Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Pyridaben CONF31 water EM64L-G16RevC.01 5-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:-1.6027,-2.7993,1.9791;-.2603,-3.2977,-.9574;-2.5729,-.0989,2.2809;-1.9855,.6828,.2057;-1.5071,.4689,-1.0104;2.918,2.4599,-.9374;-2.3914,2.1031,.5006;2.576,1.0039,-.6461;4.4273,2.5907,-1.1705;2.1671,2.9099,-2.1972;2.5204,3.3886,.2083;-2.1018,2.9779,-.7153;-1.5633,2.6395,1.6691;-3.8911,2.1663,.7862;2.7919,.0293,-1.6271;2.0386,.5789,.5645;1.8666,-1.7013,-.2232;2.4402,-1.2928,-1.4261;1.6906,-.7514,.7736;-2.0924,-.2946,1.1731;1.3384,-3.0867,-.0526;-1.0357,-1.8003,-.4514;-1.5657,-1.5928,.7756;-1.0608,-.6939,-1.3399;4.9909,2.2954,-.2836;4.7669,1.9731,-2.0032;4.6887,3.6256,-1.4009;1.0866,2.818,-2.0667;2.3885,3.9564,-2.4158;2.4475,2.3275,-3.0755;3.0464,3.1534,1.1351;2.7682,4.4187,-.0524;1.4476,3.3527,.4102;-2.6685,2.6806,-1.5959;-1.0437,3.0015,-.975;-2.3998,3.9944,-.4584;-.4956,2.5542,1.4591;-1.7708,2.1449,2.6134;-1.7892,3.6983,1.7973;-4.464,1.7755,-.0556;-4.1773,3.2095,.9222;-4.1833,1.6278,1.6832;3.2317,.3063,-2.5775;1.8625,1.2825,1.3667;2.5945,-2.0135,-2.2206;1.2576,-1.0424,1.7236;1.9909,-3.8401,-.4953;1.1876,-3.3401,.9955;-.6788,-.7914,-2.3465; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476381/Gau-2873957.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476381/" 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 CONF31 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 1.7045 1.8491 1.7605 1.2233 1.3242 1.5063 1.3793 1.2884 1.5238 1.5328 1.534 1.5275 1.5256 1.5293 1.5279 1.3996 1.391 1.0916 1.0909 1.092 1.0922 1.0918 1.0906 1.0913 1.0911 1.0922 1.0885 1.0898 1.09 1.0915 1.086 1.0901 1.0907 1.0902 1.0863 1.3827 1.0832 1.3909 1.0815 1.3939 1.3881 1.4924 1.0838 1.0838 1.4563 1.0905 1.0888 1.3526 1.4192 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98.2299 115.4317 123.8914 120.6617 120.3844 109.3653 109.1128 112.2806 109.3945 108.5724 108.0721 109.4786 109.5346 109.8823 107.7598 108.152 111.9746 119.7871 123.0264 117.1844 111.2093 111.9779 110.4034 107.8352 107.7121 107.5221 111.1913 110.2643 112.2632 107.7724 107.7935 107.3655 112.3629 109.6133 111.9813 107.2756 108.0234 107.3518 112.9141 112.7457 107.1588 108.5769 107.6385 107.542 110.8147 113.6515 108.5594 108.5713 107.5311 107.4876 110.8887 108.6974 113.4402 107.5327 108.562 107.5031 121.6432 119.9692 118.3818 121.3156 120.6452 118.0299 118.1171 121.0882 120.5506 120.691 119.5353 119.7623 120.9851 119.2481 119.7555 123.5186 122.1312 114.3455 110.853 103.8725 108.9488 112.5285 112.0301 108.2353 124.319 119.4045 116.1883 115.4949 122.709 121.744 123.3435 116.2312 120.4172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -45.1941 -166.2847 78.528 -75.5953 100.854 176.0603 -2.5267 -1.5436 -119.4999 117.0968 177.0928 59.1365 -64.2668 -177.6937 3.0773 3.7899 -175.4391 -0.5548 -179.5233 -63.6172 116.9197 56.0076 -123.4556 175.7952 -3.6679 -61.6278 59.0954 178.8653 178.9211 -60.3557 59.4142 61.1958 -178.0809 -58.3111 59.7608 179.2405 -61.0943 179.3675 -61.1528 58.5124 -62.5941 56.8856 176.5509 61.7967 -179.0268 -59.997 -59.2478 59.9287 178.9585 -177.8115 -58.6349 60.3949 62.1683 -61.3535 -179.4848 -178.7726 57.7056 -60.4257 -57.5404 178.9379 60.8066 55.9092 -66.6697 173.786 -63.1141 174.307 54.7626 178.0699 55.491 -64.0533 -57.7623 -175.7684 64.7064 61.692 -56.314 -175.8393 -179.7242 62.2697 -57.2555 -177.0606 2.0454 2.4333 -178.4606 177.4326 -1.4321 -2.0436 179.0917 -0.6596 178.1055 -179.7793 -1.0143 -0.1158 -178.8897 178.7777 0.0038 -1.5478 179.6899 172.8057 -5.9565 1.9318 -179.3005 -172.4534 6.3143 -74.2777 41.5567 163.7851 99.9391 -144.2266 -21.9981 -2.5414 -179.9851 176.6996 -0.7442 -2.5861 174.6716 -179.139 -1.8813 -174.0586 4.8684 2.6737 -178.3993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2553.6571930302 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= 1.39D-06 NBF= 694 NBsUse= 691 1.00D-06 EigRej= 9.71D-07 NBFU= 691 Berny optimization. local minimum Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00307 0.00326 0.00340 0.00374 0.00409 0.00490 0.00687 0.00945 0.01138 0.01507 0.01570 0.01640 0.01769 0.01876 0.02001 0.02104 0.02199 0.02205 0.02220 0.02262 0.02278 0.02305 0.02634 0.02682 0.03726 0.04426 0.04786 0.05161 0.05269 0.05311 0.05393 0.05415 0.05422 0.05457 0.05509 0.05585 0.05621 0.05696 0.05774 0.05799 0.05896 0.05955 0.06017 0.06357 0.06754 0.07310 0.08947 0.11647 0.13906 0.14730 0.14900 0.15374 0.15747 0.15803 0.15855 0.15918 0.15943 0.15976 0.15990 0.15995 0.15998 0.16000 0.16000 0.16004 0.16005 0.16009 0.16016 0.16017 0.16021 0.16049 0.16092 0.16099 0.16162 0.16230 0.16797 0.18933 0.20304 0.22073 0.22810 0.23089 0.23315 0.24120 0.24511 0.24961 0.25255 0.25691 0.26954 0.27983 0.28025 0.29114 0.29319 0.29434 0.29517 0.29687 0.30112 0.31092 0.31671 0.33178 0.33624 0.33927 0.34555 0.34586 0.34620 0.34639 0.34649 0.34671 0.34690 0.34736 0.34742 0.34763 0.34774 0.34796 0.34819 0.34828 0.34938 0.35016 0.35086 0.35272 0.35538 0.35595 0.35691 0.35725 0.35833 0.35879 0.35975 0.36112 0.39368 0.42622 0.42986 0.44250 0.46246 0.47036 0.47487 0.48725 0.51311 0.52969 0.59622 0.67689 0.92343 1.31319 -1.85966112e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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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1.89270 1.91097 1.88955 1.90692 1.89755 1.89629 1.96217 2.09150 2.14650 2.04508 1.93384 1.95306 1.91885 1.88772 1.88738 1.88093 1.93362 1.92169 1.94646 1.88826 1.88725 1.88477 1.94824 1.90835 1.95389 1.88143 1.89030 1.87897 1.95555 1.95728 1.86863 1.89925 1.89047 1.89030 1.92268 1.96115 1.89573 1.90104 1.88980 1.89192 1.92594 1.89216 1.96235 1.88786 1.90237 1.89142 2.12333 2.09023 2.06958 2.11735 2.10391 2.06185 2.06069 2.11521 2.10426 2.10712 2.08975 2.08613 2.11275 2.08135 2.08902 2.13878 2.14720 1.99710 1.95548 1.78478 1.88921 1.96422 1.95573 1.90569 2.18995 2.06215 2.02811 2.01695 2.14046 2.12501 2.16286 2.02164 2.09837 -0.68680 -2.79419 1.47838 -1.16462 1.89081 3.06001 -0.04244 0.01747 -2.04868 2.09233 3.12142 1.05527 -1.08691 -3.11860 0.03829 0.06391 -3.06238 -0.00578 -3.12030 -0.98693 2.17020 1.09925 -2.02680 -3.08677 0.07037 -1.05069 1.05766 -3.13600 -3.13253 -1.02418 1.06536 1.09342 -3.08142 -0.99189 1.05640 -3.13870 -1.04672 -3.13669 -1.04862 1.04336 -1.08265 1.00543 3.09740 1.05321 3.13336 -1.06920 -1.06169 1.01847 3.09909 -3.12837 -1.04821 1.03241 1.07783 -1.06404 -3.13509 3.13900 0.99713 -1.07392 -1.00359 3.13773 1.06668 0.99023 -1.13283 3.05738 -1.08444 3.07568 0.98271 3.09843 0.97537 -1.11760 -1.01356 -3.07812 1.11436 1.07039 -0.99416 -3.08488 -3.11176 1.10687 -0.98384 -3.11688 0.01379 0.01006 3.14073 3.11673 -0.01212 -0.00971 -3.13856 -0.00232 3.11883 -3.13311 -0.01197 0.00168 -3.12738 3.13082 0.00177 -0.00596 -3.12715 3.05258 -0.06860 0.00629 3.13529 -3.05280 0.07620 -1.25407 0.74587 2.90156 1.80242 -2.48083 -0.32514 -0.01326 -3.11362 3.11295 0.01258 -0.09449 3.00293 3.13176 -0.05400 -3.01056 0.10283 0.05285 -3.11694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001694 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.156942e-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 1.7365 1.8858 1.7823 1.2356 1.3386 1.5287 1.3969 1.3015 1.5356 1.5445 1.5451 1.5379 1.5318 1.5365 1.5358 1.4071 1.3979 1.0942 1.0925 1.0944 1.0934 1.0946 1.0929 1.0938 1.0935 1.0929 1.0905 1.0901 1.0923 1.0921 1.088 1.0924 1.0931 1.0925 1.0875 1.3886 1.0837 1.3967 1.0818 1.4009 1.3951 1.4979 1.0852 1.0847 1.4595 1.0911 1.0883 1.3651 1.4233 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 99.2543 115.6178 123.9431 120.4008 119.6401 109.652 108.8816 112.3755 109.2893 108.1498 108.4447 109.4936 108.2618 109.2609 108.7202 108.6469 112.4238 119.8343 122.9862 117.1738 110.801 111.903 109.9414 108.1588 108.1391 107.7687 110.7881 110.1054 111.5229 108.1897 108.1313 107.9899 111.6249 109.34 111.9514 107.7982 108.3064 107.6558 112.0442 112.1446 107.0645 108.8195 108.3162 108.3062 110.1593 112.3646 108.6182 108.9223 108.2788 108.3994 110.3485 108.4122 112.4357 108.1659 108.9973 108.3705 121.6583 119.7612 118.5776 121.3153 120.5456 118.1352 118.0682 121.1936 120.565 120.7289 119.7337 119.5271 121.052 119.2516 119.6926 122.5429 123.0249 114.4259 112.0432 102.2615 108.2445 112.5392 112.0549 109.1866 125.4758 118.1506 116.203 115.5625 122.6398 121.7531 123.9226 115.8316 120.2277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -39.3558 -160.0994 84.7017 -66.7268 108.3304 175.3181 -2.4327 1.019 -117.3619 119.8995 178.8556 60.4747 -62.2639 -178.6961 2.1915 3.6554 -175.457 -0.3308 -178.7793 -56.5294 124.3683 62.9991 -116.1032 -176.8415 4.0561 -60.1998 60.6009 -179.6786 -179.478 -58.6772 61.0432 62.6507 -176.5485 -56.8281 60.5237 -179.8373 -59.9757 -179.7225 -60.0835 59.7781 -62.0362 57.6028 177.4644 60.3407 179.5245 -61.2649 -60.8363 58.3475 177.5581 -179.2473 -60.0635 59.1471 61.7553 -60.9649 -179.6274 179.8507 57.1305 -61.532 -57.5045 179.7753 61.1128 56.7494 -64.8917 175.1895 -62.1224 176.2366 56.3177 177.5431 55.902 -64.0168 -58.0584 -176.3476 63.8629 61.3471 -56.9421 -176.7316 -178.276 63.4348 -56.3547 -178.5805 0.7936 0.5731 179.9472 178.5725 -0.6974 -0.5522 -179.8221 -0.1324 178.6961 -179.5136 -0.6851 0.0937 -179.1894 179.3807 0.0976 -0.3403 -179.1712 174.9028 -3.9281 0.3602 179.6402 -174.914 4.3659 -71.8665 42.7229 166.2311 103.2584 -142.1522 -18.644 -0.7498 -178.3795 178.3578 0.7281 -5.4198 172.0408 179.4373 -3.1021 -172.4825 5.9012 3.0322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0669953425 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:-1.6027,-2.7993,1.9791;-.2603,-3.2977,-.9574;-2.5729,-.0989,2.2809;-1.9855,.6828,.2057;-1.5071,.4689,-1.0104;2.918,2.4599,-.9374;-2.3914,2.1031,.5006;2.576,1.0039,-.6461;4.4273,2.5907,-1.1705;2.1671,2.9099,-2.1971;2.5204,3.3886,.2083;-2.1018,2.9779,-.7153;-1.5633,2.6395,1.6691;-3.8911,2.1663,.7862;2.7919,.0293,-1.6271;2.0386,.5789,.5645;1.8666,-1.7013,-.2232;2.4402,-1.2928,-1.4261;1.6906,-.7514,.7736;-2.0924,-.2946,1.1731;1.3384,-3.0867,-.0526;-1.0357,-1.8003,-.4514;-1.5657,-1.5928,.7756;-1.0608,-.6939,-1.3399;4.9909,2.2954,-.2836;4.7669,1.9731,-2.0032;4.6887,3.6256,-1.4009;1.0866,2.8179,-2.0667;2.3885,3.9564,-2.4158;2.4475,2.3275,-3.0755;3.0464,3.1534,1.1351;2.7682,4.4187,-.0524;1.4476,3.3527,.4102;-2.6685,2.6806,-1.5959;-1.0437,3.0015,-.975;-2.3998,3.9944,-.4584;-.4956,2.5542,1.4591;-1.7708,2.1449,2.6134;-1.7892,3.6983,1.7973;-4.464,1.7755,-.0556;-4.1773,3.2095,.9222;-4.1833,1.6278,1.6832;3.2317,.3063,-2.5775;1.8625,1.2825,1.3667;2.5946,-2.0135,-2.2206;1.2576,-1.0424,1.7236;1.9909,-3.8401,-.4953;1.1876,-3.3401,.9955;-.6788,-.7914,-2.3465; 0.000000 3.266984 0.000000 2.885230 5.105625 0.000000 3.926359 4.491545 2.294028 0.000000 4.430259 3.968018 3.505866 1.324214 0.000000 7.523422 6.576664 6.859705 5.339409 4.852955 0.000000 5.180871 5.986371 2.837480 1.506311 2.394930 5.512279 0.000000 6.230338 5.161899 6.024547 4.651472 4.134119 1.523790 5.215244 0.000000 8.679485 7.529474 8.255325 6.830730 6.304411 1.532835 7.037482 2.494097 0.000000 8.015426 6.779677 7.181499 5.289418 4.568015 1.534035 5.358081 2.491176 2.502903 0.000000 7.643666 7.334726 6.511570 5.255919 5.121612 1.527484 5.085679 2.533791 2.484806 2.477955 0.000000 6.394086 6.544700 4.320401 2.475708 2.595293 5.051352 1.525630 5.077759 6.556457 4.519311 4.731475 0.000000 5.447774 6.621696 2.982052 2.479557 3.448763 5.187295 1.529283 5.016902 6.629754 5.379272 4.401333 2.467707 0.000000 5.596159 6.788110 3.017133 2.483720 3.433935 7.029961 1.527898 6.725021 8.555984 6.793711 6.552488 2.472735 2.534140 0.000000 6.349650 4.564363 6.638609 5.158548 4.365292 2.529790 5.974580 1.399615 3.073124 3.002270 3.837694 5.785745 6.053641 7.419827 0.000000 5.164544 4.757014 4.967111 4.041442 3.881329 2.562656 4.685382 1.390983 3.572611 3.616164 2.872882 4.953416 4.294225 6.142524 2.381724 0.000000 4.253395 2.758833 5.343015 4.550499 4.088029 4.351073 5.755754 2.828487 5.086910 5.025003 5.149884 6.155146 5.847049 7.009179 2.412944 2.418561 0.000000 5.496317 3.395889 6.348120 5.113971 4.342563 3.814445 6.211996 2.429286 4.369851 4.281568 4.959145 6.274848 6.408658 7.546154 1.382719 2.761638 1.393885 0.000000 4.061144 3.645011 4.568990 3.986669 3.859742 3.840157 4.988593 2.424980 4.736998 4.738966 4.260034 5.523332 4.784180 6.298318 2.754247 1.390888 1.388136 2.386122 0.000000 2.676358 4.112707 1.223314 1.379324 2.386019 6.094693 2.508110 5.175828 7.504939 6.306375 5.981169 3.778246 3.022377 3.072647 5.639379 4.265975 4.427417 5.319420 3.831358 0.000000 3.586154 1.849079 5.447131 5.032390 4.653761 5.834680 6.415025 4.314734 6.559312 6.422281 6.587506 7.003870 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4.994423 4.524913 4.790738 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:3.2574,-.8609,-1.5618;2.3663,-2.5221,1.1941;2.1136,1.8373,-1.5747;1.0998,1.7687,.4996;.8377,1.1383,1.6509;-3.7543,-.189,-.2798;.4529,3.1442,.337;-2.4705,-1.0316,-.2797;-4.984,-1.1159,-.1597;-3.7207,.7736,.9284;-3.9068,.6454,-1.5625;-.3492,3.484,1.5969;-.5094,3.0854,-.8594;1.5512,4.2021,.1539;-2.2073,-1.9062,.7906;-1.5161,-.9646,-1.2989;-.09,-2.5825,-.1781;-1.0449,-2.664,.8437;-.3459,-1.7256,-1.2489;1.8682,1.2226,-.5313;1.217,-3.3074,-.0781;2.0226,-.8038,.8689;2.3364,-.1368,-.2801;1.2725,-.0747,1.8341;-5.0268,-1.8154,-.9999;-4.9682,-1.696,.7659;-5.9021,-.5204,-.165;-2.8605,1.4456,.8654;-4.6297,1.383,.9494;-3.658,.2285,1.8737;-3.9497,.0116,-2.453;-4.8376,1.2172,-1.5141;-3.0867,1.3571,-1.6869;.2839,3.5371,2.4833;-1.1504,2.7678,1.7795;-.7977,4.4669,1.436;-1.247,2.2939,-.7104;.0093,2.9118,-1.7998;-1.0388,4.0384,-.9284;2.2328,4.1941,1.0084;1.0781,5.1856,.1048;2.1245,4.0516,-.7578;-2.9186,-1.9905,1.6039;-1.6618,-.308,-2.1462;-.8637,-3.3128,1.6945;.3782,-1.6377,-2.0516;1.1041,-4.322,.3067;1.7386,-3.3428,-1.0325;1.0079,-.533,2.7782; 0.2470954 0.1991342 0.1382138 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= 715 714 714 715 715 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= 1.23D-06 NBF= 694 NBsUse= 692 1.00D-06 EigRej= 6.18D-07 NBFU= 692 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= 711 708 710 710 711 MxSgAt= 49 MxSgA2= 49. 