0823,1.007,-1.6976;4.9379,-1.6502,-1.8915;5.0308,2.2073,.0028;2.5014,-1.5297,-2.0048;2.588,2.3181,-.1164;.512,1.4935,-1.1991;.4727,-.1234,-1.9584;-1.6248,.7889,-1.676; 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 Pyridaben CONF191 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 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 718 A 694 A 694 1095 718 97 97 2257.5491023617 49 49 49 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 -0.0543316923 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.191056 0.000000 2.941348 5.103591 0.000000 3.983311 4.531690 2.313360 0.000000 4.484770 4.032533 3.536454 1.335335 0.000000 9.313702 6.651857 11.725001 11.040283 10.211056 0.000000 5.256737 6.056440 2.855372 1.527858 2.427814 12.520070 0.000000 7.998546 5.190250 10.288428 9.522961 8.677421 1.536067 10.995383 0.000000 10.405494 7.579707 12.662842 11.783540 10.850662 1.544909 13.216910 2.512628 0.000000 9.266395 6.956151 11.867783 11.444791 10.747471 1.544909 12.953240 2.512464 2.519398 0.000000 9.973671 7.388182 12.404203 11.748221 10.927713 1.537542 13.222491 2.554234 2.498488 2.498241 0.000000 5.571171 6.744714 2.994807 2.493071 3.469286 13.226871 1.536405 11.725060 13.894163 13.529856 14.048615 0.000000 5.578058 6.750265 2.994063 2.493413 3.468282 13.254260 1.536302 11.741875 14.060851 13.695068 13.819276 2.550111 0.000000 6.478721 6.652300 4.345822 2.498988 2.632230 12.771840 1.531919 11.236700 13.327565 13.351601 13.474851 2.492360 2.492466 0.000000 7.518516 4.679416 9.707014 8.896590 8.046066 2.581317 10.353283 1.400065 3.618985 3.625244 2.895606 11.226907 10.967804 10.583867 0.000000 7.480398 4.658222 9.673636 8.872464 8.029581 2.544849 10.328301 1.405263 3.060392 3.054459 3.863510 10.923420 11.215247 10.564868 2.394992 0.000000 5.857740 2.713544 7.733121 6.738367 5.843162 4.375673 8.185775 2.840047 5.085537 5.087208 5.184463 8.965323 8.977230 8.396904 2.427569 2.424083 0.000000 6.476233 3.504797 8.460994 7.543380 6.672831 3.864276 8.984026 2.437813 4.767913 4.772113 4.290013 9.898902 9.599089 9.199603 1.395927 2.770304 1.395299 0.000000 6.437734 3.484081 8.428996 7.521790 6.660054 3.837351 8.961934 2.440239 4.355243 4.350684 4.993188 9.559338 9.887902 9.184429 2.775091 1.390311 1.399686 2.399625 0.000000 2.710470 4.103532 1.238295 1.401406 2.410908 10.754760 2.546381 9.283240 11.632116 10.998216 11.451053 3.064571 3.066294 3.821898 8.689254 8.659479 6.639062 7.403525 7.375204 0.000000 4.996222 1.859716 6.465447 5.282745 4.344337 5.878526 6.705228 4.342969 6.541084 6.535281 6.646643 7.523741 7.531578 6.894607 3.808222 3.803549 1.503012 2.521987 2.524068 5.311254 0.000000 2.721765 1.762814 3.609348 2.769048 2.406980 8.345595 4.294708 6.850796 9.185136 8.698909 9.068608 5.031444 5.035454 4.964826 6.273884 6.251224 4.165755 4.983106 4.961880 2.474719 2.856132 0.000000 1.743271 2.738068 2.366321 2.393956 2.742617 9.373789 3.827106 7.926185 10.303900 9.576723 10.073670 4.381167 4.385903 4.876450 7.363913 7.333645 5.379883 6.129962 6.100283 1.447372 4.174262 1.372375 0.000000 4.009926 2.813271 4.005760 2.288870 1.302259 8.914839 3.649202 7.382389 9.583642 9.450682 9.641268 4.570446 4.571291 3.921603 6.767943 6.753748 4.553433 5.405930 5.395585 2.768064 3.061415 1.427569 2.367221 0.000000 11.341639 8.594115 13.674785 12.850987 11.933813 2.177379 14.293073 3.468345 1.094403 2.757905 2.707982 14.960069 15.123964 14.419009 4.527515 4.073298 6.147409 5.760877 5.406903 12.665364 7.615865 10.228537 11.318650 10.662197 0.000000 10.645976 7.669982 12.745765 11.697164 10.683329 2.187199 13.088787 2.764347 1.094109 3.481930 2.761598 13.846726 13.922190 13.088199 3.564240 3.382594 5.029234 4.627185 4.485863 11.661787 6.422555 9.189791 10.385251 9.444851 1.772342 0.000000 10.237522 7.434465 12.436490 11.541144 10.611850 2.197686 12.955959 2.775575 1.092671 2.773142 3.469244 13.534522 13.894449 13.057259 4.049623 2.783591 5.013253 4.999568 4.038000 11.407130 6.397993 8.990961 10.104093 9.365967 1.768265 1.770863 0.000000 10.295888 8.043996 12.934671 12.538031 11.839136 2.177238 14.047212 3.468131 2.758295 1.094387 2.707050 14.619102 14.781053 14.441443 4.532202 4.069054 6.148762 5.764104 5.403394 12.079972 7.610801 9.789890 10.654275 10.541660 2.544026 3.764929 3.112882 0.000000 9.049798 6.783330 11.607681 11.188172 10.505131 2.197811 12.681830 2.776247 2.772664 1.092629 3.469085 13.152686 13.516740 13.083650 4.056275 2.777890 5.016179 5.004780 4.034087 10.745734 6.393161 8.482985 9.344687 9.227963 3.111269 3.783779 2.578038 1.768072 0.000000 8.645520 6.573589 11.351535 11.102044 10.501213 2.187148 12.625838 2.763483 3.481896 1.094103 2.761722 13.210011 13.278718 13.129284 3.574699 3.372407 5.031224 4.633952 4.477209 10.548966 6.411412 8.334621 9.107589 9.210315 3.764954 4.337008 3.783777 1.772414 1.770891 0.000000 10.935772 8.417070 13.426366 12.811654 11.998182 2.161874 14.291713 3.491149 2.712699 2.710287 1.093421 15.092318 14.896943 14.550298 3.981372 4.687318 6.223502 5.377112 5.916538 12.490792 7.701058 10.116200 11.100465 10.708066 2.461512 3.092770 3.712048 2.458088 3.709875 3.089931 0.000000 9.452567 7.079244 11.962918 11.463121 10.731792 2.192415 12.949916 2.833289 3.472333 2.755710 1.093642 13.794774 13.450141 13.299745 2.848298 4.167565 5.171878 4.162115 5.154975 11.071021 6.568663 8.769204 9.680019 9.452038 3.720994 3.778035 4.343259 3.055148 3.781306 2.567756 1.766551 0.000000 10.256150 7.519807 12.527088 11.705993 10.808489 2.192595 13.139949 2.835746 