Gaussian 16 GINC-CIBELES2-326 VALENTIN Optimization Deltamethrin-trans/ CONF39 water EM64L-G16RevC.01 10-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 126 126 782 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Br2NO3)] C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 486.0482999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3951,-.2889,2.3393;-3.0001,2.2083,3.38;2.0883,1.1428,-.7617;2.6308,3.2327,-1.3153;1.497,-3.8378,-1.5331;3.8314,1.0158,-3.6786;-.7472,2.2917,-1.4857;-.5929,1.7872,-.0755;.4058,2.7819,-.6332;-.5032,1.3064,-2.6033;-1.8025,3.3147,-1.8268;-1.473,2.2307,1.0122;1.8076,2.4371,-.9343;-1.8796,1.5027,2.0471;3.38,.6722,-1.1229;3.407,-.7986,-.7963;3.619,.8883,-2.5554;2.454,-1.6293,-1.3742;4.3337,-1.2985,.1042;2.4114,-2.9656,-1.0114;4.3007,-2.649,.4295;3.3376,-3.4829,-.1121;.2646,-3.368,-1.9279;-.5053,-2.5628,-1.0973;-.2075,-3.7683,-3.1674;-1.7545,-2.1439,-1.5292;-1.4674,-3.3552,-3.5807;-2.2411,-2.5374,-2.7698;-.2424,.7642,-.0123;.3074,3.8081,-.2968;-.0848,1.8117,-3.4757;-1.4501,.8566,-2.9061;.1657,.4931,-2.328;-2.7689,2.8303,-1.9748;-1.5403,3.8211,-2.7569;-1.9222,4.0821,-1.0634;-1.8143,3.2597,.9733;4.162,1.202,-.5709;1.7475,-1.2304,-2.0928;5.0693,-.6434,.5522;5.02,-3.0517,1.1295;3.2999,-4.5299,.1594;-.1332,-2.2625,-.1258;.4026,-4.3988,-3.8016;-2.355,-1.5116,-.8881;-1.8388,-3.6703,-4.5469;-3.2185,-2.2112,-3.0987; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5086257/Gau-14656.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5086257/" chk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/water/CO #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 Deltamethrin-trans/ CONF39 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 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.8788 1.8788 1.3356 1.4214 1.2065 1.3672 1.3767 1.1501 1.5057 1.5155 1.5098 1.5087 1.5159 1.4677 1.0832 1.4747 1.0844 1.0915 1.0912 1.0885 1.0911 1.091 1.0892 1.3291 1.0848 1.5068 1.4684 1.0941 1.3901 1.3854 1.3853 1.0838 1.3895 1.0822 1.3907 1.3843 1.0815 1.0824 1.3896 1.3855 1.3865 1.0828 1.3888 1.0825 1.3895 1.0823 1.3874 1.082 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.6179 119.3706 117.2651 120.7058 120.303 116.1044 112.8391 122.0966 113.8408 117.9956 115.3396 115.8611 122.1892 114.2999 123.2279 116.5545 111.7747 110.5786 109.5233 113.556 107.5637 108.2071 107.1885 110.438 109.8415 113.3414 107.6526 108.0864 107.2742 126.5115 116.661 116.8221 122.446 113.5752 123.9741 113.6759 124.369 121.952 106.5254 110.3105 111.1604 110.6226 110.5171 107.7339 118.7435 120.3382 120.8703 119.2535 120.1716 120.5722 119.1427 120.3504 120.5059 122.4151 117.0561 120.5087 120.6921 119.8448 119.4494 119.4885 119.9264 120.5851 121.4872 117.5803 120.8881 119.2097 120.4333 120.3566 119.3016 120.024 120.6742 120.5361 119.4568 120.0054 120.4836 119.3719 120.1425 119.5711 120.1671 120.2613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 7 7 -1 -2 181.9104 estimate D2E/DX2|estimate D2E/DX2 178.3996 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 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 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -4.1661 175.0677 179.0344 -60.8627 58.5792 -29.5985 152.0246 -49.4328 132.9718 -142.7294 4.4206 1.7528 148.9028 6.3233 146.2441 -135.5826 4.3382 -147.6897 93.943 -25.8344 -77.9173 163.7154 43.9379 65.1302 -53.2371 -173.0146 -82.2099 159.202 39.2328 -151.5974 89.8145 -30.1547 63.7107 -54.8773 -174.8466 136.3894 -9.012 -6.5812 -151.9826 146.132 -34.7477 -143.1882 35.9321 -0.4067 178.7136 -67.7317 111.4886 4.6159 -176.1639 151.4579 -29.3218 0.1499 179.463 -178.9692 0.3439 57.1232 -120.3796 -62.778 119.7192 177.9915 0.4887 -175.625 3.7785 1.8641 -178.7325 177.3392 -2.2975 -0.11 -179.7466 179.6196 -2.0582 0.2186 178.5408 -1.4803 179.8698 178.1557 -0.4942 178.9131 -1.1605 0.5035 -179.5701 1.2878 -178.6381 179.943 0.0171 -178.375 1.8609 -0.8586 179.3773 177.6696 -2.1555 0.059 -179.7661 0.8569 -179.6234 -179.3788 0.1409 0.7545 -179.7629 -179.4216 0.061 -0.0598 179.6885 -179.5768 0.1715 -0.7551 179.4969 179.7663 0.0183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 814 A 782 A 1276 814 3652.2773598705 47 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= 782 RedAO= T EigKep= 1.29D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.54D-07 NBFU= 780 Berny optimization. local minimum Step number 30 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00185 0.00231 0.00456 0.00629 0.00832 0.01610 0.01798 0.01878 0.01934 0.02107 0.02172 0.02222 0.02230 0.02240 0.02243 0.02246 0.02249 0.02250 0.02256 0.02259 0.02263 0.02266 0.02281 0.02294 0.02324 0.02380 0.02458 0.02485 0.03004 0.03096 0.03383 0.03743 0.04494 0.04975 0.05529 0.05557 0.05909 0.05949 0.06083 0.06341 0.06842 0.07780 0.09618 0.10213 0.10409 0.11585 0.12754 0.14713 0.15573 0.15776 0.15917 0.15974 0.15989 0.15996 0.15999 0.16000 0.16002 0.16004 0.16013 0.16027 0.16102 0.16111 0.16245 0.16635 0.17163 0.17496 0.19058 0.19438 0.19951 0.20936 0.21985 0.22034 0.22141 0.22924 0.23360 0.23567 0.23643 0.24252 0.24386 0.24739 0.25132 0.25285 0.25889 0.26661 0.27691 0.28674 0.29821 0.31521 0.31907 0.32812 0.34202 0.34361 0.34632 0.34662 0.34717 0.34785 0.34990 0.35221 0.35447 0.35453 0.35562 0.35633 0.35690 0.35711 0.35722 0.35727 0.35759 0.35792 0.35811 0.35854 0.35904 0.36436 0.39054 0.41279 0.42643 0.43311 0.43455 0.44919 0.47278 0.47387 0.47448 0.47738 0.47803 0.47947 0.48144 0.50081 0.52862 0.55858 0.56689 0.59156 0.70070 0.98116 1.08310 1.35228 -8.82103639e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 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0.00003 -0.00000 -0.00013 -0.00019 -0.00015 -0.00021 -0.00012 -0.00018 -0.00009 -0.00007 -0.00002 -0.00001 0.00008 0.00008 0.00002 0.00001 -0.00003 0.00001 -0.00004 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00005 0.00005 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 -0.00000 0.00002 0.00005 0.00004 -0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 3.61885 3.62167 2.55649 2.73372 2.30062 2.62334 2.64623 2.18091 2.85750 2.90168 2.86579 2.86574 2.90212 2.77969 2.04455 2.78727 2.04605 2.06762 2.06598 2.05570 2.06804 2.06675 2.06132 2.51846 2.04978 2.86287 2.78335 2.06266 2.63540 2.63142 2.62401 2.04207 2.64071 2.04750 2.63634 2.63120 2.04770 2.04716 2.63381 2.62466 2.63029 2.04581 2.63928 2.04718 2.63909 2.04833 2.63504 2.04834 2.04779 2.07538 2.04900 2.05059 2.10141 2.10029 2.01823 1.97281 2.14100 1.99144 2.07254 1.98772 2.01709 2.14135 2.00102 2.12958 2.04539 1.95300 1.92285 1.90798 1.96631 1.88752 1.89374 1.88346 1.91777 1.91243 1.97194 1.88507 1.89258 1.88178 2.20270 2.04725 2.03323 2.13736 1.97130 2.17447 1.99432 2.16803 2.12078 1.85391 1.91438 1.92237 1.94220 1.94331 1.88782 2.06212 2.11325 2.10735 2.08421 2.09844 2.10010 2.07752 2.09946 2.10618 2.12288 2.05319 2.10689 2.10877 2.08998 2.08413 2.08026 2.08580 2.11703 2.10023 2.06409 2.11850 2.07966 2.08628 2.11706 2.07651 2.08705 2.11959 2.09924 2.08679 2.09715 2.10133 2.08463 2.09716 2.09101 2.09527 2.09689 3.16261 3.11651 -0.09106 3.03912 3.04681 -1.13560 0.94030 -0.47298 2.69102 -1.01288 2.15714 -2.47544 0.10863 0.05103 2.63510 0.06932 2.53813 -2.40209 0.06672 -2.61638 1.59491 -0.49901 -1.39080 2.82049 0.72657 1.09663 -0.97527 -3.06918 -1.43481 2.77982 0.68128 -2.64649 1.56815 -0.53039 1.11692 -0.95163 -3.05017 2.35716 -0.16767 -0.11052 -2.63535 2.71686 -0.42795 -2.31650 0.82187 0.14026 -3.00455 -1.05846 2.07143 0.18587 -2.96742 2.73972 -0.41357 0.02672 -3.12713 -3.11168 0.01766 0.84796 -2.26104 -1.23470 1.93948 2.94090 -0.16810 -3.06489 0.04511 0.04423 -3.12896 3.10514 -0.02733 -0.00302 -3.13549 3.11008 -0.05460 0.00011 3.11862 -0.02861 3.13994 3.10382 -0.01081 -3.14024 -0.01316 0.02355 -3.13256 0.01853 -3.10828 3.13325 0.00644 -3.12559 0.03685 -0.01334 -3.13408 3.11551 -0.03509 0.00266 3.13525 0.01242 -3.12709 3.13278 -0.00672 0.00900 3.13837 -3.12341 0.00596 -0.00102 -3.13774 3.13847 0.00175 -0.00983 3.12688 -3.13912 -0.00240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001477 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.336741e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.915 1.9165 1.3528 1.4466 1.2174 1.3882 1.4003 1.1541 1.5121 1.5355 1.5165 1.5165 1.5357 1.4709 1.0819 1.475 1.0827 1.0941 1.0933 1.0878 1.0944 1.0937 1.0908 1.3327 1.0847 1.515 1.4729 1.0915 1.3946 1.3925 1.3886 1.0806 1.3974 1.0835 1.3951 1.3924 1.0836 1.0833 1.3938 1.3889 1.3919 1.0826 1.3966 1.0833 1.3965 1.0839 1.3944 1.0839 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.9119 117.4002 117.4904 120.4026 120.3382 115.6337 113.0344 122.6707 114.1005 118.7488 113.8875 115.5706 122.6881 114.6516 122.0156 117.193 111.8989 110.1715 109.3184 112.6616 108.1471 108.504 107.914 109.8803 109.574 112.9842 108.0063 108.437 107.818 126.2048 117.2994 116.4955 122.4617 112.9461 124.5887 114.2653 124.2195 121.5119 106.2182 109.6854 110.1442 111.2813 111.3437 108.1647 118.1503 121.0804 120.7424 119.4156 120.2317 120.3277 119.0334 120.2897 120.6748 121.6315 117.6389 120.7169 120.8233 119.7468 119.4121 119.19 119.5076 121.2971 120.3372 118.2609 121.3811 119.1551 119.5366 121.2973 118.9758 119.5786 121.4436 120.2785 119.5634 120.158 120.3972 119.4409 120.1581 119.806 120.0503 120.1431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 7 -1 181.205 -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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 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 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 -5.2196 174.1232 174.5734 -65.061 53.8801 -27.1277 154.1585 -58.0008 123.6316 -141.8312 6.2251 2.9279 150.9842 3.9722 145.424 -137.6273 3.8245 -149.8976 91.3917 -28.5802 -79.6765 161.6128 41.6409 62.8396 -55.8711 -175.843 -82.2128 159.2682 39.0309 -151.6362 89.8448 -30.3925 63.9931 -54.5259 -174.7632 135.0574 -9.606 -6.3302 -150.9935 155.6557 -24.5277 -132.7343 47.0824 8.0272 -172.1562 -60.6303 118.6961 10.6634 -170.0102 156.9898 -23.6838 1.5301 -179.1701 -178.2878 1.012 48.5918 -129.5373 -70.7348 111.1361 168.5078 -9.6213 -175.6003 2.5888 2.5354 -179.2755 177.9066 -1.5701 -0.1741 -179.6508 178.1963 -3.129 0.009 178.6836 -1.6396 179.9055 177.8351 -0.6199 -179.925 -0.7568 1.3488 -179.483 1.0625 -178.0903 179.5226 0.3697 -179.0798 2.1133 -0.764 -179.5709 178.5023 -2.0128 0.1526 179.6375 0.7111 -179.1694 179.4962 -0.3843 0.5157 179.8155 -178.9591 0.3406 -0.0579 -179.7793 179.8219 0.1005 -0.5638 179.1573 -179.8585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0586097344 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3951,-.2889,2.3393;-3.0001,2.2083,3.38;2.0883,1.1428,-.7617;2.6308,3.2327,-1.3153;1.497,-3.8378,-1.5331;3.8313,1.0158,-3.6786;-.7472,2.2917,-1.4857;-.5929,1.7872,-.0755;.4059,2.7819,-.6332;-.5032,1.3064,-2.6033;-1.8024,3.3147,-1.8268;-1.473,2.2307,1.0122;1.8077,2.4371,-.9343;-1.8796,1.5027,2.0471;3.38,.6721,-1.1229;3.407,-.7986,-.7963;3.619,.8883,-2.5554;2.454,-1.6293,-1.3742;4.3337,-1.2985,.1042;2.4114,-2.9656,-1.0114;4.3007,-2.649,.4295;3.3376,-3.4829,-.1121;.2646,-3.368,-1.9279;-.5053,-2.5628,-1.0973;-.2075,-3.7683,-3.1674;-1.7545,-2.1439,-1.5292;-1.4674,-3.3552,-3.5807;-2.2411,-2.5374,-2.7698;-.2424,.7643,-.0123;.3074,3.8081,-.2968;-.0848,1.8117,-3.4757;-1.4501,.8566,-2.9061;.1657,.4931,-2.328;-2.7689,2.8303,-1.9748;-1.5403,3.8211,-2.7569;-1.9222,4.0821,-1.0634;-1.8143,3.2597,.9733;4.162,1.202,-.5709;1.7475,-1.2304,-2.0927;5.0693,-.6434,.5522;5.02,-3.0517,1.1295;3.2999,-4.5299,.1594;-.1332,-2.2625,-.1257;.4025,-4.3988,-3.8016;-2.355,-1.5116,-.8881;-1.8388,-3.6703,-4.5469;-3.2185,-2.2112,-3.0988; 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5.826075 7.618996 3.779857 2.392693 4.678315 2.775414 1.389458 2.396983 0.000000 6.213618 9.206008 4.835211 6.859021 2.352204 5.762079 7.205416 6.574466 6.936442 6.625340 8.692904 7.553187 6.169490 7.532426 4.276396 2.770964 5.015583 2.410206 2.410457 1.390700 1.384274 0.000000 5.517623 8.362221 5.003307 7.038726 1.376720 5.916468 5.766413 5.544623 6.286329 4.784970 6.995781 6.558098 6.088282 6.642444 5.164908 4.213931 5.455445 2.850107 4.996929 2.368707 4.729038 3.571179 0.000000 4.215711 7.002347 4.535508 6.593242 2.413489 6.186797 4.876005 4.469247 5.441664 4.151981 6.062936 5.325757 5.511374 5.320159 5.055787 4.302284 5.571922 3.115412 5.143726 2.945729 5.043413 4.072483 1.389633 0.000000 6.621237 9.294466 5.931042 7.778223 2.362483 6.281844 6.312139 6.369652 7.050133 5.114519 7.383051 7.420158 6.895977 7.600735 6.063649 5.244664 6.058108 3.856785 6.117655 3.485934 5.874886 4.688726 1.385525 2.414039 0.000000 4.305326 6.677844 5.114515 6.941495 3.666260 6.767923 4.548715 4.349277 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4.574045 6.782260 4.856507 3.111376 4.214823 4.292072 5.603754 5.831636 5.765538 8.228658 5.021125 9.077528 9.292643 7.710402 4.304171 4.309539 2.483737 2.483119 0.000000 C22H19Br2NO3 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0422,-1.2539,-1.4122;5.0017,-.2502,-.6438;-1.311,1.8892,-.4912;-.9462,4.1126,-.4283;-3.2681,-2.6681,.0815;-4.2316,3.1898,.6922;.7085,1.9074,1.8716;1.1945,1.2038,.6245;.6774,2.6464,.526;-.5776,1.4078,2.501;1.6998,2.4384,2.889;2.6185,.9433,.3637;-.5792,2.9809,-.1703;3.113,-.0169,-.4171;-2.6274,2.0729,-1.0623;-3.1247,.6905,-1.4321;-3.5122,2.7126,-.0737;-3.0234,-.3222,-.4787;-3.6329,.4251,-2.7011;-3.3854,-1.6186,-.8196;-4.039,-.8757,-3.0106;-3.9085,-1.904,-2.081;-2.2902,-2.5561,1.0775;-.951,-2.3824,.7327;-2.6882,-2.6574,2.4043;.0031,-2.2933,1.7423;-1.7209,-2.5796,3.4087;-.3783,-2.3921,3.0822;.506,.4642,.2378;1.4164,3.4312,.4246;-1.0974,2.2305,3.0011;-.3419,.648,3.251;-1.2543,.9626,1.7749;2.0209,1.6298,3.5528;1.2204,3.2078,3.5007;2.5854,2.8803,2.4303;3.3399,1.5928,.8478;-2.57,2.7219,-1.9379;-2.6386,-.1045,.5074;-3.7032,1.2162,-3.4381;-4.4376,-1.0948,-3.9941;-4.1924,-2.921,-2.3233;-.6748,-2.3,-.3108;-3.7378,-2.7862,2.6393;1.0448,-2.1446,1.4822;-2.0235,-2.6547,4.4468;.3671,-2.3186,3.8653; 0.1642702 0.0884325 0.0801014 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= 798 798 798 798 798 MxSgAt= 47 MxSgA2= 47. 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= 782 RedAO= T EigKep= 1.15D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.87D-07 NBFU= 780 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= 798 798 798 798 798 MxSgAt= 47 MxSgA2= 47. 