1 -2.15656130e+00 -5.59150029e-02 8.47434630e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 -0.000874239 -0.010858483 0.011772245 -0.001885336 -0.011254038 -0.009376204 -0.008300103 0.007009503 0.016292940 -0.001721197 0.004350900 0.002647631 0.000617093 0.010585883 -0.011107411 -0.000366109 0.000383963 0.000606190 -0.001444491 0.006639541 0.000181266 0.000021538 0.000509487 0.000077567 0.005603918 0.000753133 -0.001333469 -0.002774340 0.002087372 -0.004962083 -0.001714122 0.003830831 0.003833246 0.001277299 0.004703827 -0.004233488 0.003661800 0.001759842 0.004636898 -0.005637786 -0.000078489 0.001668900 0.002247667 0.000156496 -0.004899914 -0.001062346 0.002715905 0.004850170 0.001740895 -0.002748097 0.001091004 0.001587282 -0.002350219 -0.003533367 -0.001206747 -0.000249443 0.004918249 0.004329109 -0.009332243 -0.005390779 0.006404684 -0.002716634 0.004279001 -0.001838803 0.001532402 -0.005445107 -0.001556691 0.006457075 0.000068618 0.003356522 -0.009181531 -0.005070720 0.000402494 -0.000845243 0.001782656 -0.000093781 -0.001064958 -0.001195890 -0.000009913 0.001970712 -0.000352554 -0.001351735 -0.000439531 0.000796553 0.000619324 0.001902844 0.000027622 0.000679781 -0.001032517 -0.000757533 0.000997653 -0.000904284 0.001018744 0.000621361 0.001566850 -0.000781242 -0.001098990 -0.000517097 -0.000163600 -0.000703625 -0.001464353 -0.000540312 0.000916692 -0.001185870 0.000331508 -0.000649747 0.001453523 0.000799002 0.000928219 -0.000949012 -0.000885870 -0.001146112 -0.002321334 0.000421956 -0.000745341 0.001492259 -0.000291221 -0.000115421 -0.001179600 -0.001765258 0.000221487 0.001778234 0.000092106 0.001318934 -0.001946247 0.001390093 0.000091518 0.000491308 -0.000333788 -0.000230537 0.000258449 0.000018025 -0.000252660 -0.001045464 -0.000606347 -0.000736578 -0.000410956 0.000571126 -0.000009568 -0.000443966 -0.001178045 -0.000734484 0.000297601 0.000677889 0.000615532 -0.000168330 -0.000647005 0.016292940 0.003669046 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1782.55319267255 -1782.55319886091 -0.000006188362 -1782.55319885359 0.000000007317 -1782.55319895919 -0.000000105600 -1782.55319896474 -0.000000005550 -1782.55319896559 -0.000000000842 -1782.55319896582 -0.000000000229 -1782.55319896574 0.000000000077 -1782.55319896573 0.000000000010 -1782.55319896580 -0.000000000068 -1782.55319896579 0.000000000007 -1782.55319897 11 1.776683882526e+03 -9.281401650625e+03 3.175218369808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323575936 LenY= 11323059694 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) PT166925.400S Fri Sep 6 02:39:27 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 0.162373 -0.052668 -0.368878 0.379688 0.141604 0.657787 -0.128666 0.502855 -0.660375 -0.636364 -0.668642 -0.523879 -0.443006 -0.470223 -0.362487 -0.511786 0.903652 -0.712027 -0.265212 -1.190247 -0.894268 1.134202 0.725596 -0.978182 0.152217 0.155801 0.152929 0.149805 0.153661 0.154318 0.155353 0.158530 0.150836 0.170261 0.168907 0.175534 0.162335 0.173672 0.170615 0.165897 0.172093 0.175142 0.158641 0.151697 0.155173 0.159362 0.254372 0.246986 0.215015 -0.00000 -101.57336 -88.86228 -19.10699 -14.41383 -14.37293 -10.30186 -10.26478 -10.24215 -10.23221 -10.22686 -10.20935 -10.18496 -10.18447 -10.18058 -10.17336 -10.17334 -10.17038 -10.16965 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2.25984 2.26579 2.27218 2.30160 2.31415 2.33263 2.33776 2.34809 2.35223 2.37656 2.39208 2.40044 2.43003 2.43860 2.44331 2.45246 2.45664 2.46207 2.47367 2.48516 2.49483 2.50852 2.50955 2.51813 2.52782 2.53456 2.54490 2.54834 2.55081 2.55493 2.56062 2.56262 2.56869 2.57106 2.57882 2.58354 2.59737 2.60319 2.61108 2.61614 2.62581 2.63062 2.63599 2.64927 2.66425 2.67007 2.68030 2.68642 2.69336 2.69504 2.71020 2.72570 2.73547 2.74581 2.75851 2.76444 2.77065 2.78012 2.79015 2.79261 2.80009 2.80937 2.81479 2.81639 2.83486 2.83804 2.83961 2.85715 2.87185 2.87777 2.88691 2.89513 2.90522 2.91165 2.92421 2.93874 2.94417 2.95573 2.96293 2.98038 2.98829 2.99318 3.00845 3.01434 3.03579 3.05168 3.06484 3.07900 3.10352 3.11647 3.12529 3.13338 3.16599 3.18781 3.19223 3.21002 3.21678 3.22112 3.23528 3.25302 3.26962 3.28999 3.30581 3.31991 3.34433 3.36505 3.42148 3.43403 3.48181 3.48912 3.54910 3.56650 3.57670 3.64258 3.66167 3.72392 3.74872 3.78408 3.78625 3.79124 3.79355 3.80040 3.81198 3.81808 3.82592 3.83445 3.83835 3.84214 3.85710 3.86613 3.87476 3.87956 3.91230 3.92828 4.02357 4.03310 4.05241 4.17557 4.18071 4.19856 4.26132 4.28189 4.29197 4.30781 4.31140 4.35046 4.45747 4.61427 4.85991 4.89017 5.12502 5.27038 5.51479 5.81907 7.99088 9.83872 17.40727 17.48438 17.54913 23.61044 23.66102 23.77586 23.83067 23.87262 23.88384 23.97807 23.98284 23.98725 23.99334 24.00343 24.00545 24.01861 24.02332 24.04130 24.06453 24.08183 24.11587 24.19460 26.00533 26.26139 26.83975 35.51629 35.60350 50.04601 189.17374 215.84245 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 -0.014608 -0.057028 -0.371201 0.406870 0.101142 0.580281 -0.077357 0.595216 -0.623708 -0.666036 -0.684069 -0.531968 -0.466990 -0.481276 -0.440799 -0.436704 0.874926 -0.655905 -0.273362 -1.410932 -0.870142 1.333162 0.866406 -0.972477 0.154499 0.154750 0.153864 0.145961 0.153663 0.155171 0.155001 0.159923 0.146916 0.170899 0.165333 0.177153 0.164135 0.175985 0.169249 0.166432 0.170302 0.177728 0.159356 0.159981 0.158654 0.156735 0.255529 0.249896 0.219445 -0.00000 -1.85534847e+00 -3.15419001e-01 1.26630958e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7158 -0.8017 3.2186 5.7655 -167.6416 -148.5676 -164.7516 -7.3670 5.5418 4.5396 -7.3213 11.7526 -4.4313 -7.3670 5.5418 4.5396 -41.6789 18.8858 4.5600 5.2318 8.2987 18.4655 -8.5144 -18.3494 16.2837 31.4874 -5854.5342 -4202.3420 -1430.8289 -31.1950 -15.4035 -105.3531 11.1418 -15.8429 12.5870 -1793.6947 -1231.4719 -1026.4691 44.6500 -20.0964 -16.9611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1782.553199 1.213E-9 3.984E-6 -1.4545932,7.8828477,-6.4282545,-5.9624136,5.1949222,1.2064887 C01 [X(C19H25Cl1N2O1S1)] 1.1640971 0.9160153 -1.7178885 -0.000000104 0.000002085 -0.000001869 -0.000007362 0.000001991 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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:-1.2399,-2.5905,2.1886;-.2901,-3.4126,-.905;-2.1901,.18,2.2916;-2.0043,.6693,.0419;-1.7268,.3001,-1.2144;2.9129,2.4841,-.6858;-2.4006,2.134,.2281;2.5571,1.0039,-.4844;4.3519,2.6025,-1.2344;1.9267,3.1016,-1.7025;2.831,3.2891,.622;-2.4052,2.8391,-1.1317;-1.3522,2.8058,1.1284;-3.8149,2.2045,.8226;2.646,.1091,-1.5667;2.1222,.4853,.7387;1.8618,-1.7387,-.2067;2.3058,-1.2307,-1.4344;1.7796,-.8619,.8754;-1.9047,-.1818,1.1451;1.3852,-3.153,-.079;-1.0789,-1.8835,-.4401;-1.4175,-1.5214,.8318;-1.2927,-.9039,-1.4504;5.0711,2.1635,-.5364;4.4631,2.1006,-2.1984;4.6125,3.6561,-1.3743;.8988,3.0351,-1.3356;2.1644,4.1578,-1.8634;1.9765,2.5934,-2.6688;3.5214,2.9024,1.3772;3.1011,4.33,.424;1.8226,3.2826,1.0432;-3.1318,2.4016,-1.8172;-1.4232,2.8259,-1.6047;-2.6857,3.8795,-.9523;-.3567,2.6964,.693;-1.3446,2.3921,2.1347;-1.5817,3.8717,1.1955;-4.5271,1.6913,.1712;-4.1094,3.2545,.8889;-3.8689,1.77,1.818;2.9776,.4666,-2.5345;2.0311,1.1253,1.6061;2.3659,-1.8888,-2.2952;1.4335,-1.2259,1.8368;2.0204,-3.8585,-.6166;1.3045,-3.4647,.9605;-1.0683,-1.1301,-2.4848; Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Pyridaben CONF31 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:-1.2399,-2.5905,2.1886;-.2901,-3.4126,-.905;-2.1901,.18,2.2916;-2.0043,.6693,.0419;-1.7268,.3001,-1.2144;2.9129,2.4841,-.6858;-2.4006,2.134,.2281;2.5571,1.0039,-.4844;4.3519,2.6025,-1.2344;1.9267,3.1016,-1.7025;2.831,3.2891,.622;-2.4052,2.8391,-1.1317;-1.3522,2.8058,1.1284;-3.8149,2.2045,.8226;2.646,.1091,-1.5667;2.1222,.4853,.7387;1.8618,-1.7387,-.2067;2.3058,-1.2307,-1.4344;1.7796,-.8619,.8754;-1.9047,-.1818,1.1451;1.3852,-3.153,-.079;-1.0789,-1.8835,-.4401;-1.4175,-1.5214,.8318;-1.2927,-.9039,-1.4504;5.0711,2.1635,-.5364;4.4631,2.1006,-2.1984;4.6125,3.6561,-1.3743;.8988,3.0351,-1.3356;2.1644,4.1578,-1.8634;1.9765,2.5934,-2.6688;3.5214,2.9024,1.3772;3.1011,4.33,.424;1.8226,3.2826,1.0432;-3.1318,2.4016,-1.8172;-1.4232,2.8259,-1.6047;-2.6857,3.8795,-.9523;-.3567,2.6964,.693;-1.3446,2.3921,2.1347;-1.5817,3.8717,1.1955;-4.5271,1.6913,.1712;-4.1094,3.2545,.8889;-3.8689,1.77,1.818;2.9776,.4666,-2.5345;2.0311,1.1253,1.6061;2.3659,-1.8888,-2.2952;1.4335,-1.2259,1.8368;2.0204,-3.8585,-.6166;1.3045,-3.4647,.9605;-1.0683,-1.1301,-2.4848; Optimization Pyridaben CONF31 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 1.7365 1.8858 1.7823 1.2356 1.3386 1.5287 1.3969 1.3015 1.5356 1.5445 1.5451 1.5379 1.5318 1.5365 1.5358 1.4071 1.3979 1.0942 1.0925 1.0944 1.0934 1.0946 1.0929 1.0938 1.0935 1.0929 1.0905 1.0901 1.0923 1.0921 1.088 1.0924 1.0931 1.0925 1.0875 1.3886 1.0837 1.3967 1.0818 1.4009 1.3951 1.4979 1.0852 1.0847 1.4595 1.0911 1.0883 1.3651 1.4233 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 99.2543 115.6178 123.9431 120.4008 119.6401 109.652 108.8816 112.3755 109.2893 108.1498 108.4447 109.4936 108.2618 109.2609 108.7202 108.6469 112.4238 119.8343 122.9862 117.1738 110.801 111.903 109.9414 108.1588 108.1391 107.7687 110.7881 110.1054 111.5229 108.1897 108.1313 107.9899 111.6249 109.34 111.9514 107.7982 108.3064 107.6558 112.0442 112.1446 107.0645 108.8195 108.3162 108.3062 110.1593 112.3646 108.6182 108.9223 108.2788 108.3994 110.3485 108.4122 112.4357 108.1659 108.9973 108.3705 121.6583 119.7612 118.5776 121.3153 120.5456 118.1352 118.0682 121.1936 120.565 120.7289 119.7337 119.5271 121.052 119.2516 119.6926 122.5429 123.0249 114.4259 112.0432 102.2615 108.2445 112.5392 112.0549 109.1866 125.4758 118.1506 116.203 115.5625 122.6398 121.7531 123.9226 115.8316 120.2277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -39.3558 -160.0994 84.7017 -66.7268 108.3304 175.3181 -2.4327 1.019 -117.3619 119.8995 178.8556 60.4747 -62.2639 -178.6961 2.1915 3.6554 -175.457 -0.3308 -178.7793 -56.5294 124.3683 62.9991 -116.1032 -176.8415 4.0561 -60.1998 60.6009 -179.6786 -179.478 -58.6772 61.0432 62.6507 -176.5485 -56.8281 60.5237 -179.8373 -59.9757 -179.7225 -60.0835 59.7781 -62.0362 57.6028 177.4644 60.3407 179.5245 -61.2649 -60.8363 58.3475 177.5581 -179.2473 -60.0635 59.1471 61.7553 -60.9649 -179.6274 179.8507 57.1305 -61.532 -57.5045 179.7753 61.1128 56.7494 -64.8917 175.1895 -62.1224 176.2366 56.3177 177.5431 55.902 -64.0168 -58.0584 -176.3476 63.8629 61.3471 -56.9421 -176.7316 -178.276 63.4348 -56.3547 -178.5805 0.7936 0.5731 179.9472 178.5725 -0.6974 -0.5522 -179.8221 -0.1324 178.6961 -179.5136 -0.6851 0.0937 -179.1894 179.3807 0.0976 -0.3403 -179.1712 174.9028 -3.9281 0.3602 179.6402 -174.914 4.3659 -71.8665 42.7229 166.2311 103.2584 -142.1522 -18.644 -0.7498 -178.3795 178.3578 0.7281 -5.4198 172.0408 179.4373 -3.1021 -172.4825 5.9012 3.0322 -178.584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00111 0.00168 0.00252 0.00267 0.00372 0.00389 0.00574 0.00691 0.00750 0.01006 0.01130 0.01528 0.01577 0.01719 0.01856 0.02055 0.02151 0.02217 0.02357 0.02401 0.02519 0.02574 0.02792 0.02999 0.03361 0.04205 0.04286 0.04383 0.04410 0.04485 0.04513 0.04537 0.04545 0.04550 0.04578 0.04633 0.04698 0.04715 0.04779 0.04796 0.04904 0.05223 0.05350 0.05864 0.06006 0.06116 0.07631 0.08624 0.09656 0.11556 0.11708 0.11824 0.11839 0.12026 0.12068 0.12166 0.12323 0.12556 0.12619 0.12746 0.12810 0.13050 0.13489 0.13756 0.14138 0.14377 0.14592 0.14625 0.14674 0.14738 0.15337 0.15427 0.15511 0.15688 0.15796 0.16778 0.17639 0.17902 0.18073 0.18624 0.19074 0.19275 0.19493 0.19676 0.20344 0.21137 0.22292 0.23266 0.24991 0.25229 0.25913 0.26664 0.26927 0.27277 0.27520 0.27806 0.28019 0.28127 0.30779 0.31308 0.32433 0.32783 0.32962 0.33031 0.33161 0.33208 0.33227 0.33360 0.33435 0.33468 0.33698 0.33740 0.33890 0.33977 0.33996 0.34045 0.34143 0.34209 0.34252 0.34677 0.34781 0.34845 0.35099 0.35447 0.35761 0.36061 0.36159 0.36936 0.37296 0.38635 0.41716 0.42274 0.42863 0.46033 0.46193 0.49899 0.51511 0.53538 0.57512 0.70985 1.41176 Angle between quadratic step and forces= 75.93 degrees. 