2.754077 3.472192 1.093629 14.050985 13.717181 13.286693 2.846585 4.172591 5.174237 4.162750 5.160363 11.521647 6.576420 9.115144 10.195601 9.549616 3.053159 2.565625 3.779868 3.719084 4.343276 3.779185 1.766339 1.773114 0.000000 5.057588 6.723070 2.371066 2.792717 3.976323 13.288768 2.194271 11.814675 14.042147 13.482156 14.104860 1.087766 2.804979 3.462310 11.336041 11.023785 9.129786 10.043437 9.695479 2.835319 7.745802 5.070747 4.166291 4.913550 15.087392 14.070216 13.689298 14.562567 13.101812 13.092330 15.133354 13.788214 14.179712 0.000000 6.608490 7.803717 3.896099 3.436248 4.329923 14.261543 2.149610 12.752452 14.899015 14.594213 15.075082 1.092518 2.798271 2.679148 12.235776 11.950251 9.971215 10.893211 10.577472 4.085661 8.510870 6.075378 5.441764 5.515369 15.971137 14.819799 14.533638 15.684475 14.214911 14.287064 16.124720 14.831209 15.046699 1.767950 0.000000 5.683455 6.538586 3.513878 2.716574 3.396117 12.828587 2.173094 11.340261 13.406711 13.117993 13.742692 1.093122 3.495847 2.741473 10.951130 10.441856 8.609782 9.652348 9.076027 3.348124 7.194887 4.910771 4.440024 4.388577 14.470765 13.371011 12.976774 14.201228 12.672468 12.867473 14.768558 13.560402 13.761227 1.775312 1.770263 0.000000 6.614034 7.808718 3.894862 3.436515 4.329440 14.287764 2.149493 12.768536 15.058103 14.750801 14.857534 2.797607 1.092527 2.679807 11.993940 12.223239 9.982469 10.616252 10.881587 4.086674 8.518283 6.078849 5.445483 5.516390 16.128232 14.892211 14.876511 15.838786 14.559372 14.352034 15.938574 14.504891 14.729461 3.153034 2.601792 3.792451 0.000000 5.064206 6.727438 2.369266 2.792064 3.974417 13.315389 2.193937 11.830436 14.210314 13.651168 13.868572 2.805273 1.087752 3.462261 11.070808 11.319668 9.140445 9.738269 10.027182 2.836104 7.752301 5.073532 4.170146 4.913168 15.253060 14.145193 14.053755 14.728272 13.475975 13.162191 14.931594 13.432196 13.838216 2.621654 3.154736 3.806101 1.768146 0.000000 5.696098 6.549219 3.513825 2.717695 3.394747 12.877239 2.172968 11.370512 13.698908 13.406421 13.343434 3.495861 1.093127 2.741020 10.497306 10.954595 8.631524 9.125252 9.655158 3.351784 7.209459 4.918618 4.448998 4.390645 14.757524 13.503858 13.607141 14.483581 13.307025 12.987794 14.429141 12.961003 13.178593 3.806315 3.792649 4.323762 1.770307 1.775357 0.000000 6.652965 6.518817 4.774016 2.777772 2.589507 12.443118 2.189430 10.910729 13.002796 13.122445 13.049638 3.464599 2.735453 1.090508 10.158160 10.349183 8.087910 8.766307 8.994005 4.116644 6.602069 4.915838 5.003536 3.770555 14.092382 12.695958 12.807579 14.203856 12.933142 12.905171 14.134387 12.871110 12.789410 4.337278 3.693923 3.751646 3.006160 3.763269 2.531060 0.000000 6.649107 6.515280 4.774272 2.777775 2.590987 12.423410 2.189407 10.898727 12.878195 13.003248 13.219412 2.734871 3.464648 1.090536 10.353714 10.130370 8.079311 8.995770 8.744071 4.115857 6.596450 4.913401 5.000893 3.770401 13.970801 12.639072 12.537295 14.087348 12.669946 12.856542 14.278370 13.122859 13.039576 3.763128 3.004523 2.531066 3.694239 4.337062 3.751492 1.773454 0.000000 7.347800 7.723965 4.951595 3.428777 3.717572 13.861343 2.126870 12.326365 14.403270 14.441480 14.559879 2.690366 2.690234 1.092297 11.667811 11.647675 9.486888 10.281724 10.265441 4.644185 7.985020 6.017348 5.822010 5.011342 15.495659 14.151062 14.123710 15.531529 14.164868 14.216920 15.636489 14.382252 14.359199 3.679490 2.414471 3.073068 2.414878 3.679689 3.071961 1.769189 1.769132 0.000000 8.139928 5.445574 10.340226 9.571042 8.739751 2.808465 11.010143 2.160438 3.902499 3.913981 2.508098 11.963505 11.512869 11.239682 1.081877 3.388075 3.391830 2.131742 3.856494 9.350475 4.653135 6.996144 8.040747 7.489719 4.646202 3.766700 4.568415 4.655355 4.579223 3.786999 3.579964 2.288387 2.279008 12.064092 12.959994 11.755708 12.536972 11.603178 10.967080 10.742300 11.080017 12.311973 0.000000 8.086411 5.422744 10.295531 9.543044 8.724741 2.734682 10.980564 2.159486 2.906092 2.896421 4.235749 11.460927 11.945370 11.220289 3.384640 1.083618 3.394663 3.853691 2.132854 9.312525 4.656143 6.970882 8.002084 7.478525 3.802260 3.441630 2.294810 3.795354 2.282972 3.426627 4.866015 4.665466 4.670751 11.545550 12.485584 10.905131 12.940878 12.038461 11.754361 11.077139 10.715865 12.290574 4.298608 0.000000 6.383381 3.584773 8.205187 7.259423 6.406196 4.729948 8.655389 3.413787 5.665059 5.671682 4.885221 9.696972 9.128875 8.856538 2.149900 3.855576 2.149305 1.085315 3.386489 7.158530 2.725076 4.851826 5.961132 5.206279 6.617522 5.425720 5.991204 6.622842 5.998725 5.437042 5.975920 4.626580 4.625204 9.857973 10.659448 9.557873 10.135037 9.282198 8.557599 8.327832 8.763576 9.918511 2.442135 4.938999 0.000000 6.311744 3.546522 8.144100 7.217018 6.380054 4.691918 8.612105 3.417735 5.037928 5.031255 5.961751 9.065615 9.661778 8.826061 3.860345 2.147179 2.153027 3.385631 1.085290 7.103971 2.726300 4.810582 5.904421 5.184707 6.061982 5.210581 4.514554 6.056737 4.507997 5.198362 6.827511 6.160017 6.166264 9.212393 10.073058 8.487040 10.623744 9.814311 9.537957 8.748638 8.293614 9.886054 4.941782 2.448162 4.287137 0.000000 5.334322 2.432186 6.510660 5.139875 4.114500 6.354919 6.483419 4.851129 6.815646 6.987206 7.280498 7.178317 7.495466 6.551447 4.550246 4.052787 2.153923 3.382446 2.683892 5.328933 1.089402 3.016460 4.338308 2.925206 7.903688 6.683783 6.515228 8.053632 6.699809 6.981051 8.297778 7.322563 7.211313 7.483364 8.138345 6.712428 8.425406 7.795222 7.277050 6.355440 6.096144 