1 1.15139836e+00 -1.02940223e+00 -2.53917692e-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 35 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004810965 -0.015024918 0.000481095 -0.009531117 0.007388863 0.010186288 -0.010182484 -0.007783852 0.005314854 0.012484070 0.012747674 -0.005197129 0.002960572 -0.012458244 -0.001095053 0.001455383 0.000870014 -0.008919093 -0.003809434 -0.000478018 -0.006050545 -0.003247052 -0.006575699 0.005743841 0.006632813 0.006274693 0.002169703 0.000875023 -0.004002341 -0.002882145 -0.002834356 0.003644243 -0.000568056 0.000906754 0.003584064 -0.002468688 -0.012770759 0.002183152 0.004193428 0.002772101 0.003687476 -0.006116759 0.011583506 -0.003289153 -0.002771203 -0.000014579 0.000824242 0.000210105 0.000589260 -0.000267761 0.004113558 -0.003080464 0.002000323 -0.004688189 0.004175478 0.002849337 0.002457863 0.004999104 0.004397063 0.004125597 0.003336425 -0.001765585 0.003405583 0.001124827 -0.004928389 0.001305589 -0.007014276 0.002944555 -0.003256184 0.000332261 0.001687518 0.005598107 0.001970232 -0.003363383 -0.003530797 -0.002843816 0.002783057 0.003265702 -0.001754987 -0.001324110 -0.004739510 -0.004605943 0.001773052 -0.001036199 0.000788876 0.000769410 0.000326764 0.001076298 -0.000459351 -0.000423435 0.000894236 0.001465308 -0.001268084 -0.001845280 -0.000573601 -0.000080327 0.001653351 0.000103403 0.001595352 -0.001700819 -0.001584106 -0.000141205 0.000904561 0.000512707 -0.001947132 0.000187265 0.000422940 0.001297252 -0.000387193 -0.000071399 0.000338741 -0.001912344 0.001040015 -0.000080601 0.000130324 -0.000199592 0.001132333 0.000576064 0.000807905 0.000342219 0.001004132 -0.000533904 0.000999721 -0.001228724 -0.000874423 -0.000621992 0.001266893 -0.000081737 -0.000205245 0.001463366 -0.000241867 0.000517028 -0.000460275 0.000962500 0.000856835 -0.000446826 -0.000419051 -0.001390546 -0.001283413 0.000576969 -0.000499439 0.015024918 0.004154918 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6278.80248760626 -6278.80279959174 -0.000311985475 -6278.80279939248 0.000000199254 -6278.80280411208 -0.000004719601 -6278.80280417880 -0.000000066717 -6278.80280423167 -0.000000052873 -6278.80280423796 -0.000000006292 -6278.80280423809 -0.000000000126 -6278.80280423838 -0.000000000293 -6278.80280423780 0.000000000578 -6278.80280423801 -0.000000000206 -6278.80280424 11 6.267796315091e+03 -2.231163342715e+04 6.076634981781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 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) PT571233.400S 2023-05-11T05:06:43.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.061689 -0.011611 0.171973 -0.320207 -0.013416 -0.364336 0.229982 0.950399 -0.534280 -0.605547 -0.418046 -0.897685 -0.054592 -0.131584 0.320320 0.852651 -0.335985 0.738115 -0.503317 -1.009610 -0.174976 -0.446645 -0.893297 0.503461 -0.097049 0.197055 -0.160973 -0.343712 0.204235 0.208577 0.170850 0.170843 0.153536 0.167169 0.172704 0.156145 0.188733 0.252793 0.224410 0.163302 0.172655 0.169304 0.170232 0.165429 0.173313 0.168275 0.162092 -0.00000 -482.84827 -482.84580 -62.50101 -62.49850 -56.32148 -56.31903 -56.31745 -56.31731 -56.31490 -56.31482 -19.19318 -19.17330 -19.13365 -14.33609 -10.32673 -10.29205 -10.27794 -10.24954 -10.24215 -10.23592 -10.21022 -10.20708 -10.20488 -10.20150 -10.20116 -10.18651 -10.18534 -10.18410 -10.18403 -10.18209 -10.18154 -10.18141 -10.18034 -10.17670 -10.16070 -10.15788 -8.71069 -8.70811 -6.54242 -6.53999 -6.52901 -6.52871 -6.52627 -6.52614 -2.65328 -2.65081 -2.64946 -2.64926 -2.64687 -2.64679 -2.63860 -2.63860 -2.63589 -2.63589 -1.13439 -1.08743 -1.04549 -0.93552 -0.90146 -0.88129 -0.86647 -0.86350 -0.81735 -0.79015 -0.77121 -0.76540 -0.75838 -0.75368 -0.73983 -0.72712 -0.69362 -0.67300 -0.64697 -0.62698 -0.62151 -0.61451 -0.59511 -0.57955 -0.55986 -0.55186 -0.54600 -0.52016 -0.50792 -0.50388 -0.49549 -0.48479 -0.48176 -0.47923 -0.47483 -0.46005 -0.45464 -0.44881 -0.44297 -0.43322 -0.43116 -0.42327 -0.41956 -0.41491 -0.40750 -0.40254 -0.39803 -0.39337 -0.38612 -0.38293 -0.38214 -0.37768 -0.37474 -0.37204 -0.36726 -0.36441 -0.35804 -0.35047 -0.34608 -0.33867 -0.33671 -0.33100 -0.32131 -0.30843 -0.30799 -0.29607 -0.28784 -0.27294 -0.26587 -0.26343 -0.24560 -0.23797 -0.05250 -0.04538 -0.03771 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0.31458 0.31809 0.32070 0.32486 0.32663 0.33016 0.33451 0.33806 0.33929 0.34086 0.34384 0.34695 0.34910 0.35589 0.35745 0.35878 0.36430 0.36626 0.36958 0.37430 0.37718 0.38357 0.38712 0.38980 0.39489 0.40027 0.40605 0.40687 0.41654 0.41839 0.42505 0.43285 0.43414 0.43665 0.44404 0.45120 0.45503 0.46004 0.46380 0.46951 0.47592 0.48725 0.49347 0.49848 0.50141 0.50714 0.51874 0.52640 0.53398 0.53638 0.54023 0.54310 0.55364 0.55775 0.56192 0.56822 0.56911 0.57156 0.57445 0.57783 0.58133 0.58894 0.59342 0.59637 0.60144 0.60738 0.61673 0.62059 0.62261 0.62679 0.63174 0.63337 0.63561 0.63865 0.64522 0.64933 0.65245 0.65620 0.66168 0.66329 0.66911 0.67061 0.67528 0.67753 0.67952 0.68163 0.68624 0.68998 0.69392 0.69731 0.70149 0.70359 0.70594 0.70884 0.71179 0.71344 0.71502 0.71945 0.73158 0.73390 0.73614 0.74362 0.74498 0.74767 0.75200 0.75353 0.75650 0.76354 0.76800 0.76939 0.77781 0.78288 0.78339 0.78724 0.78949 0.79500 0.79871 0.80728 0.81274 0.82004 0.82687 0.82895 0.83053 0.83711 0.84121 0.84396 0.85120 0.85572 0.86115 0.86438 0.87232 0.87594 0.88046 0.89092 0.89838 0.90869 0.91093 0.91592 0.92265 0.92769 0.93227 0.93575 0.93846 0.94841 0.95363 0.95486 0.96231 0.96934 0.97343 0.98390 0.98684 1.00087 1.00260 1.00453 1.01229 1.01538 1.03093 1.03994 1.04390 1.05769 1.05997 1.06522 1.06932 1.07496 1.07929 1.08194 1.09073 1.10326 1.10916 1.12170 1.12927 1.14201 1.14491 1.15052 1.15981 1.16778 1.17102 1.17776 1.18760 1.19458 1.20143 1.20620 1.21904 1.22388 1.25041 1.26182 1.28785 1.29301 1.30736 1.31779 1.32678 1.32903 1.33348 1.35383 1.37181 1.38249 1.39694 1.39735 1.40177 1.41905 1.42368 1.43597 1.44855 1.45542 1.47396 1.47485 1.48355 1.49318 1.50954 1.51646 1.52314 1.53033 1.53367 1.53593 1.54614 1.55066 1.55373 1.55881 1.56516 1.56662 1.57197 1.57688 1.58773 1.59092 1.60444 1.61065 1.61736 1.62092 1.62438 1.62758 1.63715 1.64490 1.65071 1.66352 1.66375 1.67823 1.68359 1.68519 1.68861 1.69459 1.69864 1.70931 1.71914 1.72818 1.73293 1.73856 1.74862 1.75587 1.75718 1.76731 1.77389 1.78162 1.78826 1.79713 1.79862 1.81119 1.81928 1.82352 1.83798 1.84042 1.84438 1.85357 1.86084 1.87539 1.88250 1.89011 1.90192 1.91062 1.91321 1.92534 1.92918 1.93130 1.93873 1.94358 1.95758 1.96169 1.96966 1.97840 1.98445 1.99478 1.99897 2.00323 2.00771 2.01497 2.02141 2.02476 2.02740 2.03576 2.04357 2.04704 2.05306 2.05525 2.06242 2.07605 2.08314 2.09051 2.09117 2.09742 2.10269 2.10435 2.11308 2.12815 2.13327 2.14801 2.15896 2.17952 2.18562 2.19468 2.21209 2.21773 2.23214 2.23670 2.25192 2.25525 2.26524 2.27269 2.28572 2.32004 2.33654 2.33962 2.34831 2.35871 2.39146 2.40384 2.41015 2.42192 2.42610 2.43589 2.46616 2.47248 2.48327 2.48939 2.49080 2.50720 2.51574 2.53304 2.54432 2.55302 2.57875 2.58189 2.58478 2.60741 2.62422 2.64018 2.65149 2.65738 2.66331 2.67283 2.68726 2.69380 2.69855 2.71454 2.71998 2.72738 2.73282 2.74239 2.75037 2.75370 2.75886 2.76900 2.77180 2.77434 2.78257 2.78550 2.78811 2.80013 2.80511 2.80779 2.81448 2.82170 2.83347 2.83358 2.83891 2.84960 2.86106 2.86484 2.87546 2.88728 2.89522 2.89721 2.90339 2.90715 2.92883 2.93723 2.94095 2.95087 2.96298 2.96934 2.97360 2.98664 2.99512 3.00902 3.01741 3.02710 3.04910 3.05525 3.07137 3.08269 3.09722 3.10675 3.10933 3.12059 3.14295 3.15259 3.16158 3.17079 3.17280 3.18712 3.20161 3.22299 3.24219 3.25119 3.25943 3.27256 3.29039 3.33117 3.34362 3.36099 3.38005 3.38173 3.39813 3.41732 3.43548 3.45062 3.52580 3.54766 3.55548 3.58081 3.59240 3.62905 3.65417 3.66343 3.67587 3.70763 3.71574 3.73244 3.76629 3.81355 3.83745 3.85667 3.86611 3.89604 3.94983 3.99587 4.00752 4.01778 4.02331 4.03716 4.09096 4.12498 4.13918 4.14401 4.15252 4.15729 4.17008 4.17223 4.18130 4.18263 4.19433 4.20967 4.22155 4.23957 4.24892 4.26284 4.31842 4.36215 4.39957 4.52970 4.54254 4.56440 4.58063 4.65455 4.84067 4.85176 5.09846 5.13232 5.15564 5.23501 5.42995 5.44239 5.64972 5.86299 5.87647 6.71510 6.78488 7.56340 7.58848 7.60587 7.65643 7.71587 7.75903 23.54281 23.59861 23.63024 23.78088 23.80810 23.86098 23.88819 23.94499 23.95533 23.96780 23.98113 23.99324 24.01451 24.02651 24.07069 24.07865 24.09328 24.09961 24.18065 