1 2 0.00034505 0.00000007 0.00000004 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 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3.05255 -0.06863 0.00630 3.13531 -3.05277 0.07625 -1.25423 0.74568 2.90141 1.80223 -2.48104 -0.32531 -0.01317 -3.11354 3.11296 0.01259 -0.09444 3.00299 3.13181 -0.05396 -3.01063 0.10277 0.05279 -3.11700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001923 0.000345 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.514954e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 718 A 694 A 694 1095 718 97 97 2547.0014637005 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 -0.0673874935 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.338931 0.000000 2.930671 5.170542 0.000000 3.977331 4.527399 2.309765 0.000000 4.491460 3.992967 3.538526 1.338564 0.000000 7.159584 6.714034 6.341518 5.291735 5.155191 0.000000 5.245173 6.041785 2.849662 1.528734 2.428640 5.402934 0.000000 5.872145 5.271508 5.560697 4.603913 4.402271 1.535635 5.134624 0.000000 8.363716 7.605107 7.816565 6.765192 6.500128 1.544533 6.924961 2.517755 0.000000 7.587331 6.927087 6.437131 4.940855 4.629747 1.545121 4.836267 2.506248 2.519858 0.000000 7.320913 7.548849 6.137256 5.529951 5.751509 1.537857 5.372116 2.553659 2.496076 2.501199 0.000000 6.470194 6.603743 4.340087 2.499231 2.629442 5.348600 1.531762 5.330301 6.762056 4.377278 5.540416 0.000000 5.500554 6.628030 2.991624 2.483965 3.450732 4.646128 1.536530 4.596870 6.177481 4.342020 4.241444 2.493589 0.000000 5.611521 6.852831 2.982772 2.498920 3.483798 6.900542 1.535783 6.614614 8.431292 6.336200 6.736863 2.491836 2.553399 0.000000 6.040681 4.632537 6.186988 4.952462 4.391061 2.547140 5.726248 1.407068 3.039363 3.080707 3.864812 5.758222 5.524614 7.200205 0.000000 4.781846 4.869716 4.593539 4.189013 4.320141 2.578744 4.840993 1.397940 3.653381 3.583672 2.894369 5.434783 4.196233 6.181634 2.393887 0.000000 4.010430 2.814266 5.132300 4.561511 4.248515 4.377951 5.775400 2.842957 5.109065 5.066528 5.186953 6.326111 5.724040 6.988119 2.424609 2.430557 0.000000 5.248527 3.432093 6.007157 4.936274 4.318926 3.837837 6.019612 2.441141 4.349737 4.357099 4.993311 6.232895 6.020164 7.372801 1.388635 2.775035 1.400866 0.000000 3.718844 3.736203 4.341600 4.166219 4.244043 3.862319 5.183497 2.436148 4.803094 4.730329 4.289549 5.936214 4.829498 6.380002 2.767134 1.396746 1.395140 2.397504 0.000000 2.707907 4.153075 1.235594 1.396913 2.414801 5.802437 2.539631 4.895796 7.249727 5.793848 5.894669 3.815800 3.038215 3.073697 5.305348 4.101920 4.293907 5.047975 3.756193 0.000000 3.514206 1.885809 5.432388 5.110144 4.785094 5.871850 6.509920 4.337877 6.577328 6.484447 6.639384 7.168048 6.667672 7.520453 3.800473 3.801113 1.497860 2.525780 2.513029 4.598884 0.000000 2.726928 1.782262 3.599282 2.757841 2.405676 5.922052 4.281809 4.643224 7.088597 5.956345 6.570448 4.953856 4.952181 5.078623 4.371956 4.153025 2.953479 3.587560 3.308324 2.467949 2.795308 0.000000 1.736499 2.804297 2.371183 2.401596 2.756912 6.090983 3.833165 4.889530 7.386597 6.243286 6.421444 4.883175 4.337824 4.430628 4.992314 4.070021 3.446678 4.368423 3.264706 1.459503 3.368498 1.365129 0.000000 4.011219 2.756086 3.997841 2.282248 1.301461 5.454363 3.643373 4.403820 6.648497 5.145086 6.235434 3.917908 4.518370 4.603378 4.068463 4.287576 3.492006 3.613255 3.853515 2.762763 3.756305 1.423342 2.367572 0.000000 8.357927 7.744117 8.040984 7.254616 7.081216 2.187024 7.510846 2.769050 1.094163 3.482399 2.761660 7.530409 6.666625 8.989487 3.341201 3.624714 5.063171 4.469288 4.688326 7.549140 6.485366 7.362756 7.586384 7.123364 0.000000 8.589338 7.393356 8.253134 6.992558 6.521132 2.199541 7.280136 2.788055 1.092475 2.771489 3.468480 6.989833 6.736713 8.812695 2.769018 4.088495 5.047196 4.041768 5.042409 7.545671 6.447142 7.048316 7.542106 6.535747 1.770807 0.000000 9.271713 8.615221 8.473350 7.396559 7.174586 2.176273 7.353132 3.471404 1.094357 2.761981 2.700640 7.069283 6.524169 8.829214 4.060253 4.551995 6.167134 5.404236 5.787815 7.971831 7.645690 7.996976 8.248318 7.461259 1.772110 1.766587 0.000000 6.974312 6.570489 5.554234 3.990325 3.793236 2.186837 3.760793 2.756825 3.481530 1.093438 2.762226 3.316145 3.345324 5.250444 3.415752 3.507260 4.999051 4.492916 4.566222 4.935739 6.333034 5.376381 5.551998 4.509048 4.336648 3.784423 3.765427 0.000000 8.576002 8.015881 7.214513 5.760079 5.517678 2.179032 5.413880 3.464532 2.756764 1.094562 2.715896 4.812087 4.811028 6.839793 4.088061 4.501157 6.132299 5.407443 5.731183 6.666386 7.565630 7.003017 7.235209 6.143556 3.766591 3.102942 2.546349 1.772257 0.000000 7.798201 6.657321 6.913059 5.186221 4.592216 2.195679 5.268996 2.763154 2.774943 1.092938 3.470362 4.650005 5.054144 6.773598 2.799032 4.009551 4.984158 4.031852 4.953661 6.108245 6.330637 5.860420 6.380045 4.939916 3.782712 2.578292 3.123086 1.770286 1.769612 0.000000 7.314315 7.721032 6.392834 6.107607 6.405564 2.191187 6.081181 2.828381 2.756822 3.473761 1.093826 6.436068 4.880894 7.390240 4.151551 2.864919 5.177115 5.144465 4.177965 6.245591 6.584132 6.882545 6.652810 6.757069 2.570923 3.783441 3.054435 3.775504 3.730796 4.341926 0.000000 8.357714 8.556543 6.979090 6.293826 6.498702 2.162074 5.927051 3.490607 2.701679 2.722165 1.093494 5.912916 4.759392 7.246246 4.688964 3.979885 6.225997 5.916778 5.376448 6.777454 7.693656 7.538350 7.404295 7.086089 3.081762 3.701630 2.443850 3.102093 2.477728 3.721042 1.767312 0.000000 6.721882 7.285912 5.223642 4.741018 5.156579 2.194554 4.451887 2.840044 3.470939 2.753646 1.092916 4.775080 3.211567 5.743914 4.190570 2.829773 5.174678 5.171301 4.148118 5.089655 6.547300 6.107975 5.798411 5.783592 3.781624 4.344818 3.710471 2.563850 3.054720 3.778612 1.772542 1.764975 0.000000 6.674347 6.535473 4.764926 2.779967 2.598819 6.150247 2.188486 6.007821 7.509066 5.108033 6.503278 1.090536 3.465082 2.733855 6.221033 6.148962 6.683699 6.550392 6.482445 4.117640 7.367360 4.947001 5.034489 3.800475 8.305762 7.610475 7.857752 4.108453 5.580031 5.182351 7.397268 6.898619 5.788286 0.000000 6.615184 6.379102 4.771830 2.774889 2.573790 4.445611 2.189356 4.518655 5.791322 3.362716 4.824047 1.090052 2.734116 3.463833 4.892986 4.851867 5.794978 5.512810 5.478047 4.103608 6.779562 4.863492 4.983589 3.735343 6.614923 5.960544 6.096917 2.346960 3.835660 3.569951 5.774659 5.181466 4.213730 1.773254 0.000000 7.335980 7.675652 4.945219 3.428982 3.714882 5.776039 2.126362 5.997939 7.158082 4.737341 5.767271 1.092312 2.694542 2.689060 6.558974 6.123432 7.266336 7.159710 6.764613 4.637148 8.172538 6.004673 5.827629 5.006968 7.955267 7.471471 7.313797 3.702541 4.942807 5.131893 6.701422 5.965263 4.966211 1.769495 1.768992 0.000000 5.564914 6.314920 3.499910 2.692176 3.355277 3.554819 2.170280 3.569530 5.088675 3.334165 3.243136 2.747072 1.092067 3.495440 4.562537 3.322103 5.039998 5.199744 4.154355 3.299177 6.151883 4.772968 4.351418 4.293351 5.590794 5.652078 5.466972 2.409624 3.876476 4.093441 3.943329 3.833720 2.283759 3.753572 2.536499 3.087243 0.000000 4.983993 6.636747 2.373424 2.789812 3.967276 5.107874 2.194743 4.900067 6.621561 5.092049 4.530877 3.463246 1.088011 2.803444 5.902311 4.195678 5.729472 6.260105 4.683495 2.813862 6.565084 4.998118 4.125367 4.870283 6.953331 7.251920 7.028364 4.182019 5.604983 5.843270 4.950930 5.142595 3.466322 4.337235 3.765307 3.679758 1.773978 0.000000 6.546931 7.690285 3.898744 3.429915 4.311017 5.066169 2.150797 5.308107 6.536237 4.615221 4.487802 2.675843 1.092370 2.811717 6.297592 5.039353 6.730504 6.932748 5.814384 4.066578 7.731234 6.004143 5.407814 5.467225 7.083589 7.155042 6.709557 3.641314 4.844799 5.406233 5.197443 4.767988 3.458207 3.693270 2.993285 2.414984 1.770365 1.768423 0.000000 5.762735 6.720109 3.498792 2.724951 3.420120 7.531060 2.172805 7.147630 9.035627 6.866700 7.543087 2.741806 3.498287 1.093123 7.548279 6.781571 7.261223 7.602903 6.840222 3.366585 7.647517 5.004275 4.519647 4.452683 9.635863 9.306283 9.475302 5.789385 7.416208 7.153745 8.227921 8.075659 6.603878 2.530837 3.751704 3.072690 4.321432 3.804559 3.805090 0.000000 6.639874 7.890230 3.886456 3.439765 4.339303 7.237864 2.147586 7.168994 8.748002 6.570675 6.945693 2.675711 2.803741 1.092514 7.845959 6.820912 7.860542 8.165167 7.185105 4.090822 8.496105 6.111431 5.482641 5.540681 9.354399 9.184309 9.019720 5.484440 6.910307 7.080430 7.654513 7.305117 5.934109 3.000966 3.690138 2.409891 3.799062 3.152813 2.620019 1.770076 0.000000 5.105172 6.861616 2.360250 2.800448 3.993113 7.264414 2.194537 6.868890 8.808577 6.910564 6.973282 3.462090 2.807440 1.087466 7.527150 6.221608 7.017902 7.596634 6.302416 2.849616 7.445779 5.121645 4.220808 4.946663 9.253201 9.255428 9.256444 5.854616 7.460238 7.414687 7.489447 7.554954 5.939767 3.762562 4.337176 3.677591 3.802516 2.619001 3.167910 1.775225 1.767777 0.000000 7.031441 5.327432 7.076626 5.612400 4.888938 2.737149 6.272001 2.160601 2.853222 2.956281 4.236854 6.047476 6.134842 7.773638 1.083738 3.383189 3.395157 2.131325 3.850639 6.147906 4.654739 5.134659 5.882313 4.613991 3.354790 2.233778 3.767178 3.515077 3.838833 2.354444 4.640043 4.867631 4.697232 6.448572 5.079236 6.798842 5.148469 6.647610 6.804001 8.071035 8.349749 8.216917 0.000000 4.984556 5.682066 4.379741 4.351928 4.770502 2.806545 4.749366 2.159089 3.954260 3.855249 2.508014 5.487577 3.807755 5.996216 3.387796 1.081793 3.393726 3.856287 2.132183 4.172662 4.643304 4.786627 4.415611 4.950467 3.861317 4.619492 4.685205 3.685438 4.609876 4.520247 2.330490 3.579431 2.239224 6.324809 5.013345 6.031506 3.000606 3.644123 4.556650 6.737131 6.538668 5.938860 4.298143 0.000000 5.796448 3.362856 6.787898 5.577197 4.765415 4.691676 6.728303 3.418079 5.024090 5.044612 5.961276 6.816956 6.898171 8.042316 2.144945 3.860101 2.153729 1.085208 3.383926 5.743475 2.733391 3.912521 4.922132 3.881819 5.180077 4.508177 6.053224 5.226645 6.065382 4.514549 6.146338 6.827057 6.179320 6.990054 6.087955 7.784286 6.112820 7.191550 7.807135 8.149444 8.861265 8.317319 2.445313 4.941370 0.000000 3.022085 3.907639 3.913302 4.316512 4.650351 4.723995 5.345794 3.409161 5.710092 5.612165 4.879914 6.330265 4.951411 6.351591 3.851699 2.146632 2.149914 3.385476 1.084676 3.565396 2.717730 3.453816 3.037385 4.282656 5.509264 6.043719 6.652121 5.339051 6.573408 5.931410 4.648961 5.970335 4.594297 6.881306 6.035077 7.128255 4.460681 4.571305 5.957151 6.841991 7.190076 6.090246 4.935250 2.436904 4.287428 0.000000 4.484115 2.370783 6.518882 6.093774 5.629656 6.405472 7.494672 4.893717 6.896498 7.044897 7.299249 8.044292 7.670260 8.537206 4.127422 4.551451 2.164914 2.766844 3.356162 5.659405 1.091057 3.679380 4.402238 4.516794 6.751125 6.631745 7.985125 7.021145 8.113984 6.770531 7.206789 8.324835 7.334156 8.196117 7.584018 9.062964 7.094606 7.613411 8.718644 8.619240 9.509864 8.502470 4.827122 5.457024 2.610877 3.646142 0.000000 2.957422 2.454721 5.221820 5.374244 5.300253 6.378535 6.753523 4.860584 7.135464 7.112992 