7.626205 5.472774 4.730013 3.707654 2.482328 0.000000 5.343883 2.433168 6.523520 5.154462 4.127189 6.368097 6.499890 4.851459 7.024792 7.184668 6.939673 7.505208 7.202068 6.568105 4.053836 4.550946 2.154113 2.676633 3.391237 5.342115 1.089303 3.025935 4.349713 2.935149 8.093500 6.766035 7.000835 8.233845 7.166170 7.048249 8.020700 6.833085 6.719096 7.805678 8.436345 7.280283 8.162717 7.505032 6.741775 6.117369 6.366360 7.643543 4.719547 5.482212 2.468924 3.718689 1.786752 0.000000 4.909036 3.013957 5.082230 3.233564 2.010468 8.415855 4.435463 6.883127 8.962640 9.090027 9.144627 5.388637 5.388249 4.380629 6.272126 6.267619 4.053320 4.914155 4.915943 3.845639 2.568662 2.195353 3.366462 1.080161 10.052655 8.732442 8.749913 10.167480 8.884625 8.955261 10.210648 9.053866 8.967890 5.848616 6.265472 5.108429 6.265590 5.847091 5.108150 4.083228 4.084253 5.461878 7.004687 7.009061 4.744459 4.745391 2.300000 2.304695 0.000000 C19H25ClN2OS 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1483,2.8712,.0132;.0885,.5954,.0341;-4.8771,1.7736,-.0047;-4.3159,-.4707,-.0046;-3.3943,-1.437,.0055;6.7141,.0073,-.0185;-5.7702,-.9385,-.022;5.205,-.2759,.0284;7.4233,-1.1316,-.7844;6.9593,1.3445,-.7523;7.3357,.1058,1.3843;-6.4431,-.4239,-1.3038;-6.4725,-.4298,1.2461;-5.8153,-2.4697,-.0262;4.4953,-.4337,1.2248;4.4794,-.3892,-1.1697;2.4142,-.8025,.0305;3.1231,-.6898,1.2271;3.1127,-.6445,-1.1721;-4.0039,.8956,.0004;.9337,-1.0611,.0316;-1.6292,.1994,.0202;-2.5856,1.1837,.0113;-2.1267,-1.1387,.0179;8.5003,-.9416,-.8247;7.2649,-2.0925,-.2856;7.0586,-1.2168,-1.8109;8.0318,1.5587,-.7912;6.5851,1.3172,-1.7785;6.4652,2.1698,-.231;8.406,.31,1.2928;6.8906,.9159,1.969;7.2211,-.826,1.9452;-6.4929,.6622,-1.3375;-7.462,-.8165,-1.3427;-5.9055,-.7828,-2.1853;-7.4923,-.8214,1.259;-6.5216,.6562,1.284;-5.956,-.7938,2.1381;-5.3532,-2.8964,.8646;-5.3334,-2.8921,-.9087;-6.8682,-2.7599,-.0388;5.0024,-.36,2.1776;4.9877,-.2776,-2.1202;2.6015,-.8068,2.1716;2.5811,-.7264,-2.1147;.6242,-1.601,-.8626;.6258,-1.6044,.9242;-1.4614,-1.9895,.0259; 0.6004371 0.0646309 0.0611858 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= 694 RedAO= T EigKep= 1.09D-06 NBF= 694 NBsUse= 691 1.00D-06 EigRej= 8.49D-07 NBFU= 691 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= 696 696 696 696 696 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.55019995618 -1782.55019995634 -0.000000000156 -1782.55019996 2 1.776648137478e+03 -8.702328797835e+03 2.885622284060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414532736 LenY= 1414016494 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 4.0946 302.80 0.1809 0.000 97 98 0.69862 -1782.39972779 2 Singlet-A 4.1895 295.94 0.0003 0.000 93 98 0.23739 96 98 0.66372 3 Singlet-A 4.3447 285.37 0.0034 0.000 93 98 0.65614 96 98 -0.23744 4 Singlet-A 4.3836 282.84 0.2559 0.000 94 98 0.14158 95 98 0.66795 97 100 -0.12347 5 Singlet-A 4.6648 265.79 0.0095 0.000 94 98 0.68403 95 98 -0.15957 6 Singlet-A 5.0648 244.80 0.0023 0.000 94 99 -0.13697 95 99 0.20839 96 100 -0.15593 96 101 -0.25151 97 99 0.57294 7 Singlet-A 5.2140 237.79 0.0067 0.000 94 99 0.38071 95 99 -0.15536 96 100 0.22287 96 101 0.34456 97 99 0.34382 97 102 -0.16432 8 Singlet-A 5.2938 234.21 0.6751 0.000 94 100 0.10368 95 98 0.10907 95 100 0.14475 96 99 -0.10837 97 100 0.64840 9 Singlet-A 5.3025 233.82 0.0058 0.000 94 99 0.10309 97 102 0.62946 97 104 0.12848 97 105 -0.12781 10 Singlet-A 5.3688 230.94 0.0022 0.000 91 98 0.41567 93 100 0.48380 93 101 -0.17212 96 100 0.13725 PT27574.100S Wed Sep 4 23:23:02 2024 -101.57244 -88.87524 -19.10340 -14.41104 -14.37410 -10.29864 -10.25671 -10.24799 -10.23197 -10.22851 -10.21155 -10.18856 -10.18526 -10.18219 -10.17562 -10.17545 -10.17149 -10.17147 -10.15560 -10.15468 -10.15463 -10.15031 -10.15022 -10.14875 -9.48698 -7.96095 -7.25157 -7.24200 -7.24125 -5.92493 -5.92059 -5.91518 -1.07784 -1.02970 -0.90883 -0.87410 -0.87051 -0.83493 -0.81648 -0.80140 -0.78262 -0.74959 -0.73931 -0.69608 -0.69095 -0.68471 -0.68041 -0.67948 -0.66174 -0.63540 -0.60787 -0.59590 -0.58531 -0.56269 -0.54798 -0.51408 -0.49659 -0.48842 -0.47937 -0.47806 -0.46525 -0.45378 -0.44594 -0.44139 -0.44107 -0.43539 -0.43365 -0.42829 -0.42719 -0.42230 -0.40984 -0.39631 -0.39168 -0.39143 -0.38384 -0.38112 -0.37574 -0.37261 -0.36976 -0.36815 -0.36259 -0.35974 -0.35294 -0.35026 -0.34363 -0.34085 -0.32917 -0.32681 -0.32253 -0.32161 -0.31532 -0.31444 -0.27278 -0.26175 -0.25507 -0.24608 -0.24061 -0.07312 -0.02670 -0.02288 -0.01457 -0.00860 0.00256 0.00509 0.01164 0.02042 0.02505 0.03070 0.03288 0.03319 0.03660 0.04126 0.04298 0.04550 0.04870 0.05591 0.05691 0.05946 0.06023 0.06305 0.06386 0.06601 0.06939 0.07306 0.07520 0.07916 0.07969 0.08035 0.08745 0.09255 0.09313 0.09532 0.09913 0.10039 0.10626 0.10788 0.10986 0.11105 0.11294 0.12018 0.12216 0.12617 0.12738 0.12784 0.12967 0.13300 0.13557 0.13911 0.14429 0.14550 0.14926 0.15124 0.15270 0.15547 0.15763 0.16068 0.16154 0.16425 0.16812 0.17225 0.17539 0.17960 0.18346 0.18561 0.18892 0.19046 0.19423 0.19580 0.19645 0.19861 0.19976 0.20316 0.20702 0.21109 0.21164 0.21267 0.21531 0.21549 0.21845 0.22089 0.22251 0.22611 0.22705 0.22734 0.23283 0.23564 0.23786 0.23848 0.24195 0.24630 0.24765 0.25043 0.25111 0.25471 0.25718 0.25979 0.26054 0.26376 0.26510 0.26698 0.26990 0.27162 0.27404 0.27828 0.27958 0.28056 0.28384 0.28413 0.28637 0.29023 0.29312 0.29788 0.30367 0.30528 0.30679 0.31140 0.31716 0.31901 0.32180 0.32410 0.32556 0.32972 0.33284 0.33466 0.34098 0.34937 0.34999 0.35307 0.35440 