24.19217 24.19584 24.34412 35.86907 47.97392 48.03620 49.93497 49.98373 50.00980 289.76003 289.78436 289.80005 289.86147 289.93308 289.972401020 .776851020 .85494 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 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.062743 -0.012946 0.140521 -0.327833 -0.023742 -0.349086 0.009662 0.880921 -0.489109 -0.519854 -0.414973 -0.713436 -0.058130 -0.052851 0.328662 0.702073 -0.416260 0.947202 -0.481340 -0.834093 -0.218134 -0.615141 -0.615970 0.122853 -0.230003 0.377179 -0.053624 -0.440840 0.190907 0.209018 0.172640 0.177578 0.140717 0.171388 0.174830 0.158569 0.190902 0.254694 0.227087 0.163146 0.175434 0.171331 0.163430 0.169586 0.174254 0.170390 0.165128 -0.00000 1.22306137e+00 -9.76112846e-01 1.42766557e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1087 -2.4810 0.3629 3.9939 -206.8113 -220.4556 -166.7640 23.7461 22.1987 -2.8014 -8.8010 -22.4453 31.2463 23.7461 22.1987 -2.8014 315.9395 -140.6315 -55.2446 169.2285 -71.0784 -71.5184 17.0868 -23.0775 -39.3854 37.6057 -9753.4471 -5637.7683 -3084.5976 332.0853 92.3044 224.4615 134.9823 -40.3779 -24.0168 -2600.4594 -1903.9175 -1276.0163 -92.4365 82.9905 40.3038 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -6278.8028042 4.591E-9 1.962E-6 6.2011516,-0.4776201,-5.7235314,-17.3050489,25.8854515,3.6949437 C01 [X(C22H19Br2N1O3)] -1.3468461 -0.355945 0.7268881 0.000001707 -0.000003993 -0.000001336 -0.000004265 -0.000000836 0.000000497 -0.000001950 0.000004074 0.000000244 0.000000652 0.000003608 -0.000000699 0.000002165 0.000005030 0.000001749 -0.000000091 0.000002677 -0.000000367 -0.000000842 0.000006356 0.000000887 -0.000000144 -0.000003973 -0.000001668 0.000001965 -0.000002369 -0.000001190 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Gaussian 16 GINC-CIBELES2-326 VALENTIN Optimization Deltamethrin-trans/ CONF39 water EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0606,-.3891,2.3571;-3.2638,1.822,3.1402;2.0667,1.1037,-.7993;2.6217,3.2716,-1.069;1.411,-3.7993,-1.476;4.0209,1.1327,-3.5926;-.7371,2.1428,-1.648;-.6537,1.6218,-.2309;.334,2.7004,-.6995;-.3509,1.1943,-2.7665;-1.8315,3.1145,-2.0453;-1.6421,1.9682,.8019;1.7724,2.4222,-.8706;-1.9284,1.2526,1.8891;3.4195,.6731,-1.0774;3.4591,-.8128,-.7847;3.7485,.9495,-2.4862;2.4541,-1.6163,-1.3226;4.4471,-1.3588,.0306;2.412,-2.9654,-.9966;4.4174,-2.7281,.3078;3.3988,-3.5353,-.1918;.1771,-3.2136,-1.7847;-.5348,-2.5166,-.8101;-.3255,-3.3771,-3.0691;-1.7678,-1.9606,-1.1386;-1.5696,-2.826,-3.3841;-2.289,-2.1138,-2.4251;-.2179,.635,-.148;.156,3.714,-.3631;.0601,1.7548,-3.6115;-1.2407,.6613,-3.112;.3823,.454,-2.4538;-2.7533,2.5671,-2.2649;-1.5337,3.6519,-2.95;-2.0453,3.8543,-1.2727;-2.1917,2.8945,.6737;4.1248,1.2206,-.4495;1.6982,-1.186,-1.9638;5.2212,-.7268,.4492;5.1814,-3.1654,.9397;3.3513,-4.5917,.0434;-.1116,-2.4011,.1797;.2552,-3.9192,-3.8056;-2.3208,-1.4056,-.3896;-1.9677,-2.9465,-4.3851;-3.2476,-1.6764,-2.678; Optimization Deltamethrin-trans/ CONF39 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 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/water/CONF39/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 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.915 1.9165 1.3528 1.4466 1.2174 1.3882 1.4003 1.1541 1.5121 1.5355 1.5165 1.5165 1.5357 1.4709 1.0819 1.475 1.0827 1.0941 1.0933 1.0878 1.0944 1.0937 1.0908 1.3327 1.0847 1.515 1.4729 1.0915 1.3946 1.3925 1.3886 1.0806 1.3974 1.0835 1.3951 1.3924 1.0836 1.0833 1.3938 1.3889 1.3919 1.0826 1.3966 1.0833 1.3965 1.0839 1.3944 1.0839 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.9119 117.4002 117.4904 120.4026 120.3382 115.6337 113.0344 122.6707 114.1005 118.7488 113.8875 115.5706 122.6881 114.6516 122.0156 117.193 111.8989 110.1715 109.3184 112.6616 108.1471 108.504 107.914 109.8803 109.574 112.9842 108.0063 108.437 107.818 126.2048 117.2994 116.4955 122.4617 112.9461 124.5887 114.2653 124.2195 121.5119 106.2182 109.6854 110.1442 111.2813 111.3437 108.1647 118.1503 121.0804 120.7424 119.4156 120.2317 120.3277 119.0334 120.2897 120.6748 121.6315 117.6389 120.7169 120.8233 119.7468 119.4121 119.19 119.5076 121.2971 120.3372 118.2609 121.3811 119.1551 119.5366 121.2973 118.9758 119.5786 121.4436 120.2785 119.5634 120.158 120.3972 119.4409 120.1581 119.806 120.0503 120.1431 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 7 7 -1 -2 181.205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5618 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 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 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -5.2196 174.1232 174.5734 -65.061 53.8801 -27.1277 154.1585 -58.0008 123.6316 -141.8312 6.2251 2.9279 150.9842 3.9722 145.424 -137.6273 3.8245 -149.8976 91.3917 -28.5802 -79.6765 161.6128 41.6409 62.8396 -55.8711 -175.843 -82.2128 159.2682 39.0309 -151.6362 89.8448 -30.3925 63.9931 -54.5259 -174.7632 135.0574 -9.606 -6.3302 -150.9935 155.6557 -24.5277 -132.7343 47.0824 8.0272 -172.1562 -60.6303 118.6961 10.6634 -170.0102 156.9898 -23.6838 1.5301 -179.1701 -178.2878 1.012 48.5918 -129.5373 -70.7348 111.1361 168.5078 -9.6213 -175.6003 2.5888 2.5354 -179.2755 177.9066 -1.5701 -0.1741 -179.6508 178.1963 -3.129 0.009 178.6836 -1.6396 179.9055 177.8351 -0.6199 -179.925 -0.7568 1.3488 -179.483 1.0625 -178.0903 179.5226 0.3697 -179.0798 2.1133 -0.764 -179.5709 178.5023 -2.0128 0.1526 179.6375 0.7111 -179.1694 179.4962 -0.3843 0.5157 179.8155 -178.9591 0.3406 -0.0579 -179.7793 179.8219 0.1005 -0.5638 179.1573 -179.8585 -0.1374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00152 0.00177 0.00227 0.00237 0.00585 0.00923 0.01545 0.01705 0.01733 0.01734 0.01775 0.01800 0.01837 0.01883 0.01919 0.01941 0.02091 0.02125 0.02262 0.02264 0.02313 0.02404 0.02510 0.02647 0.02659 0.02739 0.02811 0.02927 0.02963 0.03011 0.03104 0.03569 0.03835 0.04344 0.04428 0.04542 0.04632 0.04667 0.05780 0.05965 0.06257 0.06438 0.07278 0.07640 0.09347 0.09710 0.10574 0.10630 0.10716 0.10811 0.11071 0.11426 0.11512 0.11731 0.11986 0.12084 0.12110 0.12283 0.12371 0.12472 0.12854 0.13616 0.13647 0.14410 0.14812 0.15644 0.15878 0.16472 0.17396 0.17655 0.18071 0.18171 0.18631 0.19028 0.19315 0.19428 0.19594 0.19880 0.20153 0.21060 0.22125 0.22286 0.22717 0.23789 0.24827 0.25759 0.28047 0.28212 0.28735 0.29231 0.29944 0.30452 0.31861 0.32803 0.33038 0.33118 0.33490 0.33509 0.33765 0.33984 0.34353 0.34667 0.35100 0.35529 0.35652 0.35666 0.35692 0.35816 0.35852 0.35888 0.35949 0.36030 0.36103 0.36120 0.36318 0.37010 0.37817 0.39468 0.40394 0.42087 0.42802 0.43407 0.45774 0.46186 0.46568 0.47102 0.49580 0.50406 0.51671 0.58170 0.62774 0.79278 0.93386 1.20743 Angle between quadratic step and forces= 84.59 degrees. 