6.932396 7.607757 6.812126 7.639890 4.578016 4.039797 2.156876 3.424761 2.647167 4.594610 1.088278 3.184755 3.346985 4.372120 6.935763 7.136424 8.191465 6.905341 8.174154 7.093928 6.754821 8.017058 6.767658 7.861946 7.320739 8.574257 6.386754 6.534426 7.887157 7.823973 8.629246 7.409530 5.519950 4.691781 3.769609 2.407616 1.776289 0.000000 4.899335 2.882950 5.078259 3.240126 2.023084 5.669960 4.448530 4.658203 6.698797 5.242977 6.662240 4.401480 5.350406 5.440845 4.021698 4.814522 3.761056 3.535198 4.412831 3.843868 3.987442 2.179117 3.357852 1.082357 7.234390 6.412186 7.510779 4.747490 6.228831 4.813351 7.227765 7.460395 6.346327 4.144469 4.068242 5.482716 5.024649 5.815683 6.231015 5.194029 6.313076 5.896457 4.349854 5.606087 3.522081 4.994423 4.524913 4.790738 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:3.2574,-.8609,-1.5618;2.3663,-2.5221,1.1941;2.1136,1.8373,-1.5747;1.0998,1.7687,.4996;.8377,1.1383,1.6509;-3.7543,-.189,-.2798;.4529,3.1442,.337;-2.4705,-1.0316,-.2797;-4.984,-1.1159,-.1597;-3.7207,.7736,.9284;-3.9068,.6454,-1.5625;-.3492,3.484,1.5969;-.5094,3.0854,-.8594;1.5512,4.2021,.1539;-2.2073,-1.9062,.7906;-1.5161,-.9646,-1.2989;-.09,-2.5825,-.1781;-1.0449,-2.664,.8437;-.3459,-1.7256,-1.2489;1.8682,1.2226,-.5313;1.217,-3.3074,-.0781;2.0226,-.8038,.8689;2.3364,-.1368,-.2801;1.2725,-.0747,1.8341;-5.0268,-1.8154,-.9999;-4.9682,-1.696,.7659;-5.9021,-.5204,-.165;-2.8605,1.4456,.8654;-4.6297,1.383,.9494;-3.658,.2285,1.8737;-3.9497,.0116,-2.453;-4.8376,1.2172,-1.5141;-3.0867,1.3571,-1.6869;.2839,3.5371,2.4833;-1.1504,2.7678,1.7795;-.7977,4.4669,1.436;-1.247,2.2939,-.7104;.0093,2.9118,-1.7998;-1.0388,4.0384,-.9284;2.2328,4.1941,1.0084;1.0781,5.1856,.1048;2.1245,4.0516,-.7578;-2.9186,-1.9905,1.6039;-1.6618,-.308,-2.1462;-.8637,-3.3128,1.6945;.3782,-1.6377,-2.0516;1.1041,-4.322,.3067;1.7386,-3.3428,-1.0325;1.0079,-.533,2.7782; 0.2470954 0.1991342 0.1382138 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= 1.23D-06 NBF= 694 NBsUse= 692 1.00D-06 EigRej= 6.18D-07 NBFU= 692 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= 711 708 710 710 711 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.55319896574 -1782.55319896587 -0.000000000126 -1782.55319897 2 1.776683882555e+03 -9.281401650345e+03 3.175218369499e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323575936 LenY= 11323059694 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. 15135 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 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= 5.77D-14 1.00D-09 XBig12= 2.80D+02 6.36D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.77D-14 1.00D-09 XBig12= 4.92D+01 1.13D+00. 147 vectors produced by pass 2 Test12= 5.77D-14 1.00D-09 XBig12= 4.71D-01 4.95D-02. 147 vectors produced by pass 3 Test12= 5.77D-14 1.00D-09 XBig12= 2.02D-03 3.74D-03. 147 vectors produced by pass 4 Test12= 5.77D-14 1.00D-09 XBig12= 5.38D-06 1.72D-04. 123 vectors produced by pass 5 Test12= 5.77D-14 1.00D-09 XBig12= 8.69D-09 7.06D-06. 41 vectors produced by pass 6 Test12= 5.77D-14 1.00D-09 XBig12= 1.23D-11 2.22D-07. 3 vectors produced by pass 7 Test12= 5.77D-14 1.00D-09 XBig12= 1.96D-14 9.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 902 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 405.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.077 -46.576 420.827 -31.439 -34.400 399.414 407.242 -52.981 433.102 -41.271 -41.446 442.577 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT75186.700S Fri Sep 6 05:19:33 2024 -101.57336 -88.86228 -19.10699 -14.41383 -14.37293 -10.30186 -10.26478 -10.24215 -10.23221 -10.22686 -10.20935 -10.18496 -10.18447 -10.18058 -10.17336 -10.17334 -10.17038 -10.16965 -10.15515 -10.15470 -10.15394 -10.14973 -10.14940 -10.14796 -9.48816 -7.94814 -7.25282 -7.24327 -7.24218 -5.91231 -5.90852 -5.90149 -1.08000 -1.03225 -0.90977 -0.87484 -0.86846 -0.83079 -0.81391 -0.80230 -0.77946 -0.74822 -0.73499 -0.69537 -0.69132 -0.68402 -0.67981 -0.67899 -0.66177 -0.63380 -0.60627 -0.59361 -0.58404 -0.56428 -0.54725 -0.51148 -0.49808 -0.49007 -0.47935 -0.47020 -0.46505 -0.45444 -0.44504 -0.44381 -0.44052 -0.43626 -0.42953 -0.42504 -0.42217 -0.42165 -0.41233 -0.39559 -0.39339 -0.39036 -0.38569 -0.38371 -0.38014 -0.37375 -0.36932 -0.36410 -0.35994 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 -0.014608 -0.057028 -0.371201 0.406870 0.101142 0.580281 -0.077357 0.595216 -0.623708 -0.666036 -0.684069 -0.531968 -0.466990 -0.481276 -0.440799 -0.436704 0.874926 -0.655905 -0.273362 -1.410932 -0.870142 1.333162 0.866406 -0.972477 0.154499 0.154750 0.153864 0.145961 0.153663 0.155171 0.155001 0.159923 0.146916 0.170899 0.165333 0.177153 0.164135 0.175985 0.169249 0.166432 0.170302 0.177728 0.159356 0.159981 0.158654 0.156735 0.255529 0.249896 0.219445 -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 -0.014608 -0.057028 -0.371201 0.406870 0.101142 0.580281 -0.077357 0.595216 -0.160595 -0.211241 -0.222228 -0.018584 0.042380 0.033186 -0.281444 -0.276723 0.874926 -0.497250 -0.116628 -1.410932 -0.364716 1.333162 0.866406 -0.753032 0.00000 -1.85534846e+00 -3.15419020e-01 1.26630959e+00 3.97076935e+02 -4.65757666e+01 4.20827313e+02 -3.14392399e+01 -3.44000032e+01 3.99414156e+02 -9.5802 -5.3350 -0.0020 -0.0018 -0.0016 4.4708 22.0697 35.4393 47.6459 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 21.2351 35.3646 47.5773 51.7792 60.3775 72.0266 82.8103 90.4588 109.5776 151.6979 172.8496 186.0324 205.8541 217.1966 232.9809 234.9756 254.8235 268.4434 275.8288 287.1977 303.4682 309.8640 325.3382 342.7465 346.2440 347.5787 354.0586 373.6193 379.0287 387.9185 399.6865 418.3519 438.4450 444.5649 465.4751 477.2287 485.2153 528.7643 554.4732 561.1414 567.7180 630.3274 640.4901 646.4550 655.1099 659.2893 676.7383 764.4007 775.4363 792.9152 820.3780 845.1141 851.7224 853.9142 859.3321 900.1465 912.0000 934.1964 937.3724 941.0291 941.9809 947.0799 970.7948 978.2834 981.8936 993.7112 1034.7195 1047.5277 1048.1082 1054.1848 1056.4926 1110.5484 1126.5966 1136.7502 1156.5987 1167.7844 1200.6609 1216.0532 1219.9195 1223.1869 1225.9073 1236.8140 1247.3383 1262.9365 1275.2167 1285.0307 1285.4804 1328.1672 1353.7799 1396.4661 1398.2482 1399.4832 1403.2372 1405.7511 1421.4599 1425.0088 1438.1544 1464.9520 1473.4328 1475.3354 1476.0032 1477.4077 1479.2956 1479.5911 1481.7504 1490.8691 1491.6581 1495.8522 1504.6913 1505.2086 1511.6543 1542.0184 1594.5604 1603.2910 1626.3770 1646.5963 3017.9596 3019.8354 3026.9654 3041.1056 3044.9197 3051.6033 3079.2066 3080.5634 3083.9898 3087.6298 3094.1014 3095.2681 3097.6062 3102.3374 3110.4816 3117.1427 3132.2739 3140.6853 3144.3812 3150.6844 3162.8076 3170.3267 3182.7649 3204.0851 3207.4316 5.1282 4.2285 4.1572 4.3905 3.8461 4.2940 3.9741 4.4135 4.6657 3.7944 1.4868 4.0390 10.4811 2.7472 1.2287 1.3306 2.3158 2.5433 3.0126 1.1538 4.0998 4.1761 3.4022 1.7014 1.1516 2.3067 1.8326 2.4722 2.7063 3.7532 4.2157 2.8703 3.3767 3.5511 3.7421 2.9042 4.1067 3.1193 3.7143 4.6752 4.1772 3.7828 7.3537 5.6424 6.3588 7.6533 4.0808 3.8157 10.6425 5.7472 3.6591 3.4562 1.3669 1.6893 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Gaussian 16 6-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:-1.2399,-2.5905,2.1886;-.2901,-3.4126,-.905;-2.1901,.18,2.2916;-2.0043,.6693,.0419;-1.7268,.3001,-1.2144;2.9129,2.4841,-.6858;-2.4006,2.134,.2281;2.5571,1.0039,-.4844;4.3519,2.6025,-1.2344;1.9267,3.1016,-1.7025;2.831,3.2891,.622;-2.4052,2.8391,-1.1317;-1.3522,2.8058,1.1284;-3.8149,2.2045,.8226;2.646,.1091,-1.5667;2.1222,.4853,.7387;1.8618,-1.7387,-.2067;2.3058,-1.2307,-1.4344;1.7796,-.8619,.8754;-1.9047,-.1818,1.1451;1.3852,-3.153,-.079;-1.0789,-1.8835,-.4401;-1.4175,-1.5214,.8318;-1.2927,-.9039,-1.4504;5.0711,2.1635,-.5364;4.4631,2.1006,-2.1984;4.6125,3.6561,-1.3743;.8988,3.0351,-1.3356;2.1644,4.1578,-1.8634;1.9765,2.5934,-2.6688;3.5214,2.9024,1.3772;3.1011,4.33,.424;1.8226,3.2826,1.0432;-3.1318,2.4016,-1.8172;-1.4232,2.8259,-1.6047;-2.6857,3.8795,-.9523;-.3567,2.6964,.693;-1.3446,2.3921,2.1347;-1.5817,3.8717,1.1955;-4.5271,1.6913,.1712;-4.1094,3.2545,.8889;-3.8689,1.77,1.818;2.9776,.4666,-2.5345;2.0311,1.1253,1.6061;2.3659,-1.8888,-2.2952;1.4335,-1.2259,1.8368;2.0204,-3.8585,-.6166;1.3045,-3.4647,.9605;-1.0683,-1.1301,-2.4848; 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 CONF31 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 2547.0014637005 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 -0.0673874935 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.338931 0.000000 2.930671 5.170542 0.000000 3.977331 4.527399 2.309765 0.000000 4.491460 3.992967 3.538526 1.338564 0.000000 7.159584 6.714034 6.341518 5.291735 5.155191 0.000000 5.245173 6.041785 2.849662 1.528734 2.428640 5.402934 0.000000 5.872145 5.271508 5.560697 4.603913 4.402271 1.535635 5.134624 0.000000 8.363716 7.605107 7.816565 6.765192 6.500128 1.544533 6.924961 2.517755 0.000000 7.587331 6.927087 6.437131 4.940855 4.629747 1.545121 4.836267 2.506248 2.519858 0.000000 7.320913 7.548849 6.137256 5.529951 5.751509 1.537857 5.372116 2.553659 2.496076 2.501199 0.000000 6.470194 6.603743 4.340087 2.499231 2.629442 5.348600 1.531762 5.330301 6.762056 4.377278 5.540416 0.000000 5.500554 6.628030 2.991624 2.483965 3.450732 4.646128 1.536530 4.596870 6.177481 4.342020 4.241444 2.493589 0.000000 5.611521 6.852831 2.982772 2.498920 3.483798 6.900542 1.535783 6.614614 8.431292 6.336200 6.736863 2.491836 2.553399 0.000000 6.040681 4.632537 6.186988 4.952462 4.391061 2.547140 5.726248 1.407068 3.039363 3.080707 3.864812 5.758222 5.524614 7.200205 0.000000 4.781846 4.869716 4.593539 4.189013 4.320141 2.578744 4.840993 1.397940 3.653381 3.583672 2.894369 5.434783 4.196233 6.181634 2.393887 0.000000 4.010430 2.814266 5.132300 4.561511 4.248515 4.377951 5.775400 2.842957 5.109065 5.066528 5.186953 6.326111 5.724040 6.988119 2.424609 2.430557 0.000000 5.248527 3.432093 6.007157 4.936274 4.318926 3.837837 6.019612 2.441141 4.349737 4.357099 4.993311 6.232895 6.020164 7.372801 1.388635 2.775035 1.400866 0.000000 3.718844 3.736203 4.341600 4.166219 4.244043 3.862319 5.183497 2.436148 4.803094 4.730329 4.289549 5.936214 4.829498 6.380002 2.767134 1.396746 1.395140 2.397504 0.000000 2.707907 4.153075 1.235594 1.396913 2.414801 5.802437 2.539631 4.895796 7.249727 5.793848 5.894669 3.815800 3.038215 3.073697 5.305348 4.101920 4.293907 5.047975 3.756193 0.000000 3.514206 1.885809 5.432388 5.110144 4.785094 5.871850 6.509920 4.337877 6.577328 6.484447 6.639384 7.168048 6.667672 7.520453 3.800473 3.801113 1.497860 2.525780 2.513029 4.598884 0.000000 2.726928 1.782262 3.599282 2.757841 2.405676 5.922052 4.281809 4.643224 7.088597 5.956345 6.570448 4.953856 4.952181 5.078623 4.371956 4.153025 2.953479 3.587560 3.308324 2.467949 2.795308 0.000000 1.736499 2.804297 2.371183 2.401596 2.756912 6.090983 3.833165 4.889530 7.386597 6.243286 6.421444 4.883175 4.337824 4.430628 4.992314 4.070021 3.446678 4.368423 3.264706 1.459503 3.368498 1.365129 0.000000 4.011219 2.756086 3.997841 2.282248 1.301461 5.454363 3.643373 4.403820 6.648497 5.145086 6.235434 3.917908 4.518370 4.603378 4.068463 4.287576 3.492006 3.613255 3.853515 2.762763 3.756305 1.423342 2.367572 0.000000 8.357927 7.744117 8.040984 7.254616 7.081216 2.187024 7.510846 2.769050 1.094163 3.482399 2.761660 7.530409 6.666625 8.989487 3.341201 3.624714 5.063171 4.469288 4.688326 7.549140 6.485366 7.362756 7.586384 7.123364 0.000000 8.589338 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6.231015 5.194029 6.313076 5.896457 4.349854 5.606087 3.522081 4.994423 4.524913 4.790738 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:3.2574,-.8609,-1.5618;2.3663,-2.5221,1.1941;2.1136,1.8373,-1.5747;1.0998,1.7687,.4996;.8377,1.1383,1.6509;-3.7543,-.189,-.2798;.4529,3.1442,.337;-2.4705,-1.0316,-.2797;-4.984,-1.1159,-.1597;-3.7207,.7736,.9284;-3.9068,.6454,-1.5625;-.3492,3.484,1.5969;-.5094,3.0854,-.8594;1.5512,4.2021,.1539;-2.2073,-1.9062,.7906;-1.5161,-.9646,-1.2989;-.09,-2.5825,-.1781;-1.0449,-2.664,.8437;-.3459,-1.7256,-1.2489;1.8682,1.2226,-.5313;1.217,-3.3074,-.0781;2.0226,-.8038,.8689;2.3364,-.1368,-.2801;1.2725,-.0747,1.8341;-5.0268,-1.8154,-.9999;-4.9682,-1.696,.7659;-5.9021,-.5204,-.165;-2.8605,1.4456,.8654;-4.6297,1.383,.9494;-3.658,.2285,1.8737;-3.9497,.0116,-2.453;-4.8376,1.2172,-1.5141;-3.0867,1.3571,-1.6869;.2839,3.5371,2.4833;-1.1504,2.7678,1.7795;-.7977,4.4669,1.436;-1.247,2.2939,-.7104;.0093,2.9118,-1.7998;-1.0388,4.0384,-.9284;2.2328,4.1941,1.0084;1.0781,5.1856,.1048;2.1245,4.0516,-.7578;-2.9186,-1.9905,1.6039;-1.6618,-.308,-2.1462;-.8637,-3.3128,1.6945;.3782,-1.6377,-2.0516;1.1041,-4.322,.3067;1.7386,-3.3428,-1.0325;1.0079,-.533,2.7782; 