0.35896 0.36178 0.36426 0.36788 0.37196 0.37742 0.38601 0.39203 0.39694 0.41144 0.41610 0.41920 0.42769 0.43448 0.44145 0.44230 0.45230 0.46388 0.46528 0.46685 0.47461 0.47928 0.48304 0.49297 0.49819 0.49904 0.50085 0.51238 0.52247 0.52866 0.53447 0.54113 0.54553 0.55191 0.55268 0.55386 0.55676 0.55823 0.56190 0.57059 0.57340 0.57944 0.58798 0.59018 0.59763 0.60162 0.60348 0.60578 0.61562 0.62034 0.62278 0.62922 0.63084 0.63507 0.63988 0.64556 0.65233 0.65783 0.65872 0.66171 0.66363 0.66879 0.67065 0.67863 0.67984 0.68155 0.68647 0.69274 0.69733 0.70071 0.70512 0.70966 0.71722 0.72206 0.72532 0.72904 0.73243 0.73341 0.73575 0.73992 0.74730 0.75108 0.75494 0.75583 0.76245 0.76438 0.76914 0.77415 0.78060 0.78168 0.78759 0.79043 0.79398 0.79897 0.81539 0.83066 0.83167 0.84251 0.84835 0.85152 0.85302 0.86384 0.86456 0.86845 0.87143 0.87392 0.87917 0.88059 0.89884 0.91086 0.91995 0.92338 0.92795 0.93288 0.94182 0.94482 0.94964 0.96051 0.96707 0.96802 0.97838 0.98582 0.98952 0.99315 1.01168 1.01434 1.01992 1.02928 1.04002 1.04347 1.05239 1.07236 1.07823 1.08799 1.09085 1.09305 1.09700 1.10981 1.11897 1.13790 1.14174 1.15347 1.16059 1.16429 1.17418 1.18318 1.19779 1.20307 1.21962 1.23447 1.23972 1.24483 1.25354 1.25465 1.25977 1.27348 1.28107 1.29630 1.31266 1.31802 1.34380 1.36570 1.38383 1.39497 1.40141 1.41366 1.43739 1.44286 1.44318 1.45319 1.46515 1.46548 1.46629 1.47731 1.47905 1.48038 1.49077 1.49959 1.51085 1.51331 1.52106 1.52290 1.52700 1.53054 1.53843 1.54111 1.54516 1.55344 1.57075 1.57220 1.57442 1.57640 1.57985 1.58401 1.58693 1.59100 1.60611 1.61672 1.63425 1.64182 1.64714 1.65909 1.66140 1.66322 1.67045 1.67275 1.67667 1.67874 1.68775 1.69711 1.70165 1.70754 1.71050 1.71110 1.71821 1.71940 1.73007 1.74046 1.75519 1.76764 1.77610 1.77861 1.78004 1.78366 1.78625 1.78905 1.79807 1.80963 1.81476 1.83160 1.83975 1.84148 1.85002 1.85210 1.86142 1.86477 1.89338 1.90199 1.91266 1.92740 1.92862 1.93286 1.93602 1.94960 1.96013 1.97517 1.98340 1.99570 2.00045 2.00318 2.00591 2.01157 2.01799 2.02891 2.03347 2.04242 2.05778 2.07244 2.07766 2.08677 2.09087 2.11044 2.12160 2.12936 2.13214 2.14100 2.14515 2.16512 2.18561 2.18787 2.20920 2.21137 2.21874 2.21987 2.22553 2.23417 2.25121 2.25437 2.27786 2.28488 2.29487 2.31858 2.32884 2.33217 2.34603 2.38009 2.39235 2.40373 2.41357 2.42296 2.42398 2.43259 2.43915 2.44258 2.45727 2.46326 2.46460 2.49719 2.50342 2.50666 2.52400 2.52952 2.53199 2.53268 2.53516 2.54007 2.54361 2.54844 2.55378 2.55570 2.55905 2.56919 2.57457 2.58069 2.59514 2.59904 2.60259 2.60656 2.60974 2.61073 2.62984 2.64314 2.65948 2.66252 2.66752 2.66873 2.68596 2.68970 2.70310 2.70680 2.71618 2.72217 2.74364 2.75730 2.76174 2.76410 2.77329 2.77671 2.78885 2.78898 2.79236 2.80287 2.81616 2.81800 2.83859 2.84754 2.85315 2.86137 2.86891 2.87549 2.89819 2.89914 2.91270 2.93458 2.93927 2.94966 2.95425 2.97183 2.97235 2.99594 3.00539 3.01212 3.02859 3.05916 3.06987 3.08986 3.11297 3.12555 3.14911 3.17561 3.18682 3.19624 3.20003 3.20829 3.22183 3.23636 3.24512 3.27873 3.28123 3.30717 3.33910 3.35311 3.39219 3.41332 3.45405 3.48284 3.50849 3.56058 3.56406 3.62455 3.64665 3.67853 3.73811 3.77482 3.77998 3.78194 3.78671 3.79489 3.80376 3.80840 3.81648 3.81807 3.82504 3.83142 3.84541 3.85290 3.85817 3.86544 3.87488 3.90396 4.00929 4.01443 4.04780 4.16135 4.17542 4.19870 4.25842 4.27991 4.28791 4.30531 4.30830 4.36096 4.45997 4.60207 4.85560 4.89143 5.08540 5.26051 5.51887 5.80639 7.99770 9.79514 17.33386 17.54331 17.61089 23.56055 23.61912 23.77288 23.82245 23.87549 23.88317 23.95715 23.96814 23.97911 23.97944 23.98232 23.98718 23.99076 24.00129 24.02191 24.03860 24.06654 24.10814 24.18958 25.85782 26.27829 26.65896 35.51040 35.60638 50.03970 189.18033 215.79201 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 Cl S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.307627 -0.653384 -0.396840 0.330119 0.106463 0.420605 -0.383252 0.726586 -0.617797 -0.612786 -0.582219 -0.343825 -0.340261 -0.479503 -0.454601 -0.374319 0.397516 -0.429447 -0.486084 -0.858812 -0.363774 -0.104016 1.082364 -0.117544 0.151908 0.149465 0.154259 0.151725 0.154519 0.149794 0.160292 0.153342 0.152200 0.172660 0.167711 0.162111 0.167544 0.172665 0.162038 0.165024 0.164915 0.178085 0.162335 0.160346 0.153526 0.155011 0.246204 0.243289 0.216217 -0.00000 4.9395 -7.2701 -0.0872 8.7898 -150.6748 -172.8874 -154.7737 25.2263 -0.3116 -0.2028 8.7705 -13.4421 4.6716 25.2263 -0.3116 -0.2028 70.0608 -5.6619 -1.5051 17.5270 -118.9783 -3.9242 2.7842 -4.0505 2.0592 -1.3397 -19903.8799 -1857.1770 -772.6828 827.2471 -14.3058 81.7628 0.3726 -9.8949 -1.5140 -4160.9394 -3632.9101 -443.9805 -6.1890 13.2964 -9.5967 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 ALCAMI 2024-09-04T00:00:00.000 0 Electronic spectrum Pyridaben CONF191 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1782.5502 RMSD=4.035e-10 PG=C01 [X(C19H25Cl1N2O1S1)] 0 -1.7195033242 -1.2751065296 2.7770847032 0 0.2251498606 -0.2634850808 0.458079143 0 -4.5597423072 -0.878711783 2.1232939925 0 -4.2736491052 0.0869456845 0.0406778902 0 -3.4759563784 0.5145179193 -0.9411515111 0 6.7307653305 0.2362715431 -0.835911582 0 -5.773087655 0.2557637221 -0.1991844101 0 5.1979331764 0.2671898494 -0.9306270904 0 7.3144676311 1.4331726584 -1.6191514044 0 7.152217283 0.3433575015 0.6465371139 0 7.3277946615 -1.0569186971 -1.4149208088 0 -6.3497195105 1.1786055975 0.8854342947 0 -6.4373687643 -1.1294938589 -0.1953349626 0 -6.0025407592 0.9053535447 -1.5674532257 