1 2 0.00073412 0.00000018 0.00000010 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 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 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 3.61883 3.62165 2.55649 2.73372 2.30062 2.62336 2.64623 2.18091 2.85750 2.90168 2.86578 2.86573 2.90213 2.77968 2.04456 2.78725 2.04605 2.06762 2.06597 2.05570 2.06804 2.06675 2.06132 2.51846 2.04978 2.86286 2.78334 2.06266 2.63540 2.63142 2.62401 2.04208 2.64069 2.04750 2.63632 2.63120 2.04770 2.04716 2.63381 2.62466 2.63028 2.04581 2.63928 2.04718 2.63908 2.04833 2.63503 2.04834 2.04778 2.07540 2.04902 2.05059 2.10142 2.10030 2.01819 1.97282 2.14101 1.99143 2.07256 1.98771 2.01709 2.14131 2.00105 2.12957 2.04540 1.95300 1.92285 1.90797 1.96632 1.88752 1.89375 1.88346 1.91777 1.91243 1.97195 1.88507 1.89258 1.88178 2.20269 2.04726 2.03323 2.13736 1.97128 2.17448 1.99431 2.16804 2.12078 1.85386 1.91437 1.92238 1.94222 1.94331 1.88783 2.06211 2.11325 2.10735 2.08420 2.09844 2.10011 2.07753 2.09945 2.10617 2.12287 2.05319 2.10691 2.10876 2.08998 2.08413 2.08026 2.08580 2.11703 2.10028 2.06404 2.11850 2.07965 2.08631 2.11704 2.07652 2.08704 2.11959 2.09926 2.08677 2.09715 2.10133 2.08464 2.09716 2.09101 2.09527 2.09689 3.16262 3.11649 -0.09110 3.03902 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0.002887 0.000734 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.771874e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3688.4467901674 47 47 47 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 -0.0620494714 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.218187 0.000000 4.687386 6.667117 0.000000 6.220796 7.379578 2.253953 0.000000 5.694786 8.646548 4.992782 7.185345 0.000000 7.970942 9.943466 3.409089 3.591757 5.967971 0.000000 4.749330 5.423493 3.108233 3.590331 6.320842 5.238308 0.000000 3.302588 4.268179 2.827036 3.761987 5.933084 5.778557 1.512123 0.000000 4.564249 5.334687 2.358282 2.386702 6.633932 4.941738 1.535504 1.535739 0.000000 5.409401 6.615721 3.118147 4.004102 5.450328 4.449618 1.516508 2.589082 2.647629 0.000000 5.678925 5.532731 4.559781 4.561670 7.657568 6.369625 1.516481 2.628153 2.583066 2.529669 0.000000 2.883369 2.849393 4.131172 4.835202 6.911917 7.216576 2.617542 1.470942 2.587503 3.872884 3.075080 0.000000 5.132966 6.466062 1.352836 1.217434 6.261380 3.758700 2.641880 2.633572 1.474952 3.100062 3.853167 3.829096 0.000000 1.915001 1.916496 4.817733 5.790521 6.927978 8.090547 3.837036 2.501126 3.730305 4.915898 4.353774 1.332710 4.762305 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7.335626 3.858703 3.399166 3.403568 2.154125 2.153180 1.083641 4.574045 6.782260 4.856507 3.111376 4.214823 4.292072 5.603754 5.831636 5.765538 8.228658 5.021125 9.077528 9.292643 7.710402 4.304171 4.309539 2.483737 2.483119 0.000000 C22H19Br2NO3 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0422,-1.2539,-1.4122;5.0017,-.2502,-.6438;-1.311,1.8892,-.4912;-.9462,4.1126,-.4283;-3.2681,-2.6681,.0815;-4.2316,3.1898,.6922;.7085,1.9074,1.8716;1.1945,1.2038,.6245;.6774,2.6464,.526;-.5776,1.4078,2.501;1.6998,2.4384,2.889;2.6185,.9433,.3637;-.5792,2.9809,-.1703;3.113,-.0169,-.4171;-2.6274,2.0729,-1.0623;-3.1247,.6905,-1.4321;-3.5122,2.7126,-.0737;-3.0234,-.3222,-.4787;-3.6329,.4251,-2.7011;-3.3854,-1.6186,-.8196;-4.039,-.8757,-3.0106;-3.9085,-1.904,-2.081;-2.2902,-2.5561,1.0775;-.951,-2.3824,.7327;-2.6882,-2.6574,2.4043;.0031,-2.2933,1.7423;-1.7209,-2.5796,3.4087;-.3783,-2.3921,3.0822;.506,.4642,.2378;1.4164,3.4312,.4246;-1.0974,2.2305,3.0011;-.3419,.648,3.251;-1.2543,.9626,1.7749;2.0209,1.6298,3.5528;1.2204,3.2078,3.5007;2.5854,2.8803,2.4303;3.3399,1.5928,.8478;-2.57,2.7219,-1.9379;-2.6386,-.1045,.5074;-3.7032,1.2162,-3.4381;-4.4376,-1.0948,-3.9941;-4.1924,-2.921,-2.3233;-.6748,-2.3,-.3108;-3.7378,-2.7862,2.6393;1.0448,-2.1446,1.4822;-2.0235,-2.6547,4.4468;.3671,-2.3186,3.8653; 0.1642702 0.0884325 0.0801014 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= 782 RedAO= T EigKep= 1.15D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.87D-07 NBFU= 780 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= 798 798 798 798 798 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80280423850 -6278.80280424 1 6.267796315578e+03 -2.231163342650e+04 6.076634980645e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14567 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 770000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 8.24D-14 1.00D-09 XBig12= 3.38D+02 5.51D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 8.24D-14 1.00D-09 XBig12= 5.33D+01 8.92D-01. 141 vectors produced by pass 2 Test12= 8.24D-14 1.00D-09 XBig12= 1.72D+00 1.28D-01. 141 vectors produced by pass 3 Test12= 8.24D-14 1.00D-09 XBig12= 1.71D-02 8.64D-03. 141 vectors produced by pass 4 Test12= 8.24D-14 1.00D-09 XBig12= 6.25D-05 4.61D-04. 136 vectors produced by pass 5 Test12= 8.24D-14 1.00D-09 XBig12= 1.22D-07 1.95D-05. 59 vectors produced by pass 6 Test12= 8.24D-14 1.00D-09 XBig12= 2.17D-10 1.01D-06. 3 vectors produced by pass 7 Test12= 8.24D-14 1.00D-09 XBig12= 4.24D-13 4.25D-08. 1 vectors produced by pass 8 Test12= 8.24D-14 1.00D-09 XBig12= 9.36D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 904 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 442.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 445.663 -8.718 422.284 23.518 16.489 458.615 472.790 -4.549 455.170 17.071 23.018 493.760 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT252223.900S 2023-05-11T08:02:00.000 -482.84827 -482.84580 -62.50101 -62.49850 -56.32148 -56.31903 -56.31745 -56.31731 -56.31490 -56.31482 -19.19318 -19.17330 -19.13365 -14.33609 -10.32673 -10.29205 -10.27794 -10.24954 -10.24215 -10.23592 -10.21022 -10.20708 -10.20488 -10.20150 -10.20116 -10.18651 -10.18534 -10.18410 -10.18403 -10.18209 -10.18154 -10.18141 -10.18034 -10.17670 -10.16070 -10.15788 -8.71069 -8.70811 -6.54242 -6.53999 -6.52901 -6.52871 -6.52627 -6.52614 -2.65328 -2.65081 -2.64946 -2.64926 -2.64687 -2.64679 -2.63860 -2.63860 -2.63589 -2.63589 -1.13439 -1.08743 -1.04549 -0.93552 -0.90146 -0.88129 -0.86647 -0.86350 -0.81735 -0.79015 -0.77121 -0.76540 -0.75838 -0.75368 -0.73983 -0.72712 -0.69362 -0.67300 -0.64697 -0.62698 -0.62151 -0.61451 -0.59511 -0.57955 -0.55986 -0.55186 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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 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.062743 -0.012946 0.140521 -0.327833 -0.023742 -0.349086 0.009662 0.880921 -0.489109 -0.519854 -0.414973 -0.713436 -0.058129 -0.052851 0.328662 0.702073 -0.416260 0.947202 -0.481340 -0.834093 -0.218134 -0.615141 -0.615970 0.122854 -0.230003 0.377179 -0.053624 -0.440840 0.190907 0.209018 0.172640 0.177578 0.140717 0.171388 0.174830 0.158569 0.190902 0.254694 0.227087 0.163146 0.175434 0.171331 0.163430 0.169586 0.174254 0.170390 0.165128 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C -0.062743 -0.012946 0.140521 -0.327833 -0.023742 -0.349086 0.009662 1.071828 -0.280091 -0.028918 0.089815 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Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] 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 0 486.0482999999997 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oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/water #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 Deltamethrin-trans/ CONF39 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 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 814 A 782 A 782 1276 814 126 126 3688.4467901674 47 47 47 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 -0.0620494714 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.218187 0.000000 4.687386 6.667117 0.000000 6.220796 7.379578 2.253953 0.000000 5.694786 8.646548 4.992782 7.185345 0.000000 7.970942 9.943466 3.409089 3.591757 5.967971 0.000000 4.749330 5.423493 3.108233 3.590331 6.320842 5.238308 0.000000 3.302588 4.268179 2.827036 3.761987 5.933084 5.778557 1.512123 0.000000 4.564249 5.334687 2.358282 2.386702 6.633932 4.941738 1.535504 1.535739 0.000000 5.409401 6.615721 3.118147 4.004102 5.450328 4.449618 1.516508 2.589082 2.647629 0.000000 5.678925 5.532731 4.559781 4.561670 7.657568 6.369625 1.516481 2.628153 2.583066 2.529669 0.000000 2.883369 2.849393 4.131172 4.835202 6.911917 7.216576 2.617542 1.470942 2.587503 3.872884 3.075080 0.000000 5.132966 6.466062 1.352836 1.217434 6.261380 3.758700 2.641880 