0.2470954 0.1991342 0.1382138 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= 1.23D-06 NBF= 694 NBsUse= 692 1.00D-06 EigRej= 6.18D-07 NBFU= 692 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= 711 708 710 710 711 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.55319896589 -1782.55319896574 0.000000000147 -1782.55319897 2 1.776683882547e+03 -9.281401650341e+03 3.175218369504e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323575936 LenY= 11323059694 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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0.01653 0.02044 0.02260 0.02801 0.03368 0.03505 0.03966 0.04280 0.04747 0.05256 0.05444 0.05559 0.05738 0.05779 0.06233 0.06981 0.07556 0.07602 0.07824 0.07981 0.08123 0.08544 0.08771 0.09126 0.09292 0.09575 0.10057 0.10176 0.10744 0.10845 0.11077 0.11475 0.11786 0.12035 0.12356 0.12765 0.13046 0.13141 0.13497 0.13698 0.14013 0.14199 0.14464 0.14905 0.15019 0.15415 0.15700 0.15967 0.16414 0.16595 0.16603 0.16843 0.17088 0.17281 0.17387 0.17960 0.18117 0.18668 0.18871 0.19221 0.19318 0.19716 0.19794 0.19935 0.20178 0.20565 0.20889 0.21202 0.21377 0.21500 0.21917 0.21969 0.22215 0.22419 0.22865 0.22987 0.23233 0.23323 0.23651 0.23823 0.24032 0.24096 0.24485 0.25148 0.25366 0.25392 0.25584 0.25924 0.26026 0.26231 0.26304 0.26573 0.27094 0.27161 0.27557 0.27686 0.27829 0.28003 0.28232 0.28479 0.28652 0.28848 0.29338 0.30070 0.30093 0.30545 0.30629 0.31229 0.31474 0.31589 0.31952 0.32232 0.32455 0.32976 0.33277 0.33544 0.33763 0.34041 0.34421 0.35120 0.35431 0.35861 0.35894 0.36301 0.36858 0.36971 0.37297 0.37554 0.38198 0.38595 0.39168 0.39766 0.40197 0.40669 0.40808 0.41824 0.42107 0.42847 0.43636 0.43977 0.44950 0.45811 0.46892 0.47059 0.47704 0.48416 0.49120 0.49625 0.50247 0.50859 0.51417 0.52389 0.52870 0.53339 0.53635 0.54376 0.55181 0.55511 0.55910 0.56415 0.56872 0.57077 0.57529 0.57957 0.58147 0.58956 0.59184 0.59653 0.60003 0.60658 0.61124 0.61636 0.62507 0.62996 0.63475 0.63639 0.64666 0.65467 0.65559 0.65764 0.66401 0.66717 0.67419 0.67668 0.67941 0.68193 0.68551 0.68823 0.69559 0.69849 0.70308 0.70732 0.71334 0.71708 0.72370 0.72889 0.73054 0.73554 0.73846 0.74161 0.74407 0.74743 0.75228 0.75981 0.76423 0.76728 0.77023 0.77181 0.77754 0.78387 0.78709 0.79699 0.79750 0.80143 0.80641 0.81053 0.81588 0.82284 0.83557 0.84456 0.84879 0.85175 0.85749 0.86064 0.86346 0.87624 0.87861 0.88524 0.89079 0.89912 0.90165 0.90800 0.91417 0.92176 0.92683 0.93098 0.93731 0.94396 0.94985 0.95502 0.96336 0.96944 0.97839 0.98200 0.99078 0.99836 1.00353 1.01775 1.02131 1.03000 1.03764 1.04411 1.05326 1.06873 1.07256 1.07989 1.08425 1.08573 1.09384 1.10763 1.12112 1.12595 1.14017 1.14696 1.15144 1.16633 1.17118 1.17954 1.18889 1.19037 1.19853 1.20728 1.21526 1.22718 1.23446 1.24910 1.25240 1.26314 1.27282 1.27841 1.29505 1.30471 1.31394 1.32820 1.34118 1.35934 1.36746 1.37849 1.38844 1.40585 1.41920 1.42909 1.45109 1.46073 1.46322 1.46650 1.47865 1.48132 1.48297 1.48496 1.49793 1.51046 1.51157 1.51428 1.52815 1.52884 1.53170 1.53316 1.54863 1.55486 1.55847 1.56720 1.57111 1.57790 1.58263 1.58560 1.59465 1.59879 1.60452 1.61079 1.61635 1.62970 1.63899 1.64458 1.64778 1.65475 1.66247 1.66856 1.67261 1.68269 1.68535 1.68622 1.69451 1.70040 1.70382 1.71254 1.71936 1.72399 1.72829 1.73392 1.73799 1.75457 1.75644 1.76649 1.77248 1.77339 1.78497 1.79359 1.79502 1.79801 1.80223 1.81431 1.81655 1.82282 1.83372 1.83805 1.85232 1.85946 1.86424 1.87298 1.87481 1.88657 1.90236 1.91863 1.92028 1.93438 1.94248 1.95109 1.95535 1.96365 1.97089 1.98505 1.98654 2.00375 2.00750 2.01465 2.02741 2.03248 2.03835 2.04546 2.04863 2.06311 2.06656 2.07099 2.08725 2.09211 2.10495 2.11099 2.12084 2.13382 2.13916 2.14956 2.15957 2.17406 2.17577 2.20067 2.20862 2.21857 2.22311 2.23195 2.23835 2.24817 2.25984 2.26579 2.27218 2.30160 2.31415 2.33263 2.33776 2.34809 2.35223 2.37656 2.39208 2.40044 2.43003 2.43860 2.44331 2.45246 2.45664 2.46207 2.47367 2.48516 2.49483 2.50852 2.50955 2.51813 2.52782 2.53456 2.54490 2.54834 2.55081 2.55493 2.56062 2.56262 2.56869 2.57106 2.57882 2.58354 2.59737 2.60319 2.61108 2.61614 2.62581 2.63062 2.63599 2.64927 2.66425 2.67007 2.68030 2.68642 2.69336 2.69504 2.71020 2.72570 2.73547 2.74581 2.75851 2.76444 2.77065 2.78012 2.79015 2.79261 2.80009 2.80937 2.81479 2.81639 2.83486 2.83804 2.83961 2.85715 2.87185 2.87777 2.88691 2.89513 2.90522 2.91165 2.92421 2.93874 2.94417 2.95573 2.96293 2.98038 2.98829 2.99318 3.00845 3.01434 3.03579 3.05168 3.06484 3.07900 3.10352 3.11647 3.12529 3.13338 3.16599 3.18781 3.19223 3.21002 3.21678 3.22112 3.23528 3.25302 3.26962 3.28999 3.30581 3.31991 3.34433 3.36505 3.42148 3.43403 3.48181 3.48912 3.54910 3.56650 3.57670 3.64258 3.66167 3.72392 3.74872 3.78408 3.78625 3.79124 3.79355 3.80040 3.81198 3.81808 3.82592 3.83445 3.83835 3.84214 3.85710 3.86613 3.87476 3.87956 3.91230 3.92828 4.02357 4.03310 4.05241 4.17557 4.18071 4.19856 4.26132 4.28189 4.29197 4.30781 4.31140 4.35046 4.45747 4.61427 4.85991 4.89017 5.12502 5.27038 5.51479 5.81907 7.99088 9.83872 17.40727 17.48438 17.54913 23.61044 23.66102 23.77586 23.83067 23.87262 23.88384 23.97807 23.98284 23.98725 23.99334 24.00343 24.00545 24.01861 24.02332 24.04130 24.06453 24.08183 24.11587 24.19460 26.00533 26.26139 26.83975 35.51629 35.60350 50.04601 189.17374 215.84245 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 -0.014608 -0.057028 -0.371201 0.406870 0.101142 0.580281 -0.077357 0.595216 -0.623708 -0.666036 -0.684069 -0.531968 -0.466990 -0.481276 -0.440799 -0.436704 0.874926 -0.655905 -0.273362 -1.410932 -0.870142 1.333162 0.866406 -0.972477 0.154499 0.154750 0.153864 0.145961 0.153663 0.155171 0.155001 0.159923 0.146916 0.170899 0.165333 0.177153 0.164135 0.175985 0.169249 0.166432 0.170302 0.177728 0.159356 0.159981 0.158654 0.156735 0.255529 0.249896 0.219445 -0.00000 -4.7158 -0.8017 3.2186 5.7655 -167.6416 -148.5676 -164.7516 -7.3670 5.5418 4.5396 -7.3213 11.7526 -4.4313 -7.3670 5.5418 4.5396 -41.6789 18.8858 4.5600 5.2318 8.2987 18.4655 -8.5144 -18.3494 16.2837 31.4874 -5854.5342 -4202.3420 -1430.8289 -31.1950 -15.4035 -105.3531 11.1419 -15.8429 12.5870 -1793.6947 -1231.4719 -1026.4691 44.6500 -20.0964 -16.9611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction PyridabenCONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1782.553199 RMSD=1.739e-10 Dipole=1.1640971,0.9160153,-1.7178885 Quadrupole=-1.4545932,7.8828477,-6.4282546,-5.9624137,5.1949222,1.2064888 PG=C01 [X(C19H25Cl1N2O1S1)] 0 -1.2398744141 -2.5904794001 2.1886416918 0 -0.2900982122 -3.4125921042 -0.9049834046 0 -2.1900889726 0.179958469 2.2915960499 0 -2.0043433721 0.6693285669 0.0419225906 0 -1.7267747454 0.3000885096 -1.2144099256 0 2.9129157721 2.4840956056 -0.6858423434 0 -2.400632794 2.1340165921 0.2281279547 0 2.5571282846 1.0038822916 -0.484449566 0 4.3519010541 2.6024713249 -1.2343777329 0 1.926727947 3.1015614157 -1.7024885014 0 2.8310421154 3.2890534831 0.6219591982 0 -2.4052315138 2.8391468407 -1.1316757024 0 -1.3522298181 2.8057608289 1.1284253092 0 -3.8149267042 2.2045463848 0.8226246793 0 2.6459612377 0.1090677025 -1.566695 0 2.1222097751 0.4852524293 0.7387042572 0 1.8617855697 -1.7387016764 -0.2067143483 0 2.305753976 -1.230734955 -1.4344307389 0 1.7795820904 -0.8619038053 0.8753599809 0 -1.9046568144 -0.1817629847 1.145132632 0 1.3852018497 -3.1529656013 -0.0790060381 0 -1.0788941025 -1.8834872345 -0.4401192709 0 -1.4175178025 -1.5214180912 0.8318151501 0 -1.2926561603 -0.9039260323 -1.4504005409 0 5.071143179 2.1634807766 -0.5364018728 0 4.4631395345 2.1006276533 -2.1983699214 0 4.6124949831 3.6560942141 -1.3743279112 0 0.8988347961 3.0350708109 -1.3355797432 0 2.1644382514 4.1578140826 -1.8633949942 0 1.9764768133 2.5933625274 -2.6688071143 0 3.521362447 2.9023694278 1.3771992942 0 3.1011095316 4.3300149085 0.4239903125 0 1.8225987797 3.2825932144 1.043226428 0 -3.1318206598 2.4016094828 -1.817166332 0 -1.4232468665 2.8259435538 -1.6046936945 0 -2.685698648 3.8794916627 -0.9523243706 0 -0.3566967508 2.6964289813 0.6930278939 0 -1.3445942501 2.3921217447 2.1347117244 0 -1.5816646598 3.8716551099 1.1955109965 0 -4.5270913852 1.691276797 0.1712462674 0 -4.1094353602 3.2545294084 0.8888630258 0 -3.8688509973 1.7700165247 1.818043769 0 2.9776212272 0.4666098578 -2.5345038249 0 2.0311047483 1.1253102429 1.6060579713 0 2.3658613673 -1.8888216191 -2.2952352852 0 1.4335299153 -1.2258988561 1.8367536194 0 2.020447341 -3.8585207893 -0.6166490828 0 1.3045035865 -3.4646976002 0.9605420213 0 -1.0682903622 -1.1300622133 -2.4848174127 Gaussian 16 6-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:-1.2399,-2.5905,2.1886;-.2901,-3.4126,-.905;-2.1901,.18,2.2916;-2.0043,.6693,.0419;-1.7268,.3001,-1.2144;2.9129,2.4841,-.6858;-2.4006,2.134,.2281;2.5571,1.0039,-.4844;4.3519,2.6025,-1.2344;1.9267,3.1016,-1.7025;2.831,3.2891,.622;-2.4052,2.8391,-1.1317;-1.3522,2.8058,1.1284;-3.8149,2.2045,.8226;2.646,.1091,-1.5667;2.1222,.4853,.7387;1.8618,-1.7387,-.2067;2.3058,-1.2307,-1.4344;1.7796,-.8619,.8754;-1.9047,-.1818,1.1451;1.3852,-3.153,-.079;-1.0789,-1.8835,-.4401;-1.4175,-1.5214,.8318;-1.2927,-.9039,-1.4504;5.0711,2.1635,-.5364;4.4631,2.1006,-2.1984;4.6125,3.6561,-1.3743;.8988,3.0351,-1.3356;2.1644,4.1578,-1.8634;1.9765,2.5934,-2.6688;3.5214,2.9024,1.3772;3.1011,4.33,.424;1.8226,3.2826,1.0432;-3.1318,2.4016,-1.8172;-1.4232,2.8259,-1.6047;-2.6857,3.8795,-.9523;-.3567,2.6964,.693;-1.3446,2.3921,2.1347;-1.5817,3.8717,1.1955;-4.5271,1.6913,.1712;-4.1094,3.2545,.8889;-3.8689,1.77,1.818;2.9776,.4666,-2.5345;2.0311,1.1253,1.6061;2.3659,-1.8888,-2.2952;1.4335,-1.2259,1.8368;2.0204,-3.8585,-.6166;1.3045,-3.4647,.9605;-1.0683,-1.1301,-2.4848; 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 CONF31 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 2547.0014637005 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 -0.0673874935 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.338931 0.000000 2.930671 5.170542 0.000000 3.977331 4.527399 2.309765 0.000000 4.491460 3.992967 3.538526 1.338564 0.000000 7.159584 6.714034 6.341518 5.291735 5.155191 0.000000 5.245173 6.041785 2.849662 1.528734 2.428640 5.402934 0.000000 5.872145 5.271508 5.560697 4.603913 4.402271 1.535635 5.134624 0.000000 8.363716 7.605107 7.816565 6.765192 6.500128 1.544533 6.924961 2.517755 0.000000 7.587331 6.927087 6.437131 4.940855 4.629747 1.545121 4.836267 2.506248 2.519858 0.000000 7.320913 7.548849 6.137256 5.529951 5.751509 1.537857 5.372116 2.553659 2.496076 2.501199 0.000000 6.470194 6.603743 4.340087 2.499231 2.629442 5.348600 1.531762 5.330301 6.762056 4.377278 5.540416 0.000000 5.500554 6.628030 2.991624 2.483965 3.450732 4.646128 1.536530 4.596870 6.177481 4.342020 4.241444 2.493589 0.000000 5.611521 6.852831 2.982772 2.498920 3.483798 6.900542 1.535783 6.614614 8.431292 6.336200 6.736863 2.491836 2.553399 0.000000 6.040681 4.632537 6.186988 4.952462 4.391061 2.547140 5.726248 1.407068 3.039363 3.080707 3.864812 5.758222 5.524614 7.200205 0.000000 4.781846 4.869716 4.593539 4.189013 4.320141 2.578744 4.840993 1.397940 3.653381 3.583672 2.894369 5.434783 4.196233 6.181634 2.393887 0.000000 4.010430 2.814266 5.132300 4.561511 4.248515 4.377951 5.775400 2.842957 5.109065 5.066528 5.186953 6.326111 5.724040 6.988119 2.424609 2.430557 0.000000 5.248527 3.432093 6.007157 4.936274 4.318926 3.837837 6.019612 2.441141 4.349737 4.357099 4.993311 6.232895 6.020164 7.372801 1.388635 2.775035 1.400866 0.000000 3.718844 3.736203 4.341600 4.166219 4.244043 3.862319 5.183497 2.436148 4.803094 4.730329 4.289549 5.936214 4.829498 6.380002 2.767134 1.396746 1.395140 2.397504 0.000000 2.707907 4.153075 1.235594 1.396913 2.414801 5.802437 2.539631 4.895796 7.249727 5.793848 5.894669 3.815800 3.038215 3.073697 5.305348 4.101920 4.293907 5.047975 3.756193 0.000000 3.514206 1.885809 5.432388 5.110144 4.785094 5.871850 6.509920 4.337877 6.577328 6.484447 6.639384 7.168048 6.667672 7.520453 3.800473 3.801113 1.497860 2.525780 2.513029 4.598884 0.000000 2.726928 1.782262 3.599282 2.757841 2.405676 5.922052 4.281809 4.643224 7.088597 5.956345 6.570448 4.953856 4.952181 5.078623 