0 4.447367834 -0.7716380734 -1.4942504501 0 4.4912642877 1.3779570746 -0.4391194959 0 2.3646444597 0.4020544329 -1.0725880247 0 3.0545582758 -0.7075996595 -1.5620235159 0 3.1041832086 1.4460723797 -0.5049355861 0 -3.7992671841 -0.4854220209 1.2286570567 0 0.8640191578 0.4648894029 -1.1293277156 0 -1.5270340555 -0.1362776585 0.3125302764 0 -2.3571095914 -0.5735077404 1.3141383463 0 -2.1822560444 0.4161354542 -0.8291693424 0 8.4071915696 1.4224277423 -1.5595196629 0 7.0300249844 1.3826288515 -2.6744296542 0 6.9655879755 2.3877335212 -1.2178692023 0 8.2433512344 0.3209435324 0.7278279915 0 6.800864659 1.2728879054 1.1008088389 0 6.7496961966 -0.4928277469 1.2260471041 0 8.4166990597 -1.0273975716 -1.3201281672 0 6.9706168846 -1.9425011705 -0.8817984093 0 7.0888764686 -1.174604668 -2.4756245581 0 -6.2671730078 0.7485589792 1.8811658742 0 -7.4073288606 1.3483985275 0.6704286295 0 -5.8394741012 2.1452439906 0.8721682931 0 -7.4970561705 -1.0069306957 -0.4312499098 0 -6.3558383552 -1.6242815874 0.7699331702 0 -5.9889645438 -1.7677396907 -0.9611697789 0 -5.6157164418 0.2929369706 -2.3826344603 0 -5.5553321302 1.8979621233 -1.6307118724 0 -7.0822830945 1.0070206566 -1.6975826905 0 4.9379500782 -1.6502452251 -1.8915356271 0 5.0307725576 2.2073205688 0.0028241166 0 2.5014219675 -1.5297239446 -2.0048096896 0 2.5880255443 2.3181119159 -0.1163707703 0 0.5120464698 1.4935030683 -1.1990911501 0 0.4727068094 -0.1234005025 -1.9584057524 0 -1.6248047654 0.7888962651 -1.6759541292 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H25ClN2OS)] 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7195,-1.2751,2.7771;.2251,-.2635,.4581;-4.5597,-.8787,2.1233;-4.2736,.0869,.0407;-3.476,.5145,-.9412;6.7308,.2363,-.8359;-5.7731,.2558,-.1992;5.1979,.2672,-.9306;7.3145,1.4332,-1.6192;7.1522,.3434,.6465;7.3278,-1.0569,-1.4149;-6.3497,1.1786,.8854;-6.4374,-1.1295,-.1953;-6.0025,.9054,-1.5675;4.4474,-.7716,-1.4943;4.4913,1.378,-.4391;2.3646,.4021,-1.0726;3.0546,-.7076,-1.562;3.1042,1.4461,-.5049;-3.7993,-.4854,1.2287;.864,.4649,-1.1293;-1.527,-.1363,.3125;-2.3571,-.5735,1.3141;-2.1823,.4161,-.8292;8.4072,1.4224,-1.5595;7.03,1.3826,-2.6744;6.9656,2.3877,-1.2179;8.2434,.3209,.7278;6.8009,1.2729,1.1008;6.7497,-.4928,1.226;8.4167,-1.0274,-1.3201;6.9706,-1.9425,-.8818;7.0889,-1.1746,-2.4756;-6.2672,.7486,1.8812;-7.4073,1.3484,.6704;-5.8395,2.1452,.8722;-7.4971,-1.0069,-.4313;-6.3558,-1.6243,.7699;-5.989,-1.7677,-.9612;-5.6157,.2929,-2.3826;-5.5553,1.898,-1.6307;-7.0823,1.007,-1.6976;4.9379,-1.6502,-1.8915;5.0308,2.2073,.0028;2.5014,-1.5297,-2.0048;2.588,2.3181,-.1164;.512,1.4935,-1.1991;.4727,-.1234,-1.9584;-1.6248,.7889,-1.676; 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 Pyridaben CONF191 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 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1321 A 1177 A 1177 1698 1321 97 97 2257.5491023617 49 49 49 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 -0.0543316923 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.191056 0.000000 2.941348 5.103591 0.000000 3.983311 4.531690 2.313360 0.000000 4.484770 4.032533 3.536454 1.335335 0.000000 9.313702 6.651857 11.725001 11.040283 10.211056 0.000000 5.256737 6.056440 2.855372 1.527858 2.427814 12.520070 0.000000 7.998546 5.190250 10.288428 9.522961 8.677421 1.536067 10.995383 0.000000 10.405494 7.579707 12.662842 11.783540 10.850662 1.544909 13.216910 2.512628 0.000000 9.266395 6.956151 11.867783 11.444791 10.747471 1.544909 12.953240 2.512464 2.519398 0.000000 9.973671 7.388182 12.404203 11.748221 10.927713 1.537542 13.222491 2.554234 2.498488 2.498241 0.000000 5.571171 6.744714 2.994807 2.493071 3.469286 13.226871 1.536405 11.725060 13.894163 13.529856 14.048615 0.000000 5.578058 6.750265 2.994063 2.493413 3.468282 13.254260 1.536302 11.741875 14.060851 13.695068 13.819276 2.550111 0.000000 6.478721 6.652300 4.345822 2.498988 2.632230 12.771840 1.531919 11.236700 13.327565 13.351601 13.474851 2.492360 2.492466 0.000000 7.518516 4.679416 9.707014 8.896590 8.046066 2.581317 10.353283 1.400065 3.618985 3.625244 2.895606 11.226907 10.967804 10.583867 0.000000 7.480398 4.658222 9.673636 8.872464 8.029581 2.544849 10.328301 1.405263 3.060392 3.054459 3.863510 10.923420 11.215247 10.564868 2.394992 0.000000 5.857740 2.713544 7.733121 6.738367 5.843162 4.375673 8.185775 2.840047 5.085537 5.087208 5.184463 8.965323 8.977230 8.396904 2.427569 2.424083 0.000000 6.476233 3.504797 8.460994 7.543380 6.672831 3.864276 8.984026 2.437813 4.767913 4.772113 4.290013 9.898902 9.599089 9.199603 1.395927 2.770304 1.395299 0.000000 6.437734 3.484081 8.428996 7.521790 6.660054 3.837351 8.961934 2.440239 4.355243 4.350684 4.993188 9.559338 9.887902 9.184429 2.775091 1.390311 1.399686 2.399625 0.000000 2.710470 4.103532 1.238295 1.401406 2.410908 10.754760 2.546381 9.283240 11.632116 10.998216 11.451053 3.064571 3.066294 3.821898 8.689254 8.659479 6.639062 7.403525 7.375204 0.000000 4.996222 1.859716 6.465447 5.282745 4.344337 5.878526 6.705228 4.342969 6.541084 6.535281 6.646643 7.523741 7.531578 6.894607 3.808222 3.803549 1.503012 2.521987 2.524068 5.311254 0.000000 2.721765 1.762814 3.609348 2.769048 2.406980 8.345595 4.294708 6.850796 9.185136 8.698909 9.068608 5.031444 5.035454 4.964826 6.273884 6.251224 4.165755 4.983106 4.961880 2.474719 2.856132 0.000000 1.743271 2.738068 2.366321 2.393956 2.742617 9.373789 3.827106 7.926185 10.303900 9.576723 10.073670 4.381167 4.385903 4.876450 7.363913 7.333645 