2.633572 1.474952 3.100062 3.853167 3.829096 0.000000 1.915001 1.916496 4.817733 5.790521 6.927978 8.090547 3.837036 2.501126 3.730305 4.915898 4.353774 1.332710 4.762305 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0422,-1.2539,-1.4122;5.0017,-.2502,-.6438;-1.311,1.8892,-.4912;-.9462,4.1126,-.4283;-3.2681,-2.6681,.0815;-4.2316,3.1898,.6922;.7085,1.9074,1.8716;1.1945,1.2038,.6245;.6774,2.6464,.526;-.5776,1.4078,2.501;1.6998,2.4384,2.889;2.6185,.9433,.3637;-.5792,2.9809,-.1703;3.113,-.0169,-.4171;-2.6274,2.0729,-1.0623;-3.1247,.6905,-1.4321;-3.5122,2.7126,-.0737;-3.0234,-.3222,-.4787;-3.6329,.4251,-2.7011;-3.3854,-1.6186,-.8196;-4.039,-.8757,-3.0106;-3.9085,-1.904,-2.081;-2.2902,-2.5561,1.0775;-.951,-2.3824,.7327;-2.6882,-2.6574,2.4043;.0031,-2.2933,1.7423;-1.7209,-2.5796,3.4087;-.3783,-2.3921,3.0822;.506,.4642,.2378;1.4164,3.4312,.4246;-1.0974,2.2305,3.0011;-.3419,.648,3.251;-1.2543,.9626,1.7749;2.0209,1.6298,3.5528;1.2204,3.2078,3.5007;2.5854,2.8803,2.4303;3.3399,1.5928,.8478;-2.57,2.7219,-1.9379;-2.6386,-.1045,.5074;-3.7032,1.2162,-3.4381;-4.4376,-1.0948,-3.9941;-4.1924,-2.921,-2.3233;-.6748,-2.3,-.3108;-3.7378,-2.7862,2.6393;1.0448,-2.1446,1.4822;-2.0235,-2.6547,4.4468;.3671,-2.3186,3.8653; 0.1642702 0.0884325 0.0801014 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= 782 RedAO= T EigKep= 1.15D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.87D-07 NBFU= 780 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= 798 798 798 798 798 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80280423808 -6278.80280424 1 6.267796314882e+03 -2.231163342613e+04 6.076634980969e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 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. PT1924.500S 2023-05-11T08:03:25.000 -482.84827 -482.84580 -62.50101 -62.49850 -56.32148 -56.31903 -56.31745 -56.31731 -56.31490 -56.31482 -19.19318 -19.17330 -19.13365 -14.33609 -10.32673 -10.29205 -10.27794 -10.24954 -10.24215 -10.23592 -10.21022 -10.20708 -10.20488 -10.20150 -10.20116 -10.18651 -10.18534 -10.18410 -10.18403 -10.18209 -10.18154 -10.18141 -10.18034 -10.17670 -10.16070 -10.15788 -8.71069 -8.70811 -6.54242 -6.53999 -6.52901 -6.52871 -6.52627 -6.52614 -2.65328 -2.65081 -2.64946 -2.64926 -2.64687 -2.64679 -2.63860 -2.63860 -2.63589 -2.63589 -1.13439 -1.08743 -1.04549 -0.93552 -0.90146 -0.88129 -0.86647 -0.86350 -0.81735 -0.79015 -0.77121 -0.76540 -0.75838 -0.75368 -0.73983 -0.72712 -0.69362 -0.67300 -0.64697 -0.62698 -0.62151 -0.61451 -0.59511 -0.57955 -0.55986 -0.55186 -0.54600 -0.52016 -0.50792 -0.50388 -0.49549 -0.48479 -0.48176 -0.47923 -0.47483 -0.46005 -0.45464 -0.44881 -0.44297 -0.43322 -0.43116 -0.42327 -0.41956 -0.41491 -0.40750 -0.40254 -0.39803 -0.39337 -0.38612 -0.38293 -0.38214 -0.37768 -0.37474 -0.37204 -0.36726 -0.36441 -0.35804 -0.35047 -0.34608 -0.33867 -0.33671 -0.33100 -0.32131 -0.30843 -0.30799 -0.29607 -0.28784 -0.27294 -0.26587 -0.26343 -0.24560 -0.23797 -0.05250 -0.04538 -0.03771 -0.02700 -0.02170 -0.01478 -0.01308 -0.00741 -0.00061 0.00120 0.00625 0.01253 0.01526 0.01936 0.02551 0.02972 0.03324 0.03348 0.03599 0.04218 0.04462 0.05054 0.05112 0.05287 0.05480 0.05823 0.06286 0.06712 0.06949 0.07226 0.07538 0.07742 0.08161 0.08495 0.08775 0.09008 0.09195 0.09445 0.09796 0.09977 0.10141 0.10528 0.10737 0.10920 0.11122 0.11383 0.11714 0.11984 0.12216 0.12441 0.13045 0.13103 0.13312 0.13665 0.13932 0.14091 0.14352 0.14581 0.14930 0.15230 0.15547 0.15822 0.16093 0.16203 0.16424 0.16635 0.16848 0.16989 0.17734 0.17833 0.17980 0.18150 0.18406 0.18640 0.18741 0.18870 0.19381 0.19825 0.19906 0.20307 0.20396 0.20490 0.20884 0.21116 0.21321 0.21462 0.21563 0.22142 0.22199 0.22312 0.22480 0.22659 0.22760 0.23193 0.23267 0.23456 0.23552 0.23824 0.24246 0.24375 0.24402 0.24808 0.24873 0.25179 0.25248 0.25688 0.25951 0.26233 0.26460 0.26703 0.26838 0.26948 0.27070 0.27210 0.27440 0.27999 0.28216 0.28447 0.28766 0.29253 0.29500 0.29552 0.30037 0.30312 0.30619 0.30949 0.31189 0.31458 0.31809 0.32070 0.32486 0.32663 0.33016 0.33451 0.33806 0.33929 0.34086 0.34384 0.34695 0.34910 0.35589 0.35745 0.35878 0.36430 0.36626 0.36958 0.37430 0.37718 0.38357 0.38712 0.38980 0.39489 0.40027 0.40605 0.40687 0.41654 0.41839 0.42505 0.43285 0.43414 0.43665 0.44404 0.45120 0.45503 0.46004 0.46380 0.46951 0.47592 0.48725 0.49347 0.49848 0.50141 0.50714 0.51874 0.52640 0.53398 0.53638 0.54023 0.54310 0.55364 0.55775 0.56192 0.56822 0.56911 0.57156 0.57445 0.57783 0.58133 0.58894 0.59342 0.59637 0.60144 0.60738 0.61673 0.62059 0.62261 0.62679 0.63174 0.63337 0.63561 0.63865 0.64522 0.64933 0.65245 0.65620 0.66168 0.66329 0.66911 0.67061 0.67528 0.67753 0.67952 0.68163 0.68624 0.68998 0.69392 0.69731 0.70149 0.70359 0.70594 0.70884 0.71179 0.71344 0.71502 0.71945 0.73158 0.73390 0.73614 0.74362 0.74498 0.74767 0.75200 0.75353 0.75650 0.76354 0.76800 0.76939 0.77781 0.78288 0.78339 0.78724 0.78949 0.79500 0.79871 0.80728 0.81274 0.82004 0.82687 0.82895 0.83053 0.83711 0.84121 0.84396 0.85120 0.85572 0.86115 0.86438 0.87232 0.87594 0.88046 0.89092 0.89838 0.90869 0.91093 0.91592 0.92265 0.92769 0.93227 0.93575 0.93846 0.94841 0.95363 0.95486 0.96231 0.96934 0.97343 0.98390 0.98684 1.00087 1.00260 1.00453 1.01229 1.01538 1.03093 1.03994 1.04390 1.05769 1.05997 1.06522 1.06932 1.07496 1.07929 1.08194 1.09073 1.10326 1.10916 1.12170 1.12927 1.14201 1.14491 1.15052 1.15981 1.16778 1.17102 1.17776 1.18760 1.19458 1.20143 1.20620 1.21904 1.22388 1.25041 1.26182 1.28785 1.29301 1.30736 1.31779 1.32678 1.32903 1.33348 1.35383 1.37181 1.38249 1.39694 1.39735 1.40177 1.41905 1.42368 1.43597 1.44855 1.45542 1.47396 1.47485 1.48355 1.49318 1.50954 1.51646 1.52314 1.53033 1.53367 1.53593 1.54614 1.55066 1.55373 1.55881 1.56516 1.56662 1.57197 1.57688 1.58773 1.59092 1.60444 1.61065 1.61736 1.62092 1.62438 1.62758 1.63715 1.64490 1.65071 1.66352 1.66375 1.67823 1.68359 1.68519 1.68861 1.69459 1.69864 1.70931 1.71914 1.72818 1.73293 1.73856 1.74862 1.75587 1.75718 1.76731 1.77389 1.78162 1.78826 1.79713 1.79862 1.81119 1.81928 1.82352 1.83798 1.84042 1.84438 1.85357 1.86084 1.87539 1.88250 1.89011 1.90192 1.91062 1.91321 1.92534 1.92918 1.93130 1.93873 1.94358 1.95758 1.96169 1.96966 1.97840 1.98445 1.99478 1.99897 2.00323 2.00771 2.01497 2.02141 2.02476 2.02740 2.03576 2.04357 2.04704 2.05306 2.05525 2.06242 2.07605 2.08314 2.09051 2.09117 2.09742 2.10269 2.10435 2.11308 2.12815 2.13327 2.14801 2.15896 2.17952 2.18562 2.19468 2.21209 2.21773 2.23214 2.23670 2.25192 2.25525 2.26524 2.27269 2.28572 2.32004 2.33654 2.33962 2.34831 2.35871 2.39146 2.40384 2.41015 2.42192 2.42610 2.43589 2.46616 2.47248 2.48327 2.48939 2.49080 2.50720 2.51574 2.53304 2.54432 2.55302 2.57875 2.58189 2.58478 2.60741 2.62422 2.64018 2.65149 2.65738 2.66331 2.67283 2.68726 2.69380 2.69855 2.71454 2.71998 2.72738 2.73282 2.74239 2.75037 2.75370 2.75886 2.76900 2.77180 2.77434 2.78257 2.78550 2.78811 2.80013 2.80511 2.80779 2.81448 2.82170 2.83347 2.83358 2.83891 2.84960 2.86106 2.86484 2.87546 2.88728 2.89522 2.89721 2.90339 2.90715 2.92883 2.93723 2.94095 2.95087 2.96298 2.96934 2.97360 2.98664 2.99512 3.00902 3.01741 3.02710 3.04910 3.05525 3.07137 3.08269 3.09722 3.10675 3.10933 3.12059 3.14295 3.15259 3.16158 3.17079 3.17280 3.18712 3.20161 3.22299 3.24219 3.25119 3.25943 3.27256 3.29039 3.33117 3.34362 3.36099 3.38005 3.38173 3.39813 3.41732 3.43548 3.45062 3.52580 3.54766 3.55548 3.58081 3.59240 3.62905 3.65417 3.66343 3.67587 3.70763 3.71574 3.73244 3.76629 3.81355 3.83745 3.85667 3.86611 3.89604 3.94983 3.99587 4.00752 4.01777 4.02331 4.03716 4.09096 4.12498 