4.371956 4.153025 2.953479 3.587560 3.308324 2.467949 2.795308 0.000000 1.736499 2.804297 2.371183 2.401596 2.756912 6.090983 3.833165 4.889530 7.386597 6.243286 6.421444 4.883175 4.337824 4.430628 4.992314 4.070021 3.446678 4.368423 3.264706 1.459503 3.368498 1.365129 0.000000 4.011219 2.756086 3.997841 2.282248 1.301461 5.454363 3.643373 4.403820 6.648497 5.145086 6.235434 3.917908 4.518370 4.603378 4.068463 4.287576 3.492006 3.613255 3.853515 2.762763 3.756305 1.423342 2.367572 0.000000 8.357927 7.744117 8.040984 7.254616 7.081216 2.187024 7.510846 2.769050 1.094163 3.482399 2.761660 7.530409 6.666625 8.989487 3.341201 3.624714 5.063171 4.469288 4.688326 7.549140 6.485366 7.362756 7.586384 7.123364 0.000000 8.589338 7.393356 8.253134 6.992558 6.521132 2.199541 7.280136 2.788055 1.092475 2.771489 3.468480 6.989833 6.736713 8.812695 2.769018 4.088495 5.047196 4.041768 5.042409 7.545671 6.447142 7.048316 7.542106 6.535747 1.770807 0.000000 9.271713 8.615221 8.473350 7.396559 7.174586 2.176273 7.353132 3.471404 1.094357 2.761981 2.700640 7.069283 6.524169 8.829214 4.060253 4.551995 6.167134 5.404236 5.787815 7.971831 7.645690 7.996976 8.248318 7.461259 1.772110 1.766587 0.000000 6.974312 6.570489 5.554234 3.990325 3.793236 2.186837 3.760793 2.756825 3.481530 1.093438 2.762226 3.316145 3.345324 5.250444 3.415752 3.507260 4.999051 4.492916 4.566222 4.935739 6.333034 5.376381 5.551998 4.509048 4.336648 3.784423 3.765427 0.000000 8.576002 8.015881 7.214513 5.760079 5.517678 2.179032 5.413880 3.464532 2.756764 1.094562 2.715896 4.812087 4.811028 6.839793 4.088061 4.501157 6.132299 5.407443 5.731183 6.666386 7.565630 7.003017 7.235209 6.143556 3.766591 3.102942 2.546349 1.772257 0.000000 7.798201 6.657321 6.913059 5.186221 4.592216 2.195679 5.268996 2.763154 2.774943 1.092938 3.470362 4.650005 5.054144 6.773598 2.799032 4.009551 4.984158 4.031852 4.953661 6.108245 6.330637 5.860420 6.380045 4.939916 3.782712 2.578292 3.123086 1.770286 1.769612 0.000000 7.314315 7.721032 6.392834 6.107607 6.405564 2.191187 6.081181 2.828381 2.756822 3.473761 1.093826 6.436068 4.880894 7.390240 4.151551 2.864919 5.177115 5.144465 4.177965 6.245591 6.584132 6.882545 6.652810 6.757069 2.570923 3.783441 3.054435 3.775504 3.730796 4.341926 0.000000 8.357714 8.556543 6.979090 6.293826 6.498702 2.162074 5.927051 3.490607 2.701679 2.722165 1.093494 5.912916 4.759392 7.246246 4.688964 3.979885 6.225997 5.916778 5.376448 6.777454 7.693656 7.538350 7.404295 7.086089 3.081762 3.701630 2.443850 3.102093 2.477728 3.721042 1.767312 0.000000 6.721882 7.285912 5.223642 4.741018 5.156579 2.194554 4.451887 2.840044 3.470939 2.753646 1.092916 4.775080 3.211567 5.743914 4.190570 2.829773 5.174678 5.171301 4.148118 5.089655 6.547300 6.107975 5.798411 5.783592 3.781624 4.344818 3.710471 2.563850 3.054720 3.778612 1.772542 1.764975 0.000000 6.674347 6.535473 4.764926 2.779967 2.598819 6.150247 2.188486 6.007821 7.509066 5.108033 6.503278 1.090536 3.465082 2.733855 6.221033 6.148962 6.683699 6.550392 6.482445 4.117640 7.367360 4.947001 5.034489 3.800475 8.305762 7.610475 7.857752 4.108453 5.580031 5.182351 7.397268 6.898619 5.788286 0.000000 6.615184 6.379102 4.771830 2.774889 2.573790 4.445611 2.189356 4.518655 5.791322 3.362716 4.824047 1.090052 2.734116 3.463833 4.892986 4.851867 5.794978 5.512810 5.478047 4.103608 6.779562 4.863492 4.983589 3.735343 6.614923 5.960544 6.096917 2.346960 3.835660 3.569951 5.774659 5.181466 4.213730 1.773254 0.000000 7.335980 7.675652 4.945219 3.428982 3.714882 5.776039 2.126362 5.997939 7.158082 4.737341 5.767271 1.092312 2.694542 2.689060 6.558974 6.123432 7.266336 7.159710 6.764613 4.637148 8.172538 6.004673 5.827629 5.006968 7.955267 7.471471 7.313797 3.702541 4.942807 5.131893 6.701422 5.965263 4.966211 1.769495 1.768992 0.000000 5.564914 6.314920 3.499910 2.692176 3.355277 3.554819 2.170280 3.569530 5.088675 3.334165 3.243136 2.747072 1.092067 3.495440 4.562537 3.322103 5.039998 5.199744 4.154355 3.299177 6.151883 4.772968 4.351418 4.293351 5.590794 5.652078 5.466972 2.409624 3.876476 4.093441 3.943329 3.833720 2.283759 3.753572 2.536499 3.087243 0.000000 4.983993 6.636747 2.373424 2.789812 3.967276 5.107874 2.194743 4.900067 6.621561 5.092049 4.530877 3.463246 1.088011 2.803444 5.902311 4.195678 5.729472 6.260105 4.683495 2.813862 6.565084 4.998118 4.125367 4.870283 6.953331 7.251920 7.028364 4.182019 5.604983 5.843270 4.950930 5.142595 3.466322 4.337235 3.765307 3.679758 1.773978 0.000000 6.546931 7.690285 3.898744 3.429915 4.311017 5.066169 2.150797 5.308107 6.536237 4.615221 4.487802 2.675843 1.092370 2.811717 6.297592 5.039353 6.730504 6.932748 5.814384 4.066578 7.731234 6.004143 5.407814 5.467225 7.083589 7.155042 6.709557 3.641314 4.844799 5.406233 5.197443 4.767988 3.458207 3.693270 2.993285 2.414984 1.770365 1.768423 0.000000 5.762735 6.720109 3.498792 2.724951 3.420120 7.531060 2.172805 7.147630 9.035627 6.866700 7.543087 2.741806 3.498287 1.093123 7.548279 6.781571 7.261223 7.602903 6.840222 3.366585 7.647517 5.004275 4.519647 4.452683 9.635863 9.306283 9.475302 5.789385 7.416208 7.153745 8.227921 8.075659 6.603878 2.530837 3.751704 3.072690 4.321432 3.804559 3.805090 0.000000 6.639874 7.890230 3.886456 3.439765 4.339303 7.237864 2.147586 7.168994 8.748002 6.570675 6.945693 2.675711 2.803741 1.092514 7.845959 6.820912 7.860542 8.165167 7.185105 4.090822 8.496105 6.111431 5.482641 5.540681 9.354399 9.184309 9.019720 5.484440 6.910307 7.080430 7.654513 7.305117 5.934109 3.000966 3.690138 2.409891 3.799062 3.152813 2.620019 1.770076 0.000000 5.105172 6.861616 2.360250 2.800448 3.993113 7.264414 2.194537 6.868890 8.808577 6.910564 6.973282 3.462090 2.807440 1.087466 7.527150 6.221608 7.017902 7.596634 6.302416 2.849616 7.445779 5.121645 4.220808 4.946663 9.253201 9.255428 9.256444 5.854616 7.460238 7.414687 7.489447 7.554954 5.939767 3.762562 4.337176 3.677591 3.802516 2.619001 3.167910 1.775225 1.767777 0.000000 7.031441 5.327432 7.076626 5.612400 4.888938 2.737149 6.272001 2.160601 2.853222 2.956281 4.236854 6.047476 6.134842 7.773638 1.083738 3.383189 3.395157 2.131325 3.850639 6.147906 4.654739 5.134659 5.882313 4.613991 3.354790 2.233778 3.767178 3.515077 3.838833 2.354444 4.640043 4.867631 4.697232 6.448572 5.079236 6.798842 5.148469 6.647610 6.804001 8.071035 8.349749 8.216917 0.000000 4.984556 5.682066 4.379741 4.351928 4.770502 2.806545 4.749366 2.159089 3.954260 3.855249 2.508014 5.487577 3.807755 5.996216 3.387796 1.081793 3.393726 3.856287 2.132183 4.172662 4.643304 4.786627 4.415611 4.950467 3.861317 4.619492 4.685205 3.685438 4.609876 4.520247 2.330490 3.579431 2.239224 6.324809 5.013345 6.031506 3.000606 3.644123 4.556650 6.737131 6.538668 5.938860 4.298143 0.000000 5.796448 3.362856 6.787898 5.577197 4.765415 4.691676 6.728303 3.418079 5.024090 5.044612 5.961276 6.816956 6.898171 8.042316 2.144945 3.860101 2.153729 1.085208 3.383926 5.743475 2.733391 3.912521 4.922132 3.881819 5.180077 4.508177 6.053224 5.226645 6.065382 4.514549 6.146338 6.827057 6.179320 6.990054 6.087955 7.784286 6.112820 7.191550 7.807135 8.149444 8.861265 8.317319 2.445313 4.941370 0.000000 3.022085 3.907639 3.913302 4.316512 4.650351 4.723995 5.345794 3.409161 5.710092 5.612165 4.879914 6.330265 4.951411 6.351591 3.851699 2.146632 2.149914 3.385476 1.084676 3.565396 2.717730 3.453816 3.037385 4.282656 5.509264 6.043719 6.652121 5.339051 6.573408 5.931410 4.648961 5.970335 4.594297 6.881306 6.035077 7.128255 4.460681 4.571305 5.957151 6.841991 7.190076 6.090246 4.935250 2.436904 4.287428 0.000000 4.484115 2.370783 6.518882 6.093774 5.629656 6.405472 7.494672 4.893717 6.896498 7.044897 7.299249 8.044292 7.670260 8.537206 4.127422 4.551451 2.164914 2.766844 3.356162 5.659405 1.091057 3.679380 4.402238 4.516794 6.751125 6.631745 7.985125 7.021145 8.113984 6.770531 7.206789 8.324835 7.334156 8.196117 7.584018 9.062964 7.094606 7.613411 8.718644 8.619240 9.509864 8.502470 4.827122 5.457024 2.610877 3.646142 0.000000 2.957422 2.454721 5.221820 5.374244 5.300253 6.378535 6.753523 4.860584 7.135464 7.112992 6.932396 7.607757 6.812126 7.639890 4.578016 4.039797 2.156876 3.424761 2.647167 4.594610 1.088278 3.184755 3.346985 4.372120 6.935763 7.136424 8.191465 6.905341 8.174154 7.093928 6.754821 8.017058 6.767658 7.861946 7.320739 8.574257 6.386754 6.534426 7.887157 7.823973 8.629246 7.409530 5.519950 4.691781 3.769609 2.407616 1.776289 0.000000 4.899335 2.882950 5.078259 3.240126 2.023084 5.669960 4.448530 4.658203 6.698797 5.242977 6.662240 4.401480 5.350406 5.440845 4.021698 4.814522 3.761056 3.535198 4.412831 3.843868 3.987442 2.179117 3.357852 1.082357 7.234390 6.412186 7.510779 4.747490 6.228831 4.813351 7.227765 7.460395 6.346327 4.144469 4.068242 5.482716 5.024649 5.815683 6.231015 5.194029 6.313076 5.896457 4.349854 5.606087 3.522081 4.994423 4.524913 4.790738 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:3.2574,-.8609,-1.5618;2.3663,-2.5221,1.1941;2.1136,1.8373,-1.5747;1.0998,1.7687,.4996;.8377,1.1383,1.6509;-3.7543,-.189,-.2798;.4529,3.1442,.337;-2.4705,-1.0316,-.2797;-4.984,-1.1159,-.1597;-3.7207,.7736,.9284;-3.9068,.6454,-1.5625;-.3492,3.484,1.5969;-.5094,3.0854,-.8594;1.5512,4.2021,.1539;-2.2073,-1.9062,.7906;-1.5161,-.9646,-1.2989;-.09,-2.5825,-.1781;-1.0449,-2.664,.8437;-.3459,-1.7256,-1.2489;1.8682,1.2226,-.5313;1.217,-3.3074,-.0781;2.0226,-.8038,.8689;2.3364,-.1368,-.2801;1.2725,-.0747,1.8341;-5.0268,-1.8154,-.9999;-4.9682,-1.696,.7659;-5.9021,-.5204,-.165;-2.8605,1.4456,.8654;-4.6297,1.383,.9494;-3.658,.2285,1.8737;-3.9497,.0116,-2.453;-4.8376,1.2172,-1.5141;-3.0867,1.3571,-1.6869;.2839,3.5371,2.4833;-1.1504,2.7678,1.7795;-.7977,4.4669,1.436;-1.247,2.2939,-.7104;.0093,2.9118,-1.7998;-1.0388,4.0384,-.9284;2.2328,4.1941,1.0084;1.0781,5.1856,.1048;2.1245,4.0516,-.7578;-2.9186,-1.9905,1.6039;-1.6618,-.308,-2.1462;-.8637,-3.3128,1.6945;.3782,-1.6377,-2.0516;1.1041,-4.322,.3067;1.7386,-3.3428,-1.0325;1.0079,-.533,2.7782; 0.2470954 0.1991342 0.1382138 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= 1.23D-06 NBF= 694 NBsUse= 692 1.00D-06 EigRej= 6.18D-07 NBFU= 692 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= 711 708 710 710 711 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.55319896589 -1782.55319897 1 1.776683882551e+03 -9.281401650390e+03 3.175218369549e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323575936 LenY= 11323059694 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.4523 359.14 0.0199 0.000 95 98 -0.18377 97 98 0.67415 -1782.42633060 2 Singlet-A 3.7359 331.88 0.0083 0.000 95 98 -0.42258 96 98 0.53128 97 98 -0.18036 3 Singlet-A 3.9679 312.47 0.0615 0.000 94 98 0.25386 95 98 0.47834 96 98 0.42932 97 98 0.10122 4 Singlet-A 4.0883 303.26 0.0011 0.000 93 98 0.69097 94 98 -0.11343 5 Singlet-A 4.2184 293.91 0.0579 0.000 94 98 0.64377 95 98 -0.22331 96 98 -0.13400 6 Singlet-A 4.9464 250.65 0.0096 0.000 94 100 0.11677 96 99 -0.11522 96 100 0.22536 97 99 0.47216 97 100 0.38656 97 101 0.13457 7 Singlet-A 5.0345 246.27 0.0392 0.000 92 98 -0.10946 95 99 -0.22080 95 100 0.11497 96 99 0.27887 96 100 -0.16445 97 99 0.45119 97 100 -0.27476 97 101 -0.15288 8 Singlet-A 5.1331 241.54 0.0556 0.000 94 100 -0.25836 95 99 -0.12291 95 100 -0.26007 96 99 0.30266 97 100 0.31516 97 101 -0.29146 97 102 0.16807 9 Singlet-A 5.2006 238.40 0.0226 0.000 92 98 0.53609 95 99 -0.14267 96 99 -0.24460 96 100 -0.28481 10 Singlet-A 5.2967 234.08 0.0129 0.000 88 98 -0.26824 89 98 -0.33014 93 99 0.43039 93 100 0.18210 93 101 -0.11859 96 99 0.11886 96 100 0.12583 97 100 -0.11890 97 101 0.11757 PT26267.600S Fri Sep 6 06:18:00 2024 -101.57336 -88.86228 -19.10699 -14.41383 -14.37293 -10.30186 -10.26478 -10.24215 -10.23221 -10.22686 -10.20935 -10.18496 -10.18447 -10.18058 -10.17336 -10.17334 -10.17038 -10.16965 -10.15515 -10.15470 -10.15394 -10.14973 -10.14940 -10.14796 -9.48816 -7.94814 -7.25282 -7.24327 -7.24218 -5.91231 -5.90852 -5.90149 -1.08000 -1.03225 -0.90977 -0.87484 -0.86846 -0.83079 -0.81391 -0.80230 -0.77946 -0.74822 -0.73499 -0.69537 -0.69132 -0.68402 -0.67981 -0.67899 -0.66177 -0.63380 -0.60627 -0.59361 -0.58404 -0.56428 -0.54725 -0.51148 -0.49808 -0.49007 -0.47935 -0.47020 -0.46505 -0.45444 -0.44504 -0.44381 -0.44052 -0.43626 -0.42953 -0.42504 -0.42217 -0.42165 -0.41233 -0.39559 -0.39339 -0.39036 -0.38569 -0.38371 -0.38014 -0.37375 -0.36932 -0.36410 -0.35994 -0.35653 -0.35073 -0.34695 -0.34269 -0.34077 -0.33147 -0.32501 -0.32227 -0.32035 -0.31353 -0.29963 -0.27407 -0.26261 -0.25288 -0.24661 -0.23943 -0.08337 -0.02872 -0.02624 -0.01226 -0.01024 0.00294 0.01307 0.01653 0.02044 0.02260 0.02801 0.03368 0.03505 0.03966 0.04280 0.04747 0.05256 0.05444 0.05559 0.05738 0.05779 0.06233 0.06981 0.07556 0.07602 0.07824 0.07981 0.08123 0.08544 0.08771 0.09126 0.09292 0.09575 0.10057 0.10176 0.10744 0.10845 0.11077 0.11475 0.11786 0.12035 0.12356 0.12765 0.13046 0.13141 0.13497 0.13698 0.14013 0.14199 0.14464 0.14905 0.15019 0.15415 0.15700 0.15967 0.16414 0.16595 0.16603 0.16843 0.17088 0.17281 0.17387 0.17960 0.18117 0.18668 0.18871 0.19221 0.19318 0.19716 0.19794 0.19935 0.20178 0.20565 0.20889 0.21202 0.21377 0.21500 0.21917 0.21969 0.22215 0.22419 0.22865 0.22987 0.23233 0.23323 0.23651 0.23823 0.24032 0.24096 0.24485 0.25148 0.25366 0.25392 0.25584 0.25924 0.26026 0.26231 0.26304 0.26573 0.27094 0.27161 0.27557 0.27686 0.27829 0.28003 0.28232 0.28479 0.28652 0.28848 0.29338 0.30070 0.30093 0.30545 0.30629 0.31229 0.31474 0.31589 0.31952 0.32232 0.32455 0.32976 0.33277 0.33544 0.33763 0.34041 0.34421 0.35120 0.35431 0.35861 0.35894 0.36301 0.36858 0.36971 0.37297 0.37554 0.38198 0.38595 0.39168 0.39766 0.40197 0.40669 0.40808 0.41824 0.42107 0.42847 0.43636 0.43977 0.44950 0.45811 0.46892 0.47059 0.47704 0.48416 0.49120 0.49625 0.50247 0.50859 0.51417 0.52389 0.52870 0.53339 0.53635 0.54376 0.55181 0.55511 0.55910 0.56415 0.56872 0.57077 0.57529 0.57957 0.58147 0.58956 0.59184 0.59653 0.60003 0.60658 0.61124 0.61636 0.62507 0.62996 0.63475 0.63639 0.64666 0.65467 0.65559 0.65764 0.66401 0.66717 0.67419 0.67668 0.67941 0.68193 0.68551 0.68823 0.69559 0.69849 0.70308 0.70732 0.71334 0.71708 0.72370 0.72889 0.73054 0.73554 0.73846 0.74161 0.74407 0.74743 0.75228 0.75981 0.76423 0.76728 0.77023 0.77181 0.77754 0.78387 0.78709 0.79699 0.79750 0.80143 0.80641 0.81053 0.81588 0.82284 0.83557 0.84456 0.84879 0.85175 0.85749 0.86064 0.86346 0.87624 0.87861 0.88524 0.89079 0.89912 0.90165 0.90800 0.91417 0.92176 0.92683 0.93098 0.93731 0.94396 0.94985 0.95502 0.96336 0.96944 0.97839 0.98200 0.99078 0.99836 1.00353 1.01775 1.02131 1.03000 1.03764 1.04411 1.05326 1.06873 1.07256 1.07989 1.08425 1.08573 1.09384 1.10763 1.12112 1.12595 1.14017 1.14696 1.15144 1.16633 1.17118 1.17954 1.18889 1.19037 1.19853 1.20728 1.21526 1.22718 1.23446 1.24910 1.25240 1.26314 1.27282 1.27841 1.29505 1.30471 1.31394 1.32820 1.34118 1.35934 1.36746 1.37849 1.38844 1.40585 1.41920 1.42909 1.45109 1.46073 1.46322 1.46650 1.47865 1.48132 1.48297 1.48496 1.49793 1.51046 1.51157 1.51428 1.52815 1.52884 1.53170 1.53316 1.54863 1.55486 1.55847 1.56720 1.57111 1.57790 1.58263 1.58560 1.59465 1.59879 1.60452 1.61079 1.61635 1.62970 1.63899 1.64458 1.64778 1.65475 1.66247 1.66856 1.67261 1.68269 1.68535 1.68622 1.69451 1.70040 1.70382 1.71254 1.71936 1.72399 1.72829 1.73392 1.73799 1.75457 1.75644 1.76649 1.77248 1.77339 1.78497 1.79359 1.79502 1.79801 1.80223 1.81431 1.81655 1.82282 1.83372 1.83805 1.85232 1.85946 1.86424 1.87298 1.87481 1.88657 1.90236 1.91863 1.92028 1.93438 1.94248 1.95109 1.95535 1.96365 1.97089 1.98505 1.98654 2.00375 2.00750 2.01465 2.02741 2.03248 2.03835 2.04546 2.04863 2.06311 2.06656 2.07099 2.08725 2.09211 2.10495 2.11099 2.12084 2.13382 2.13916 2.14956 2.15957 2.17406 2.17577 2.20067 2.20862 2.21857 2.22311 2.23195 2.23835 2.24817 2.25984 2.26579 2.27218 2.30160 2.31415 2.33263 2.33776 2.34809 2.35223 2.37656 2.39208 2.40044 2.43003 2.43860 2.44331 2.45246 2.45664 2.46207 2.47367 2.48516 2.49483 2.50852 2.50955 2.51813 2.52782 2.53456 2.54490 2.54834 2.55081 2.55493 2.56062 2.56262 2.56869 2.57106 2.57882 2.58354 2.59737 2.60319 2.61108 2.61614 2.62581 2.63062 2.63599 2.64927 2.66425 2.67007 2.68030 2.68642 2.69336 2.69504 2.71020 2.72570 2.73547 2.74581 2.75851 2.76444 2.77065 2.78012 2.79015 2.79261 2.80009 2.80937 2.81479 2.81639 2.83486 2.83804 2.83961 2.85715 2.87185 2.87777 2.88691 2.89513 2.90522 2.91165 2.92421 2.93874 2.94417 2.95573 2.96293 2.98038 2.98829 2.99318 3.00845 3.01434 3.03579 3.05168 3.06484 3.07900 3.10352 3.11647 3.12529 3.13338 3.16599 3.18781 3.19223 3.21002 3.21678 3.22112 3.23528 3.25302 3.26962 3.28999 3.30581 3.31991 3.34433 3.36505 3.42148 3.43403 3.48181 3.48912 3.54910 3.56650 3.57670 3.64258 3.66167 3.72392 3.74872 3.78408 3.78625 3.79124 3.79355 3.80040 3.81198 3.81808 3.82592 3.83445 3.83835 3.84214 3.85710 3.86613 3.87476 3.87956 3.91230 3.92828 4.02357 4.03310 4.05241 4.17557 4.18071 4.19856 4.26132 4.28189 4.29197 4.30781 4.31140 4.35046 4.45747 4.61427 4.85991 4.89017 5.12502 5.27038 5.51479 5.81907 7.99088 9.83872 17.40727 17.48438 17.54913 23.61044 23.66102 23.77586 23.83067 23.87262 23.88384 23.97807 23.98284 23.98725 23.99334 24.00343 24.00545 24.01861 24.02332 24.04130 24.06453 24.08183 24.11587 24.19460 26.00533 26.26139 26.83975 35.51629 35.60350 50.04601 189.17374 215.84245 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 -0.014608 -0.057028 -0.371201 0.406870 0.101142 0.580281 -0.077357 0.595216 -0.623708 -0.666036 -0.684069 -0.531968 -0.466990 -0.481276 -0.440799 -0.436704 0.874926 -0.655905 -0.273362 -1.410932 -0.870142 1.333162 0.866406 -0.972477 0.154499 0.154750 0.153864 0.145961 0.153663 0.155171 0.155001 0.159923 0.146916 0.170899 0.165333 0.177153 0.164135 0.175985 0.169249 0.166432 0.170302 0.177728 0.159356 0.159981 0.158654 0.156735 0.255529 0.249896 0.219445 -0.00000 -4.7158 -0.8017 3.2186 5.7655 -167.6416 -148.5676 -164.7516 -7.3670 5.5418 4.5396 -7.3213 11.7526 -4.4313 -7.3670 5.5418 4.5396 -41.6789 18.8858 4.5600 5.2318 8.2987 18.4655 -8.5144 -18.3494 16.2837 31.4874 -5854.5342 -4202.3420 -1430.8289 -31.1950 -15.4035 -105.3531 11.1419 -15.8429 12.5870 -1793.6947 -1231.4719 -1026.4691 44.6500 -20.0964 -16.9611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-06T00:00:00.000 0 Electronic spectrum Pyridaben CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1782.553199 RMSD=4.847e-09 PG=C01 [X(C19H25Cl1N2O1S1)] 0 -1.2398744141 -2.5904794001 2.1886416918 0 -0.2900982122 -3.4125921042 -0.9049834046 0 -2.1900889726 0.179958469 2.2915960499 0 -2.0043433721 0.6693285669 0.0419225906 0 -1.7267747454 0.3000885096 -1.2144099256 0 2.9129157721 2.4840956056 -0.6858423434 0 -2.400632794 2.1340165921 0.2281279547 0 2.5571282846 1.0038822916 -0.484449566 0 4.3519010541 2.6024713249 -1.2343777329 0 1.926727947 3.1015614157 -1.7024885014 0 2.8310421154 3.2890534831 0.6219591982 0 -2.4052315138 2.8391468407 -1.1316757024 0 -1.3522298181 2.8057608289 1.1284253092 0 -3.8149267042 2.2045463848 0.8226246793 0 2.6459612377 0.1090677025 -1.566695 0 2.1222097751 0.4852524293 0.7387042572 0 1.8617855697 -1.7387016764 -0.2067143483 0 2.305753976 -1.230734955 -1.4344307389 0 1.7795820904 -0.8619038053 0.8753599809 0 -1.9046568144 -0.1817629847 1.145132632 0 1.3852018497 -3.1529656013 -0.0790060381 0 -1.0788941025 -1.8834872345 -0.4401192709 0 -1.4175178025 -1.5214180912 0.8318151501 0 -1.2926561603 -0.9039260323 -1.4504005409 0 5.071143179 2.1634807766 -0.5364018728 0 4.4631395345 2.1006276533 -2.1983699214 0 4.6124949831 3.6560942141 -1.3743279112 0 0.8988347961 3.0350708109 -1.3355797432 0 2.1644382514 4.1578140826 -1.8633949942 0 1.9764768133 2.5933625274 -2.6688071143 0 3.521362447 2.9023694278 1.3771992942 0 3.1011095316 4.3300149085 0.4239903125 0 1.8225987797 3.2825932144 1.043226428 0 -3.1318206598 2.4016094828 -1.817166332 0 -1.4232468665 2.8259435538 -1.6046936945 0 -2.685698648 3.8794916627 -0.9523243706 0 -0.3566967508 2.6964289813 0.6930278939 0 -1.3445942501 2.3921217447 2.1347117244 0 -1.5816646598 3.8716551099 1.1955109965 0 -4.5270913852 1.691276797 0.1712462674 0 -4.1094353602 3.2545294084 0.8888630258 0 -3.8688509973 1.7700165247 1.818043769 0 2.9776212272 0.4666098578 -2.5345038249 0 2.0311047483 1.1253102429 1.6060579713 0 2.3658613673 -1.8888216191 -2.2952352852 0 1.4335299153 -1.2258988561 1.8367536194 0 2.020447341 -3.8585207893 -0.6166490828 0 1.3045035865 -3.4646976002 0.9605420213 0 -1.0682903622 -1.1300622133 -2.4848174127 Gaussian 16 6-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:-1.2399,-2.5905,2.1886;-.2901,-3.4126,-.905;-2.1901,.18,2.2916;-2.0043,.6693,.0419;-1.7268,.3001,-1.2144;2.9129,2.4841,-.6858;-2.4006,2.134,.2281;2.5571,1.0039,-.4844;4.3519,2.6025,-1.2344;1.9267,3.1016,-1.7025;2.831,3.2891,.622;-2.4052,2.8391,-1.1317;-1.3522,2.8058,1.1284;-3.8149,2.2045,.8226;2.646,.1091,-1.5667;2.1222,.4853,.7387;1.8618,-1.7387,-.2067;2.3058,-1.2307,-1.4344;1.7796,-.8619,.8754;-1.9047,-.1818,1.1451;1.3852,-3.153,-.079;-1.0789,-1.8835,-.4401;-1.4175,-1.5214,.8318;-1.2927,-.9039,-1.4504;5.0711,2.1635,-.5364;4.4631,2.1006,-2.1984;4.6125,3.6561,-1.3743;.8988,3.0351,-1.3356;2.1644,4.1578,-1.8634;1.9765,2.5934,-2.6688;3.5214,2.9024,1.3772;3.1011,4.33,.424;1.8226,3.2826,1.0432;-3.1318,2.4016,-1.8172;-1.4232,2.8259,-1.6047;-2.6857,3.8795,-.9523;-.3567,2.6964,.693;-1.3446,2.3921,2.1347;-1.5817,3.8717,1.1955;-4.5271,1.6913,.1712;-4.1094,3.2545,.8889;-3.8689,1.77,1.818;2.9776,.4666,-2.5345;2.0311,1.1253,1.6061;2.3659,-1.8888,-2.2952;1.4335,-1.2259,1.8368;2.0204,-3.8585,-.6166;1.3045,-3.4647,.9605;-1.0683,-1.1301,-2.4848; 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 CONF31 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 2547.0014637005 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 -0.0673874935 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.338931 0.000000 2.930671 5.170542 0.000000 3.977331 4.527399 2.309765 0.000000 4.491460 3.992967 3.538526 1.338564 0.000000 7.159584 6.714034 6.341518 5.291735 5.155191 0.000000 5.245173 6.041785 2.849662 1.528734 2.428640 5.402934 0.000000 5.872145 5.271508 5.560697 4.603913 4.402271 1.535635 5.134624 0.000000 8.363716 7.605107 7.816565 6.765192 6.500128 1.544533 6.924961 2.517755 0.000000 7.587331 6.927087 6.437131 4.940855 4.629747 1.545121 4.836267 2.506248 2.519858 0.000000 7.320913 7.548849 6.137256 5.529951 5.751509 1.537857 5.372116 2.553659 2.496076 2.501199 0.000000 6.470194 6.603743 4.340087 2.499231 2.629442 5.348600 1.531762 5.330301 6.762056 4.377278 5.540416 0.000000 5.500554 6.628030 2.991624 2.483965 3.450732 4.646128 1.536530 4.596870 6.177481 4.342020 4.241444 2.493589 0.000000 5.611521 6.852831 2.982772 2.498920 3.483798 6.900542 1.535783 6.614614 8.431292 6.336200 6.736863 2.491836 2.553399 0.000000 6.040681 4.632537 6.186988 4.952462 4.391061 2.547140 5.726248 1.407068 3.039363 3.080707 3.864812 5.758222 5.524614 7.200205 0.000000 4.781846 4.869716 4.593539 4.189013 4.320141 2.578744 4.840993 1.397940 3.653381 3.583672 2.894369 5.434783 4.196233 6.181634 2.393887 0.000000 4.010430 2.814266 5.132300 4.561511 4.248515 4.377951 5.775400 2.842957 5.109065 5.066528 5.186953 6.326111 5.724040 6.988119 2.424609 2.430557 0.000000 5.248527 3.432093 6.007157 4.936274 4.318926 3.837837 6.019612 2.441141 4.349737 4.357099 4.993311 6.232895 6.020164 7.372801 1.388635 2.775035 1.400866 0.000000 3.718844 3.736203 4.341600 4.166219 4.244043 3.862319 5.183497 2.436148 4.803094 4.730329 4.289549 5.936214 4.829498 6.380002 2.767134 1.396746 1.395140 2.397504 0.000000 2.707907 4.153075 1.235594 1.396913 2.414801 5.802437 2.539631 4.895796 7.249727 5.793848 5.894669 3.815800 3.038215 3.073697 5.305348 4.101920 4.293907 5.047975 3.756193 0.000000 3.514206 1.885809 5.432388 5.110144 4.785094 5.871850 6.509920 4.337877 6.577328 6.484447 6.639384 7.168048 6.667672 7.520453 3.800473 3.801113 1.497860 2.525780 2.513029 4.598884 0.000000 2.726928 1.782262 3.599282 2.757841 2.405676 5.922052 4.281809 4.643224 7.088597 5.956345 6.570448 4.953856 4.952181 5.078623 4.371956 4.153025 2.953479 3.587560 3.308324 2.467949 2.795308 0.000000 1.736499 2.804297 2.371183 2.401596 2.756912 6.090983 3.833165 4.889530 7.386597 6.243286 6.421444 4.883175 4.337824 4.430628 4.992314 4.070021 3.446678 4.368423 3.264706 1.459503 3.368498 1.365129 0.000000 4.011219 2.756086 3.997841 2.282248 1.301461 5.454363 3.643373 4.403820 6.648497 5.145086 6.235434 3.917908 4.518370 4.603378 4.068463 4.287576 3.492006 3.613255 3.853515 2.762763 3.756305 1.423342 2.367572 0.000000 8.357927 7.744117 8.040984 7.254616 7.081216 2.187024 7.510846 2.769050 1.094163 3.482399 2.761660 7.530409 6.666625 8.989487 3.341201 3.624714 5.063171 4.469288 4.688326 7.549140 6.485366 7.362756 7.586384 7.123364 0.000000 8.589338 7.393356 8.253134 6.992558 6.521132 