5.379883 6.129962 6.100283 1.447372 4.174262 1.372375 0.000000 4.009926 2.813271 4.005760 2.288870 1.302259 8.914839 3.649202 7.382389 9.583642 9.450682 9.641268 4.570446 4.571291 3.921603 6.767943 6.753748 4.553433 5.405930 5.395585 2.768064 3.061415 1.427569 2.367221 0.000000 11.341639 8.594115 13.674785 12.850987 11.933813 2.177379 14.293073 3.468345 1.094403 2.757905 2.707982 14.960069 15.123964 14.419009 4.527515 4.073298 6.147409 5.760877 5.406903 12.665364 7.615865 10.228537 11.318650 10.662197 0.000000 10.645976 7.669982 12.745765 11.697164 10.683329 2.187199 13.088787 2.764347 1.094109 3.481930 2.761598 13.846726 13.922190 13.088199 3.564240 3.382594 5.029234 4.627185 4.485863 11.661787 6.422555 9.189791 10.385251 9.444851 1.772342 0.000000 10.237522 7.434465 12.436490 11.541144 10.611850 2.197686 12.955959 2.775575 1.092671 2.773142 3.469244 13.534522 13.894449 13.057259 4.049623 2.783591 5.013253 4.999568 4.038000 11.407130 6.397993 8.990961 10.104093 9.365967 1.768265 1.770863 0.000000 10.295888 8.043996 12.934671 12.538031 11.839136 2.177238 14.047212 3.468131 2.758295 1.094387 2.707050 14.619102 14.781053 14.441443 4.532202 4.069054 6.148762 5.764104 5.403394 12.079972 7.610801 9.789890 10.654275 10.541660 2.544026 3.764929 3.112882 0.000000 9.049798 6.783330 11.607681 11.188172 10.505131 2.197811 12.681830 2.776247 2.772664 1.092629 3.469085 13.152686 13.516740 13.083650 4.056275 2.777890 5.016179 5.004780 4.034087 10.745734 6.393161 8.482985 9.344687 9.227963 3.111269 3.783779 2.578038 1.768072 0.000000 8.645520 6.573589 11.351535 11.102044 10.501213 2.187148 12.625838 2.763483 3.481896 1.094103 2.761722 13.210011 13.278718 13.129284 3.574699 3.372407 5.031224 4.633952 4.477209 10.548966 6.411412 8.334621 9.107589 9.210315 3.764954 4.337008 3.783777 1.772414 1.770891 0.000000 10.935772 8.417070 13.426366 12.811654 11.998182 2.161874 14.291713 3.491149 2.712699 2.710287 1.093421 15.092318 14.896943 14.550298 3.981372 4.687318 6.223502 5.377112 5.916538 12.490792 7.701058 10.116200 11.100465 10.708066 2.461512 3.092770 3.712048 2.458088 3.709875 3.089931 0.000000 9.452567 7.079244 11.962918 11.463121 10.731792 2.192415 12.949916 2.833289 3.472333 2.755710 1.093642 13.794774 13.450141 13.299745 2.848298 4.167565 5.171878 4.162115 5.154975 11.071021 6.568663 8.769204 9.680019 9.452038 3.720994 3.778035 4.343259 3.055148 3.781306 2.567756 1.766551 0.000000 10.256150 7.519807 12.527088 11.705993 10.808489 2.192595 13.139949 2.835746 2.754077 3.472192 1.093629 14.050985 13.717181 13.286693 2.846585 4.172591 5.174237 4.162750 5.160363 11.521647 6.576420 9.115144 10.195601 9.549616 3.053159 2.565625 3.779868 3.719084 4.343276 3.779185 1.766339 1.773114 0.000000 5.057588 6.723070 2.371066 2.792717 3.976323 13.288768 2.194271 11.814675 14.042147 13.482156 14.104860 1.087766 2.804979 3.462310 11.336041 11.023785 9.129786 10.043437 9.695479 2.835319 7.745802 5.070747 4.166291 4.913550 15.087392 14.070216 13.689298 14.562567 13.101812 13.092330 15.133354 13.788214 14.179712 0.000000 6.608490 7.803717 3.896099 3.436248 4.329923 14.261543 2.149610 12.752452 14.899015 14.594213 15.075082 1.092518 2.798271 2.679148 12.235776 11.950251 9.971215 10.893211 10.577472 4.085661 8.510870 6.075378 5.441764 5.515369 15.971137 14.819799 14.533638 15.684475 14.214911 14.287064 16.124720 14.831209 15.046699 1.767950 0.000000 5.683455 6.538586 3.513878 2.716574 3.396117 12.828587 2.173094 11.340261 13.406711 13.117993 13.742692 1.093122 3.495847 2.741473 10.951130 10.441856 8.609782 9.652348 9.076027 3.348124 7.194887 4.910771 4.440024 4.388577 14.470765 13.371011 12.976774 14.201228 12.672468 12.867473 14.768558 13.560402 13.761227 1.775312 1.770263 0.000000 6.614034 7.808718 3.894862 3.436515 4.329440 14.287764 2.149493 12.768536 15.058103 14.750801 14.857534 2.797607 1.092527 2.679807 11.993940 12.223239 9.982469 10.616252 10.881587 4.086674 8.518283 6.078849 5.445483 5.516390 16.128232 14.892211 14.876511 15.838786 14.559372 14.352034 15.938574 14.504891 14.729461 3.153034 2.601792 3.792451 0.000000 5.064206 6.727438 2.369266 2.792064 3.974417 13.315389 2.193937 11.830436 14.210314 13.651168 13.868572 2.805273 1.087752 3.462261 11.070808 11.319668 9.140445 9.738269 10.027182 2.836104 7.752301 5.073532 4.170146 4.913168 15.253060 14.145193 14.053755 14.728272 13.475975 13.162191 14.931594 13.432196 13.838216 2.621654 3.154736 3.806101 1.768146 0.000000 5.696098 6.549219 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12.856542 14.278370 13.122859 13.039576 3.763128 3.004523 2.531066 3.694239 4.337062 3.751492 1.773454 0.000000 7.347800 7.723965 4.951595 3.428777 3.717572 13.861343 2.126870 12.326365 14.403270 14.441480 14.559879 2.690366 2.690234 1.092297 11.667811 11.647675 9.486888 10.281724 10.265441 4.644185 7.985020 6.017348 5.822010 5.011342 15.495659 14.151062 14.123710 15.531529 14.164868 14.216920 15.636489 14.382252 14.359199 3.679490 2.414471 3.073068 2.414878 3.679689 3.071961 1.769189 1.769132 0.000000 8.139928 5.445574 10.340226 9.571042 8.739751 2.808465 11.010143 2.160438 3.902499 3.913981 2.508098 11.963505 11.512869 11.239682 1.081877 3.388075 3.391830 2.131742 3.856494 9.350475 4.653135 6.996144 8.040747 7.489719 4.646202 3.766700 4.568415 4.655355 4.579223 3.786999 3.579964 2.288387 2.279008 12.064092 12.959994 11.755708 12.536972 11.603178 10.967080 10.742300 11.080017 12.311973 0.000000 8.086411 5.422744 10.295531 9.543044 8.724741 2.734682 10.980564 