4.13918 4.14401 4.15252 4.15729 4.17008 4.17223 4.18130 4.18263 4.19433 4.20967 4.22155 4.23957 4.24892 4.26284 4.31842 4.36215 4.39957 4.52970 4.54254 4.56440 4.58063 4.65455 4.84067 4.85176 5.09846 5.13232 5.15564 5.23501 5.42995 5.44239 5.64972 5.86299 5.87647 6.71510 6.78488 7.56340 7.58848 7.60587 7.65643 7.71587 7.75903 23.54281 23.59861 23.63024 23.78088 23.80810 23.86098 23.88819 23.94499 23.95533 23.96780 23.98113 23.99324 24.01451 24.02651 24.07069 24.07865 24.09328 24.09961 24.18065 24.19217 24.19584 24.34412 35.86907 47.97392 48.03620 49.93497 49.98373 50.00980 289.76003 289.78436 289.80005 289.86147 289.93308 289.972401020 .776851020 .85494 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 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.062743 -0.012946 0.140521 -0.327833 -0.023742 -0.349086 0.009662 0.880921 -0.489109 -0.519854 -0.414973 -0.713436 -0.058130 -0.052850 0.328662 0.702073 -0.416260 0.947202 -0.481340 -0.834093 -0.218135 -0.615141 -0.615969 0.122853 -0.230003 0.377179 -0.053624 -0.440840 0.190907 0.209018 0.172640 0.177578 0.140717 0.171388 0.174830 0.158569 0.190902 0.254694 0.227087 0.163146 0.175434 0.171331 0.163430 0.169586 0.174254 0.170390 0.165128 -0.00000 3.1087 -2.4810 0.3629 3.9939 -206.8113 -220.4556 -166.7640 23.7461 22.1987 -2.8014 -8.8010 -22.4453 31.2463 23.7461 22.1987 -2.8014 315.9395 -140.6315 -55.2446 169.2285 -71.0785 -71.5184 17.0868 -23.0775 -39.3854 37.6057 -9753.4473 -5637.7682 -3084.5976 332.0853 92.3043 224.4615 134.9823 -40.3779 -24.0168 -2600.4594 -1903.9176 -1276.0163 -92.4365 82.9906 40.3038 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-326 VALENTIN 2023-05-11T00:00:00.000 0 Wavefunction Deltamethrin-trans/ CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8028042 RMSD=4.711e-09 Dipole=-1.3468465,-0.3559454,0.7268878 Quadrupole=6.2011466,-0.4776167,-5.7235299,-17.3050477,25.8854508,3.6949475 PG=C01 [X(C22H19Br2N1O3)] 0 -1.0605860859 -0.3891257355 2.3570850691 0 -3.2638026342 1.8220422588 3.1402187917 0 2.0667139774 1.1037270864 -0.7993327495 0 2.6216987955 3.2715723027 -1.0690448107 0 1.410972907 -3.7993348434 -1.4759893985 0 4.0208879031 1.1327084215 -3.5925833211 0 -0.7370593862 2.1428381147 -1.647989592 0 -0.65370505 1.6217738965 -0.2309287656 0 0.3340183926 2.7003744071 -0.6994552978 0 -0.3509353416 1.1943039797 -2.76646532 0 -1.8315160692 3.1144572997 -2.0452736401 0 -1.6421040071 1.9682098235 0.801893201 0 1.7723568358 2.4222250467 -0.8706206663 0 -1.9283682686 1.2525753254 1.8891081745 0 3.4194799924 0.6730957414 -1.0773664675 0 3.4590910395 -0.8128071922 -0.7847417481 0 3.7484718791 0.9494527838 -2.486182135 0 2.4541448882 -1.6163387118 -1.3226153468 0 4.4470956667 -1.3588229572 0.030570894 0 2.4119516406 -2.9654337388 -0.9966030312 0 4.4173890257 -2.7281122276 0.3078371592 0 3.3987979648 -3.5352732438 -0.1918245217 0 0.1770904939 -3.2135652942 -1.7847152029 0 -0.5348046664 -2.5165540289 -0.810070125 0 -0.3255224556 -3.3771084243 -3.0691222517 0 -1.7678016957 -1.9605607637 -1.1386042318 0 -1.5696041169 -2.8260443938 -3.3840952498 0 -2.2889884774 -2.1138240778 -2.4251502431 0 -0.2179488348 0.6349528703 -0.1479897818 0 0.1559604611 3.7140175601 -0.3631382697 0 0.0601309857 1.7548032986 -3.6114514148 0 -1.2407287248 0.6612825203 -3.1119878337 0 0.3822506664 0.4539932136 -2.453807516 0 -2.7533435048 2.5670977765 -2.2649476749 0 -1.5336722464 3.6518945891 -2.9500277326 0 -2.0453457757 3.854262082 -1.2727357025 0 -2.1917427451 2.8945112006 0.6737068137 0 4.1247859228 1.220580636 -0.4495139859 0 1.698197138 -1.1860184264 -1.9637991908 0 5.2211878151 -0.7267541577 0.4491599252 0 5.1814066976 -3.1654304622 0.9396705659 0 3.3512769109 -4.5916704644 0.043388595 0 -0.1115823612 -2.4010565391 0.1796533307 0 0.2552356254 -3.9192242533 -3.8056093705 0 -2.3208380808 -1.4055810714 -0.3895712121 0 -1.9676781635 -2.9465501463 -4.3850601144 0 -3.2476341822 -1.6763666618 -2.6779495403 Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0606,-.3891,2.3571;-3.2638,1.822,3.1402;2.0667,1.1037,-.7993;2.6217,3.2716,-1.069;1.411,-3.7993,-1.476;4.0209,1.1327,-3.5926;-.7371,2.1428,-1.648;-.6537,1.6218,-.2309;.334,2.7004,-.6995;-.3509,1.1943,-2.7665;-1.8315,3.1145,-2.0453;-1.6421,1.9682,.8019;1.7724,2.4222,-.8706;-1.9284,1.2526,1.8891;3.4195,.6731,-1.0774;3.4591,-.8128,-.7847;3.7485,.9495,-2.4862;2.4541,-1.6163,-1.3226;4.4471,-1.3588,.0306;2.412,-2.9654,-.9966;4.4174,-2.7281,.3078;3.3988,-3.5353,-.1918;.1771,-3.2136,-1.7847;-.5348,-2.5166,-.8101;-.3255,-3.3771,-3.0691;-1.7678,-1.9606,-1.1386;-1.5696,-2.826,-3.3841;-2.289,-2.1138,-2.4251;-.2179,.635,-.148;.156,3.714,-.3631;.0601,1.7548,-3.6115;-1.2407,.6613,-3.112;.3823,.454,-2.4538;-2.7533,2.5671,-2.2649;-1.5337,3.6519,-2.95;-2.0453,3.8543,-1.2727;-2.1917,2.8945,.6737;4.1248,1.2206,-.4495;1.6982,-1.186,-1.9638;5.2212,-.7268,.4492;5.1814,-3.1654,.9397;3.3513,-4.5917,.0434;-.1116,-2.4011,.1797;.2552,-3.9192,-3.8056;-2.3208,-1.4056,-.3896;-1.9677,-2.9465,-4.3851;-3.2476,-1.6764,-2.678; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/water #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 Deltamethrin-trans/ CONF39 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 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 814 A 782 A 782 1276 814 126 126 3688.4467901674 47 47 47 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 -0.0620494714 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.218187 0.000000 4.687386 6.667117 0.000000 6.220796 7.379578 2.253953 0.000000 5.694786 8.646548 4.992782 7.185345 0.000000 7.970942 9.943466 3.409089 3.591757 5.967971 0.000000 4.749330 5.423493 3.108233 3.590331 6.320842 5.238308 0.000000 3.302588 4.268179 2.827036 3.761987 5.933084 5.778557 1.512123 0.000000 4.564249 5.334687 2.358282 2.386702 6.633932 4.941738 1.535504 1.535739 0.000000 5.409401 6.615721 3.118147 4.004102 5.450328 4.449618 1.516508 2.589082 2.647629 0.000000 5.678925 5.532731 4.559781 4.561670 7.657568 6.369625 1.516481 2.628153 2.583066 2.529669 0.000000 2.883369 2.849393 4.131172 4.835202 6.911917 7.216576 2.617542 1.470942 2.587503 3.872884 3.075080 0.000000 5.132966 6.466062 1.352836 1.217434 6.261380 3.758700 2.641880 2.633572 1.474952 3.100062 3.853167 3.829096 0.000000 1.915001 1.916496 4.817733 5.790521 6.927978 8.090547 3.837036 2.501126 3.730305 4.915898 4.353774 1.332710 4.762305 0.000000 5.744107 7.985886 1.446624 2.718199 4.918906 2.626643 4.445512 4.266999 3.711165 4.164222 5.871120 5.552348 2.411475 6.142902 0.000000 5.520694 8.218579 2.368972 4.179020 3.686727 3.461881 5.204682 4.811339 4.702744 4.740467 6.708418 6.022762 3.649367 6.359245 1.514961 0.000000 6.955291 9.032707 2.386959 2.944509 5.388448 1.154087 4.716644 4.991728 4.232802 4.116267 6.001492 6.395906 2.946884 7.173671 1.472878 2.466617 0.000000 5.234461 8.027096 2.796906 4.897351 2.424294 3.894188 4.941767 4.619078 4.849462 4.225268 6.424139 5.843097 4.120574 6.144287 2.496704 1.394592 3.100396 0.000000 6.057024 8.902009 3.524076 5.097233 4.176585 4.417763 6.477242 5.913587 5.824725 6.112526 7.983754 6.981578 4.718336 7.135832 2.532235 1.392487 3.485722 2.422660 0.000000 5.472029 8.499848 4.088542 6.240952 1.388222 5.111023 6.036142 5.570187 6.042142 5.298054 7.488111 6.634063 5.426953 6.705021 3.776312 2.403162 4.396757 1.388568 2.788924 0.000000 6.299086 9.366269 4.629740 6.412217 3.656240 5.502402 7.356613 6.702818 6.867097 6.897362 8.872517 7.682251 5.908547 7.656039 3.805631 2.404258 4.666742 2.783656 1.397395 2.404093 0.000000 6.023395 9.175706 4.864549 6.906992 2.381230 5.808804 7.174028 6.558921 