2.199541 7.280136 2.788055 1.092475 2.771489 3.468480 6.989833 6.736713 8.812695 2.769018 4.088495 5.047196 4.041768 5.042409 7.545671 6.447142 7.048316 7.542106 6.535747 1.770807 0.000000 9.271713 8.615221 8.473350 7.396559 7.174586 2.176273 7.353132 3.471404 1.094357 2.761981 2.700640 7.069283 6.524169 8.829214 4.060253 4.551995 6.167134 5.404236 5.787815 7.971831 7.645690 7.996976 8.248318 7.461259 1.772110 1.766587 0.000000 6.974312 6.570489 5.554234 3.990325 3.793236 2.186837 3.760793 2.756825 3.481530 1.093438 2.762226 3.316145 3.345324 5.250444 3.415752 3.507260 4.999051 4.492916 4.566222 4.935739 6.333034 5.376381 5.551998 4.509048 4.336648 3.784423 3.765427 0.000000 8.576002 8.015881 7.214513 5.760079 5.517678 2.179032 5.413880 3.464532 2.756764 1.094562 2.715896 4.812087 4.811028 6.839793 4.088061 4.501157 6.132299 5.407443 5.731183 6.666386 7.565630 7.003017 7.235209 6.143556 3.766591 3.102942 2.546349 1.772257 0.000000 7.798201 6.657321 6.913059 5.186221 4.592216 2.195679 5.268996 2.763154 2.774943 1.092938 3.470362 4.650005 5.054144 6.773598 2.799032 4.009551 4.984158 4.031852 4.953661 6.108245 6.330637 5.860420 6.380045 4.939916 3.782712 2.578292 3.123086 1.770286 1.769612 0.000000 7.314315 7.721032 6.392834 6.107607 6.405564 2.191187 6.081181 2.828381 2.756822 3.473761 1.093826 6.436068 4.880894 7.390240 4.151551 2.864919 5.177115 5.144465 4.177965 6.245591 6.584132 6.882545 6.652810 6.757069 2.570923 3.783441 3.054435 3.775504 3.730796 4.341926 0.000000 8.357714 8.556543 6.979090 6.293826 6.498702 2.162074 5.927051 3.490607 2.701679 2.722165 1.093494 5.912916 4.759392 7.246246 4.688964 3.979885 6.225997 5.916778 5.376448 6.777454 7.693656 7.538350 7.404295 7.086089 3.081762 3.701630 2.443850 3.102093 2.477728 3.721042 1.767312 0.000000 6.721882 7.285912 5.223642 4.741018 5.156579 2.194554 4.451887 2.840044 3.470939 2.753646 1.092916 4.775080 3.211567 5.743914 4.190570 2.829773 5.174678 5.171301 4.148118 5.089655 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6.231015 5.194029 6.313076 5.896457 4.349854 5.606087 3.522081 4.994423 4.524913 4.790738 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:3.2574,-.8609,-1.5618;2.3663,-2.5221,1.1941;2.1136,1.8373,-1.5747;1.0998,1.7687,.4996;.8377,1.1383,1.6509;-3.7543,-.189,-.2798;.4529,3.1442,.337;-2.4705,-1.0316,-.2797;-4.984,-1.1159,-.1597;-3.7207,.7736,.9284;-3.9068,.6454,-1.5625;-.3492,3.484,1.5969;-.5094,3.0854,-.8594;1.5512,4.2021,.1539;-2.2073,-1.9062,.7906;-1.5161,-.9646,-1.2989;-.09,-2.5825,-.1781;-1.0449,-2.664,.8437;-.3459,-1.7256,-1.2489;1.8682,1.2226,-.5313;1.217,-3.3074,-.0781;2.0226,-.8038,.8689;2.3364,-.1368,-.2801;1.2725,-.0747,1.8341;-5.0268,-1.8154,-.9999;-4.9682,-1.696,.7659;-5.9021,-.5204,-.165;-2.8605,1.4456,.8654;-4.6297,1.383,.9494;-3.658,.2285,1.8737;-3.9497,.0116,-2.453;-4.8376,1.2172,-1.5141;-3.0867,1.3571,-1.6869;.2839,3.5371,2.4833;-1.1504,2.7678,1.7795;-.7977,4.4669,1.436;-1.247,2.2939,-.7104;.0093,2.9118,-1.7998;-1.0388,4.0384,-.9284;2.2328,4.1941,1.0084;1.0781,5.1856,.1048;2.1245,4.0516,-.7578;-2.9186,-1.9905,1.6039;-1.6618,-.308,-2.1462;-.8637,-3.3128,1.6945;.3782,-1.6377,-2.0516;1.1041,-4.322,.3067;1.7386,-3.3428,-1.0325;1.0079,-.533,2.7782; 0.2470954 0.1991342 0.1382138 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= 1.01D-06 NBF= 1177 NBsUse= 1172 1.00D-06 EigRej= 9.09D-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= 1302 1299 1302 1302 1302 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1782.55971295178 -1782.62459156620 -0.064878614414 -1782.62441979673 0.000171769462 -1782.62496517487 -0.000545378136 -1782.62499882578 -0.000033650913 -1782.62500283656 -0.000004010773 -1782.62500337617 -0.000000539616 -1782.62500339843 -0.000000022262 -1782.62500340970 -0.000000011264 -1782.62500341058 -0.000000000880 -1782.62500341056 0.000000000016 -1782.62500341050 0.000000000057 -1782.62500341 12 1.776415669915e+03 -9.281564100921e+03 3.175577228270e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321107880 LenY= 11319361518 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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0.77309 0.77957 0.78561 0.79021 0.79091 0.79754 0.80455 0.80750 0.81094 0.81300 0.81692 0.82140 0.82710 0.82907 0.83339 0.83620 0.83694 0.84195 0.85066 0.85332 0.85889 0.86294 0.86546 0.86795 0.87691 0.88156 0.88657 0.88869 0.89841 0.90074 0.90482 0.90886 0.91407 0.91958 0.92132 0.92489 0.93612 0.94142 0.94362 0.95302 0.95491 0.96000 0.96586 0.97121 0.97677 0.98330 0.98778 0.99232 1.00559 1.00887 1.00954 1.01271 1.01433 1.02401 1.02654 1.03142 1.03779 1.04002 1.04123 1.04544 1.04720 1.05362 1.05734 1.06267 1.06733 1.07597 1.08310 1.08410 1.08827 1.09350 1.09869 1.09995 1.10277 1.10931 1.11290 1.12096 1.12208 1.12403 1.12763 1.13501 1.13813 1.14789 1.14830 1.15416 1.15794 1.16299 1.16771 1.17501 1.17957 1.18042 1.18339 1.18649 1.19062 1.19648 1.20089 1.20262 1.20497 1.20915 1.21662 1.21760 1.22158 1.22560 1.22994 1.23773 1.24159 1.24636 1.24910 1.25132 1.25484 1.25902 1.26487 1.26989 1.27096 1.27165 1.27750 1.28335 1.28772 1.28862 1.29736 1.29935 1.30332 1.30527 1.31266 1.31769 1.31908 1.32275 1.33095 1.33524 1.34042 1.34303 1.35112 1.35280 1.36038 1.36382 1.36852 1.36910 1.37348 1.37945 1.38414 1.38781 1.39222 1.40096 1.40378 1.41242 1.41453 1.42129 1.42221 1.42816 1.43390 1.44006 1.44031 1.44740 1.45316 1.45395 1.45922 1.46278 1.46475 1.46992 1.47137 1.47587 1.48273 1.48828 1.49130 1.49875 1.50600 1.50769 1.50902 1.51453 1.51944 1.52293 1.53009 1.53212 1.53488 1.54317 1.54485 1.54626 1.55371 1.55632 1.56385 1.56952 1.57035 1.57584 1.57881 1.58398 1.58638 1.58822 1.59069 1.60149 1.60507 1.60903 1.61729 1.61964 1.62226 1.62761 1.64509 1.65105 1.65728 1.66404 1.67526 1.68007 1.68652 1.68759 1.69583 1.69799 1.70338 1.71705 1.72357 1.72782 1.73459 1.73655 1.74109 1.74936 1.75327 1.75953 1.76103 1.77236 1.78442 1.79571 1.80374 1.80863 1.81490 1.82055 1.82570 1.83171 1.83808 1.84412 1.84942 1.85654 1.86122 1.86886 1.87587 1.88131 1.89129 1.89331 1.89615 1.90272 1.90800 1.91109 1.92128 1.92894 1.93073 1.94064 1.95048 1.96106 1.96452 1.97681 1.97973 1.98865 1.99860 2.01086 2.02768 2.03063 2.03388 2.04478 2.04968 2.05663 2.05908 2.06518 2.07515 2.07877 2.08076 2.09302 2.10089 2.10625 2.11241 2.11519 2.12738 2.13025 2.13625 2.14140 2.14647 2.15164 2.16190 2.16515 2.17038 2.17247 2.18487 2.18817 2.19735 2.20403 2.21150 2.22134 2.22613 2.23495 2.24122 2.24332 2.24975 2.25562 2.26325 2.27417 2.28527 2.29737 2.30572 2.30994 2.32635 2.32762 2.34747 2.34898 2.35407 2.36528 2.36945 2.38300 2.39111 2.39999 2.40892 2.41976 2.42731 2.43481 2.44850 2.46224 2.48186 2.48699 2.50959 2.51418 2.52158 2.52764 2.53051 2.53292 2.54156 2.55013 2.55996 2.57418 2.57960 2.59303 2.60079 2.60846 2.61613 2.63593 2.65863 2.69825 2.70094 2.71299 2.72810 2.74042 2.76143 2.77951 2.78819 2.80000 2.80485 2.80517 2.82684 2.83725 2.84384 2.85414 2.86331 2.86954 2.87132 2.87764 2.87994 2.88751 2.89150 2.89689 2.90335 2.90583 2.90915 2.91379 2.92881 2.93310 2.93875 2.94449 2.95079 2.95155 2.95543 2.96516 2.96851 2.97470 2.98204 2.99332 2.99726 3.00181 3.00506 3.00833 3.01577 3.02029 3.03632 3.03807 3.04751 3.05018 3.05652 3.06561 3.07108 3.08312 3.08774 3.09212 3.09979 3.10704 3.11723 3.12917 3.13433 3.14025 3.14699 3.14850 3.14951 3.15375 3.16287 3.16811 3.17514 3.18369 3.19220 3.19471 3.19986 3.21065 3.21149 3.21560 3.22906 3.23567 3.24001 3.24364 3.24993 3.26043 3.26897 3.27443 3.27771 3.28133 3.29127 3.29545 3.29778 3.30196 3.30686 3.30926 3.31268 3.32142 3.32343 3.33078 3.33304 3.34131 3.34868 3.35883 3.36412 3.37044 3.37761 3.38673 3.38775 3.40197 3.40846 3.40921 3.42131 3.42647 3.43364 3.44199 3.44295 3.45563 3.46247 3.46905 3.47347 3.48562 3.49193 3.49625 3.50264 3.50724 3.50783 3.51663 3.52168 3.53928 3.54324 3.54780 3.56183 3.57297 3.57829 3.58632 3.59152 3.60218 3.60833 3.61810 3.62265 3.64248 3.64269 3.65632 3.66292 3.66871 3.67604 3.67816 3.70501 3.71505 3.72028 3.74058 3.74922 3.75652 3.77648 3.78213 3.78446 3.80022 3.82022 3.82581 3.83269 3.84293 3.85486 3.85717 3.86824 3.87710 3.88434 3.88658 3.89222 3.91305 3.91788 3.93082 3.94052 3.94337 3.94640 3.95785 3.96377 3.96560 3.98086 3.98878 3.99526 3.99972 4.00986 4.01488 4.02836 4.04471 4.05553 4.06452 4.08971 4.09256 4.10228 4.11531 4.12247 4.13729 4.15235 4.15581 4.17497 4.18002 4.19494 4.23058 4.23356 4.24892 4.25367 4.27500 4.27905 4.28391 4.28928 4.29925 4.30330 4.32375 4.33045 4.33767 4.34944 4.35690 4.36493 4.37505 4.37706 4.37938 4.38527 4.39261 4.39862 4.40142 4.40364 4.40974 4.41130 4.41445 4.41925 4.42908 4.43849 4.44799 4.45522 4.46231 4.46585 4.46861 4.47840 4.48681 4.49537 4.50489 4.51553 4.52106 4.52882 4.53295 4.53797 4.54331 4.55355 4.55953 4.56787 4.57461 4.58289 4.58651 4.60157 4.60481 4.61117 4.61663 4.62797 4.63859 4.64159 4.64672 4.65434 4.66331 4.66672 4.67097 4.67545 4.68781 4.69130 4.71159 4.72911 4.73723 4.73931 4.75940 4.76090 4.77639 4.78481 4.79056 4.80484 4.80858 4.81888 4.82591 4.82726 4.84531 4.85868 4.87176 4.88617 4.90423 4.92547 4.92750 4.93957 4.96157 4.97801 5.00624 5.01862 5.03121 5.04622 5.08454 5.09463 5.12748 5.13525 5.14238 5.16369 5.17740 5.20297 5.24227 5.25405 5.32151 5.33906 5.36901 5.38980 5.39868 5.42016 5.44553 5.46146 5.48098 5.48308 5.48882 5.50440 5.51965 5.54501 5.57370 5.59407 5.60601 5.68397 5.73279 5.76024 5.76909 5.78598 5.81323 5.82711 5.83251 5.84055 5.84188 5.84744 5.85337 5.85916 5.86823 5.89137 5.89886 5.90830 5.91503 5.91773 5.95170 5.96465 5.97990 6.00601 6.05200 6.06656 6.11676 6.20276 6.27950 6.59209 6.72631 6.89641 7.01999 7.13771 7.14890 7.18160 7.18779 7.19718 7.21408 7.22200 7.23372 7.24850 7.26157 7.27457 7.27967 7.28566 7.28679 7.28829 7.30514 7.32198 7.32797 7.32872 7.33466 7.34153 7.35025 7.36405 7.36677 7.37350 7.39443 7.40754 7.41830 7.45851 7.46833 7.48353 7.49961 7.51879 7.52158 7.54694 7.56256 7.56766 7.57449 7.59899 7.61061 7.61714 7.63371 7.66059 7.66559 7.67442 7.69513 7.70446 7.71262 7.72696 7.76023 7.77226 7.79339 7.80452 7.82577 7.83701 7.85824 7.86898 7.89050 7.90022 7.91120 7.92081 7.96985 7.98180 7.98440 7.99233 8.00235 8.02291 8.03024 8.03495 8.04326 8.07948 8.10976 8.14763 8.15485 8.20439 8.27143 8.29245 8.29738 8.32950 8.33862 8.35112 8.36064 8.38460 8.41111 8.43709 8.45112 8.49104 8.60956 8.64859 8.65714 8.68624 8.71781 8.72964 8.76965 8.94391 9.39537 10.14261 10.21292 10.45182 10.51021 10.53272 10.85613 10.86520 10.98954 11.09447 11.48613 11.93310 14.45605 14.49255 14.67767 14.83828 15.10773 17.64284 17.93307 17.96444 24.08764 24.27083 24.30748 24.33818 24.40960 24.41450 24.42293 24.45707 24.46122 24.52277 24.53286 24.95497 25.00771 25.14754 25.18686 25.35220 25.43552 25.55779 25.78594 26.36939 27.21933 28.56147 36.11376 36.30100 50.46091 189.68939 216.16825 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 -0.977007 -0.404676 -0.888361 0.032719 -0.541970 -0.390499 -0.660425 0.991939 -0.386162 -0.614730 -0.494092 -0.291619 -0.425741 -0.234303 -0.565042 -0.526365 0.762010 -0.623616 -0.283834 0.021142 -0.224045 0.785102 1.886639 -0.486113 0.154291 0.165540 0.159289 0.263046 0.157560 0.165126 0.165341 0.152378 0.196478 0.175339 0.207029 0.173210 0.356948 0.186864 0.172580 0.162339 0.172691 0.186987 0.155802 0.157138 0.153639 0.141811 0.193482 0.160584 0.203554 -0.00000 -4.6410 -0.7785 3.2050 5.6935 -167.0506 -148.2941 -164.4835 -7.1605 5.6525 4.6200 -7.1078 11.6486 -4.5408 -7.1605 5.6525 4.6200 -38.6326 18.0214 4.4331 5.7324 8.0243 18.5898 -7.9376 -17.9192 15.9068 30.7613 -5842.1196 -4199.7176 -1430.2650 -30.9002 -13.9366 -103.3779 12.6962 -15.6260 12.4481 -1790.1413 -1230.1355 -1024.7910 44.0061 -19.0861 -16.3271 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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) GINC-FUENLABRADA ALCAMI 2024-09-06T00:00:00.000 0 Single Point Pyridaben CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1782.6250034 RMSD=4.505e-09 Dipole=1.1388324,0.9036129,-1.7041743 Quadrupole=-1.2196861,7.7589888,-6.5393026,-5.8570418,5.1978777,1.1894752 PG=C01 [X(C19H25Cl1N2O1S1)] 0 -1.2398744141 -2.5904794001 2.1886416918 0 -0.2900982122 -3.4125921042 -0.9049834046 0 -2.1900889726 0.179958469 2.2915960499 0 -2.0043433721 0.6693285669 0.0419225906 0 -1.7267747454 0.3000885096 -1.2144099256 0 2.9129157721 2.4840956056 -0.6858423434 0 -2.400632794 2.1340165921 0.2281279547 0 2.5571282846 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