2.159486 2.906092 2.896421 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4.909036 3.013957 5.082230 3.233564 2.010468 8.415855 4.435463 6.883127 8.962640 9.090027 9.144627 5.388637 5.388249 4.380629 6.272126 6.267619 4.053320 4.914155 4.915943 3.845639 2.568662 2.195353 3.366462 1.080161 10.052655 8.732442 8.749913 10.167480 8.884625 8.955261 10.210648 9.053866 8.967890 5.848616 6.265472 5.108429 6.265590 5.847091 5.108150 4.083228 4.084253 5.461878 7.004687 7.009061 4.744459 4.745391 2.300000 2.304695 0.000000 C19H25ClN2OS 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 0 339.7340999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;4;5;3;2;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/rA:49nCl0S0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1483,2.8712,.0132;.0885,.5954,.0341;-4.8771,1.7736,-.0047;-4.3159,-.4707,-.0046;-3.3943,-1.437,.0055;6.7141,.0073,-.0185;-5.7702,-.9385,-.022;5.205,-.2759,.0284;7.4233,-1.1316,-.7844;6.9593,1.3445,-.7523;7.3357,.1058,1.3843;-6.4431,-.4239,-1.3038;-6.4725,-.4298,1.2461;-5.8153,-2.4697,-.0262;4.4953,-.4337,1.2248;4.4794,-.3892,-1.1697;2.4142,-.8025,.0305;3.1231,-.6898,1.2271;3.1127,-.6445,-1.1721;-4.0039,.8956,.0004;.9337,-1.0611,.0316;-1.6292,.1994,.0202;-2.5856,1.1837,.0113;-2.1267,-1.1387,.0179;8.5003,-.9416,-.8247;7.2649,-2.0925,-.2856;7.0586,-1.2168,-1.8109;8.0318,1.5587,-.7912;6.5851,1.3172,-1.7785;6.4652,2.1698,-.231;8.406,.31,1.2928;6.8906,.9159,1.969;7.2211,-.826,1.9452;-6.4929,.6622,-1.3375;-7.462,-.8165,-1.3427;-5.9055,-.7828,-2.1853;-7.4923,-.8214,1.259;-6.5216,.6562,1.284;-5.956,-.7938,2.1381;-5.3532,-2.8964,.8646;-5.3334,-2.8921,-.9087;-6.8682,-2.7599,-.0388;5.0024,-.36,2.1776;4.9877,-.2776,-2.1202;2.6015,-.8068,2.1716;2.5811,-.7264,-2.1147;.6242,-1.601,-.8626;.6258,-1.6044,.9242;-1.4614,-1.9895,.0259; 0.6004371 0.0646309 0.0611858 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= 1177 RedAO= T EigKep= 1.06D-06 NBF= 1177 NBsUse= 1172 1.00D-06 EigRej= 8.99D-07 NBFU= 1172 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= 1246 1246 1246 1246 1246 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.55691953965 -1782.62249715826 -0.065577618614 -1782.62241152304 0.000085635227 -1782.62283456255 -0.000423039517 -1782.62289964761 -0.000065085058 -1782.62290304831 -0.000003400703 -1782.62290347566 -0.000000427345 -1782.62290349131 -0.000000015651 -1782.62290349362 -0.000000002311 -1782.62290349365 -0.000000000025 -1782.62290349395 -0.000000000302 -1782.62290349374 0.000000000205 -1782.62290349 12 1.776354493477e+03 -8.702478500294e+03 2.885992926983e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412064680 LenY= 1410318318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.75491 0.75846 0.75955 0.76473 0.76551 0.77146 0.77495 0.77899 0.78122 0.78632 0.78943 0.79607 0.79619 0.80162 0.80300 0.80744 0.81006 0.81568 0.82145 0.82473 0.82970 0.83511 0.84583 0.84638 0.84914 0.85312 0.85725 0.85985 0.86072 0.86882 0.87356 0.87554 0.88054 0.88417 0.89351 0.89743 0.90876 0.91031 0.91405 0.91853 0.92725 0.93074 0.93659 0.93732 0.94957 0.95291 0.95736 0.96562 0.97013 0.97324 0.97538 0.98809 0.99100 0.99674 1.00474 1.00601 1.01257 1.01574 1.01966 1.02440 1.03319 1.03540 1.03629 1.03693 1.04658 1.04917 1.05660 1.05687 1.06264 1.06447 1.06954 1.07603 1.07780 1.08893 1.09190 1.09970 1.10166 1.10522 1.10601 1.11352 1.11733 1.12716 1.12897 1.12946 1.13100 1.13654 1.14074 1.15175 1.15486 1.16170 1.17019 1.17417 1.17611 1.17861 1.18235 1.18360 1.19181 1.19387 1.19729 1.19867 1.20195 1.20216 1.20796 1.21025 1.21292 1.21674 1.21880 1.22337 1.22736 1.23327 1.23512 1.23967 1.24432 1.25076 1.25361 1.25533 1.25762 1.26031 1.26542 1.27095 1.27576 1.28419 1.28629 1.29089 1.29325 1.29758 1.29807 1.30596 1.31137 1.31635 1.31807 1.32997 1.33272 1.33764 1.33916 1.34196 1.34608 1.35149 1.35500 1.35852 1.36143 1.36745 1.37129 1.37288 1.38350 1.38896 1.39350 1.39554 1.40179 1.40484 1.40964 1.41570 1.41898 1.42341 1.42526 1.42921 1.43308 1.43675 1.43941 1.44524 1.44622 1.45133 1.45705 1.45922 1.46784 1.47747 1.48056 1.48354 1.48514 1.49002 1.49662 1.49940 1.50321 1.50639 1.50961 1.51584 1.51684 1.52720 1.53079 1.53443 1.53834 1.54491 1.54883 1.55188 1.55964 1.56407 1.57023 1.57175 1.57338 1.57924 1.58589 1.59040 1.59105 1.59597 1.59864 1.60574 1.60952 1.61677 1.62271 1.62644 1.63417 1.64357 1.64925 1.65290 1.65774 1.66312 1.67101 1.68624 1.69127 1.70290 1.70448 1.72052 1.72581 1.72872 1.73419 1.74747 1.74771 1.75512 1.76005 1.76431 1.76685 1.77942 1.78140 1.79336 1.80360 1.80793 1.81371 1.81820 1.83022 1.83327 1.83966 1.84566 1.85671 1.86456 1.87279 1.87476 1.87893 1.89232 1.90466 1.90891 1.91494 1.92146 1.92652 1.93555 1.93864 1.95494 1.96477 1.96866 1.97369 1.98330 1.98904 2.00188 2.00561 2.01040 2.01715 2.02587 2.03088 2.04612 2.04700 2.06623 2.07035 2.07512 2.07872 2.08053 2.08517 2.09081 2.09396 2.09969 2.11267 2.11753 2.12357 2.13403 2.13580 2.14653 2.15097 2.15590 2.16499 2.17246 2.17775 2.17907 2.18997 2.19725 2.20133 2.20519 2.21263 2.21736 2.22472 2.23108 2.24024 2.24849 2.25875 2.26516 2.27615 2.28747 2.29018 2.31174 2.32343 2.32952 2.33317 2.34660 2.35299 2.35906 2.37102 2.37239 2.38488 2.39690 2.40192 2.40760 2.41132 2.41702 2.46051 2.47728 2.48883 2.49142 2.49476 2.49932 2.50727 2.52246 2.54127 2.54571 2.55374 2.55997 2.56510 2.57216 2.58478 2.58979 2.59557 2.66559 2.67444 2.68742 2.69037 2.70496 2.72247 2.73670 2.74452 2.75943 2.76440 2.78465 2.78992 2.79303 2.79904 2.80566 2.81381 2.82438 2.82884 2.83215 2.83815 2.84301 2.84652 2.85655 2.87117 2.87420 2.87774 2.87952 2.88486 2.89207 2.89399 2.89665 2.90143 2.90353 2.91107 2.91791 2.92122 2.92589 2.93258 2.93794 2.94083 2.95086 2.95426 2.96158 2.96677 2.96815 2.97837 2.98447 2.99034 2.99102 2.99705 3.00487 3.00528 3.01650 3.01987 3.02723 3.04354 3.04798 3.05265 3.06049 3.06415 3.06896 3.09232 3.09604 3.10552 3.10791 3.11248 3.12165 3.12779 3.13229 3.14396 3.14754 3.15391 3.15621 3.15893 3.16337 3.16853 3.17996 3.18297 3.18533 3.18741 3.20964 3.22341 3.23305 3.23916 3.24540 3.25296 3.25559 3.26169 3.26683 3.27528 3.27935 3.28099 3.28191 3.28626 3.28796 3.28965 3.29388 3.29701 3.30583 3.31598 3.31689 3.32642 3.34008 3.34324 3.34667 3.36104 3.36487 3.37511 3.38363 3.38621 3.39182 3.39989 3.41332 3.41671 3.42203 3.42681 3.43874 3.44196 3.46066 3.46827 3.47258 3.47663 3.48007 3.48392 3.49809 3.50503 3.50960 3.52634 3.53453 3.53697 3.54429 3.56084 3.56398 3.57298 3.58447 3.58613 3.59789 3.60481 3.61469 3.63315 3.63933 3.64967 3.65285 3.65957 3.67282 3.68099 3.68310 3.68991 3.71585 3.72672 3.73640 3.75091 3.76227 3.77456 3.77853 3.80176 3.80222 3.82053 3.82440 3.82752 3.83786 3.84838 3.86354 3.86568 3.86709 3.87186 3.90073 3.90395 3.90505 3.90863 3.93284 3.93745 3.94002 3.94293 3.95099 3.96496 3.97168 3.97835 3.99061 3.99148 3.99551 4.01104 4.04375 4.04890 4.05352 4.05438 4.07583 4.08913 4.09965 4.10190 4.13096 4.13352 4.13959 4.16117 4.16502 4.19400 4.20837 4.20995 4.22248 4.23929 4.24939 4.26156 4.27145 4.27486 4.28013 4.29685 4.30466 4.31915 4.32414 4.32740 4.33684 4.34345 4.34644 4.35866 4.36049 4.36187 4.36691 4.36988 4.37139 4.37717 4.38443 4.38823 4.39754 4.39791 4.41219 4.41795 4.42410 4.42602 4.43064 4.44052 4.44187 4.45042 4.46564 4.46815 4.48558 4.48692 4.50049 4.50481 4.51535 4.51817 4.52513 4.52841 4.54267 4.55319 4.56109 4.56176 4.57248 4.58634 4.58643 4.58944 4.60241 4.60843 4.62188 4.62368 4.62718 4.63035 4.64418 4.65558 4.66244 4.67407 4.67489 4.69084 4.69583 4.71324 4.71944 4.72848 4.73254 4.73609 4.75658 4.76601 4.77858 4.78828 4.79147 4.79214 4.80709 4.81103 4.82545 4.83505 4.84711 4.86511 4.88253 4.88849 4.90830 4.91952 4.92969 4.96719 4.97015 4.99766 5.00724 5.02844 5.04540 5.11700 5.12123 5.14045 5.14104 5.15562 5.16132 5.21301 5.24387 5.26403 5.26475 5.31532 5.32760 5.34799 5.37860 5.41740 5.43019 5.43745 5.47012 5.47537 5.48438 5.49139 5.51503 5.56120 5.56238 5.58454 5.58897 5.68932 5.71658 5.74215 5.75397 5.76972 5.80367 5.80654 5.82264 5.82571 5.83612 5.84187 5.84779 5.85302 5.86334 5.88337 5.88438 5.89615 5.90033 5.90095 5.94022 5.95100 5.96495 5.98908 6.05961 6.05967 6.10618 6.19342 6.26531 6.60100 6.72829 6.88629 7.01949 7.09286 7.10179 7.14523 7.15923 7.16759 7.18985 7.19510 7.21402 7.21506 7.22265 7.26191 7.26543 7.27256 7.27653 7.28437 7.28665 7.29849 7.30512 7.31287 7.32783 7.33475 7.33550 7.34669 7.35638 7.36201 7.36407 7.38661 7.39612 7.44386 7.45458 7.45805 7.47091 7.48301 7.50103 7.51904 7.53381 7.54598 7.55816 7.57708 7.60093 7.60534 7.62647 7.63061 7.64599 7.64806 7.67565 7.68012 7.70120 7.72053 7.75991 7.76339 7.78978 7.80469 7.82645 7.83026 7.84548 7.87364 7.88427 7.89201 7.90593 7.92490 7.95104 7.97065 7.97501 7.97607 7.99612 8.01046 8.01198 8.01402 8.03616 8.06612 8.09415 8.13438 8.15045 8.19732 8.27461 8.28991 8.30639 8.32732 8.33404 8.34950 8.35114 8.37763 8.40333 8.42804 8.44558 8.48438 8.62067 8.64063 8.67229 8.70080 8.71087 8.71876 8.75625 8.93977 9.39270 10.07414 10.19382 10.44314 10.50048 10.51762 10.85110 10.86558 10.99895 11.09703 11.49268 11.92305 14.45037 14.49057 14.66840 14.83419 15.09714 17.51877 17.98109 18.12934 24.05267 24.26308 24.29651 24.34012 24.39548 24.39745 24.40710 24.44529 24.44905 24.51718 24.52764 24.94685 24.99517 25.11960 25.16638 25.34466 25.42688 25.51305 25.77943 26.08158 27.20410 28.34511 36.10533 36.29614 50.45295 189.79190 216.08693 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 Cl S O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.465099 -0.410550 -0.904639 -0.108833 -0.589274 -0.108501 -0.649026 0.766221 -0.454153 -0.448648 -0.529209 -0.235656 -0.234272 -0.204399 -0.476175 -0.498456 0.911866 -0.505838 -0.669814 0.405013 -0.087434 0.684155 0.925002 -0.310191 0.155964 0.153012 0.163187 0.156101 0.164471 0.152809 0.153320 0.164804 0.163863 0.182000 0.173100 0.163717 0.173071 0.181968 0.163584 0.174673 0.174531 0.173061 0.154613 0.153869 0.149979 0.153044 0.199464 0.195648 0.204057 -0.00000 4.8934 -7.2100 -0.0881 8.7142 -150.5190 -172.3369 -154.4943 24.9599 -0.3151 -0.1956 8.5978 -13.2202 4.6224 24.9599 -0.3151 -0.1956 67.5461 -5.6344 -1.5092 17.0678 -117.8284 -3.8821 1.2165 -3.7014 2.0529 -1.3000 -19916.5126 -1854.9989 -773.3728 813.6325 -14.1362 78.6391 0.3814 -10.0192 -1.4509 -4150.1144 -3631.2127 -443.0151 -6.0866 13.3431 -9.7310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 ALCAMI 2024-09-05T00:00:00.000 0 Single Point Pyridaben CONF191water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1782.6229035 RMSD=2.838e-09 Dipole=1.5689918,1.2894355,-2.7622216 Quadrupole=10.6120996,0.4896855,-11.1017851,-6.7226811,14.5965367,6.5400534 PG=C01 [X(C19H25Cl1N2O1S1)] 0 -1.7195033242 -1.2751065296 2.7770847032 0 0.2251498606 -0.2634850808 0.458079143 0 -4.5597423072 -0.878711783 2.1232939925 0 -4.2736491052 0.0869456845 0.0406778902 0 -3.4759563784 0.5145179193 -0.9411515111 0 6.7307653305 0.2362715431 -0.835911582 0 -5.773087655 0.2557637221 -0.1991844101 0 5.1979331764 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