6.966625 6.561873 8.660853 7.529043 6.212718 7.458718 4.300579 2.786935 5.049665 2.419373 2.425969 1.395081 1.392372 0.000000 5.163701 7.839137 4.814631 6.967446 1.400323 6.077274 5.435570 5.146356 6.014740 4.546642 6.644265 6.070486 5.928117 6.154376 5.110730 4.187495 5.529696 2.819512 4.996827 2.382707 4.753375 3.608351 0.000000 3.851398 6.471138 4.458077 6.597953 2.423845 6.466361 4.738455 4.180347 5.289937 4.199019 5.908932 4.892611 5.451440 4.840859 5.087404 4.342188 5.759255 3.163370 5.183276 2.986580 5.081210 4.110139 1.393755 0.000000 6.237955 8.615136 5.563508 7.542637 2.394110 6.285200 5.714787 5.757766 6.556380 4.581491 6.742159 6.729827 6.547272 6.970447 5.864835 5.110512 5.971296 3.725204 6.038167 3.458117 5.858350 4.708972 1.388909 2.426452 0.000000 3.897359 5.903764 4.920211 6.829917 3.687754 7.007086 4.261430 3.859820 5.131746 3.822383 5.155765 4.383671 5.640332 4.417813 5.817885 5.363111 6.380707 4.239951 6.352480 4.301194 6.398274 5.483599 2.402100 1.391885 2.795295 0.000000 6.257701 8.187899 5.945327 7.752897 3.670423 6.853378 5.328882 5.528510 6.432136 4.246154 6.095129 6.364953 6.710484 6.676116 6.515822 6.008123 6.583507 4.680133 7.072012 4.644603 7.034489 5.947993 2.399819 2.791451 1.396646 2.414658 0.000000 5.230041 6.885829 5.654031 7.413256 4.175113 7.191482 4.596916 4.630708 5.747582 3.849189 5.261988 5.243593 6.283855 5.484115 6.493848 6.117516 6.770400 4.894935 7.209398 4.986464 7.267879 6.273689 2.775092 2.418230 2.421939 1.396541 1.394398 0.000000 2.834462 4.636671 2.421504 3.982926 4.907125 5.484590 2.189336 1.081933 2.207883 2.680853 3.514431 2.169809 2.770894 2.730707 3.754475 4.002760 4.615035 3.686210 5.076383 4.538646 5.744941 5.520287 4.200716 3.235853 4.963993 3.181203 4.927256 4.126795 0.000000 5.071034 5.248606 3.264178 2.602677 7.698309 5.659517 2.217416 2.247336 1.082722 3.518790 2.671912 2.763726 2.130494 3.933921 4.517509 5.619659 5.005624 5.883447 6.656017 7.078548 7.753130 7.943397 7.071968 6.284658 7.605146 6.041775 7.407845 6.647812 3.109138 0.000000 6.440176 7.525829 3.515436 3.914850 6.101920 4.009358 2.154360 3.457628 3.073897 1.094137 2.807116 4.735056 3.299897 5.870479 4.344756 5.112322 3.939375 4.725957 6.496496 5.886351 7.378554 7.129197 5.294840 5.142585 5.174878 4.822887 4.867432 4.678883 3.650611 3.794633 0.000000 5.571945 6.673101 4.059964 5.089752 5.441059 5.304510 2.142891 3.093160 3.529595 1.093266 2.739521 4.145796 4.147690 5.082660 5.085014 5.447689 5.036546 4.694838 6.804987 5.565069 7.429502 6.903886 4.334318 3.986954 4.141019 3.323569 3.513353 3.044965 3.135611 4.338906 1.771295 0.000000 5.092869 6.816039 2.448848 3.856352 4.483882 3.872615 2.180457 2.716267 2.850668 1.087831 3.485073 4.121947 2.883195 4.983735 3.341760 3.722568 3.402642 3.139843 5.097196 4.235046 5.833937 5.489114 3.733733 3.516677 3.944223 3.490352 3.928590 3.705405 2.389515 3.879415 1.770878 1.763585 0.000000 5.741766 5.480100 5.246183 5.551355 7.648232 7.050553 2.150822 3.072353 3.464150 2.812054 1.094361 3.316479 4.737837 4.434494 6.565161 7.225587 6.703680 6.745893 8.516371 7.674495 9.277816 8.909861 6.498779 5.734291 6.471059 4.768609 5.633801 4.706625 3.826607 3.660103 3.223125 2.576356 3.785872 0.000000 6.687234 6.590358 4.907283 4.577101 8.146444 6.132888 2.146427 3.505600 3.075506 2.733553 1.093677 4.113814 4.094612 5.415695 6.075674 7.039156 5.951419 6.804810 8.352296 7.948135 9.313072 9.142884 7.170718 6.605067 7.133070 5.902180 6.492565 5.838622 4.322555 3.090423 2.564497 3.009287 3.760794 1.770231 0.000000 5.670246 5.008864 4.969767 4.707688 8.400297 7.041856 2.186641 2.829493 2.705824 3.489646 1.090802 2.832646 4.097228 4.096305 6.326319 7.233153 6.593837 7.083458 8.427732 8.151810 9.359103 9.241878 7.426677 6.563771 7.647059 5.822988 7.022155 6.083212 3.868900 2.385956 3.782902 3.771654 4.341657 1.772720 1.765240 0.000000 3.859475 2.895373 4.848836 5.133087 7.899894 7.739636 2.841019 2.191754 2.881446 4.256062 2.751544 1.084698 4.280431 2.059738 6.283850 6.913986 7.003878 6.776234 7.910667 7.636943 8.684951 8.564194 6.997414 5.850356 7.538220 5.199608 7.041134 5.890314 3.110732 2.694132 4.973173 4.497024 4.728944 3.009699 3.760072 2.175130 0.000000 6.111975 8.236454 2.090858 2.617185 5.798102 3.146014 5.091605 4.800282 4.077031 5.039944 6.450640 5.948276 2.674921 6.489288 1.091510 2.165685 2.088813 3.406091 2.643424 4.555856 4.031299 4.817843 6.085122 5.983975 6.914213 6.731797 7.577138 7.493857 4.392405 4.687885 5.177322 6.015840 4.314095 7.239998 6.646955 6.759031 6.630400 0.000000 5.188060 7.727928 2.595134 4.639349 2.673926 3.663922 4.136604 4.051911 4.308549 3.241782 5.564136 5.362446 3.770936 5.826115 2.684191 2.151792 3.006118 1.080624 3.400561 2.147378 3.864245 3.398667 2.541020 2.843890 3.180889 3.646095 3.922429 4.119626 3.206979 5.380610 3.747860 3.656247 2.159042 5.830333 5.901104 6.316337 6.224050 3.738063 0.000000 6.573801 9.259224 3.854880 5.004888 5.259723 4.608037 6.937817 6.363369 6.078565 6.714110 8.409384 7.381871 4.853074 7.556940 2.745180 2.152883 3.687112 3.403979 1.083488 3.872173 2.161365 3.408775 6.051227 6.157962 7.082985 7.272499 8.075625 8.160170 5.638709 6.785043 7.020199 7.507648 5.765128 9.044832 8.738145 8.760887 8.253213 2.408698 4.294736 0.000000 6.977063 10.051809 5.563376 7.212631 4.522546 6.353119 8.360738 7.637811 7.784059 7.959242 9.875625 8.540114 6.791220 8.424316 4.680503 3.387448 5.542746 3.867244 2.151629 3.385120 1.083598 2.143539 5.698050 6.013128 6.814800 7.352716 8.024106 8.260430 6.691708 8.618540 8.434979 8.503146 6.902740 10.300083 10.329470 10.314881 9.547616 4.720527 4.947824 2.487835 0.000000 6.517600 9.720357 5.898969 7.974985 2.588645 6.814483 8.057845 7.397433 7.926511 7.421533 9.518837 8.278962 7.247284 8.089286 5.383169 3.870043 6.104141 3.394615 3.413544 2.146756 2.163187 1.083309 3.913642 4.487330 4.968072 5.875782 6.251412 6.636716 6.331950 8.908410 8.029149 7.657443 6.364733 9.687248 10.038906 10.108882 9.336235 5.884176 4.284850 4.312632 2.487339 0.000000 3.112826 6.044502 4.241096 6.419407 2.648492 6.617747 4.937457 4.079907 5.195767 4.654409 6.191071 4.671206 5.283592 4.424022 4.847568 4.025208 5.764773 3.074988 4.678677 2.840832 4.542574 3.707723 2.145285 1.082594 3.398969 2.162152 3.873854 3.407140 3.055490 6.144944 5.627889 4.635493 3.915392 6.134944 6.960996 6.706555 5.710884 5.608826 3.057124 5.595924 5.401632 4.099848 0.000000 7.223004 9.674208 6.127740 8.049627 2.603312 6.304565 6.510651 6.656364 7.312557 5.253136 7.544931 7.713032 7.150510 7.996590 6.208474 5.388892 6.135764 4.037789 6.232465 3.667650 5.971826 4.805085 2.141979 3.400721 1.083320 3.878396 2.168584 3.411483 5.860257 8.374177 5.680700 4.868271 4.579141 7.314203 7.826497 8.493245 8.513458 7.256334 3.597891 7.277060 6.881355 4.985222 4.280386 0.000000 3.188344 4.875054 5.071010 6.838576 4.564732 7.544514 4.084513 3.459679 4.899302 4.036031 4.838547 3.641803 5.624745 3.523096 6.143713 5.823669 6.839480 4.869851 6.781123 5.020052 6.902114 6.106466 3.384506 2.144993 3.879201 1.083929 3.398418 2.155506 2.940116 5.687312 5.102701 3.584706 3.876310 4.414326 5.723079 5.340583 4.431480 6.960344 4.321926 7.618821 7.819695 6.520085 2.489136 4.962245 0.000000 7.267720 9.002735 6.748222 8.409720 4.539297 7.289122 5.908287 6.312917 7.125254 4.730791 6.498381 7.152996 7.427173 7.549794 7.284514 6.853100 7.173489 5.540808 7.947830 5.537432 7.927174 6.835853 3.381290 3.875381 2.147964 3.398765 1.083935 2.153583 5.817343 8.065287 5.178147 3.894307 4.562411 5.959233 6.766620 7.479548 7.730416 8.364904 4.732929 8.942984 8.916842 7.113991 4.957748 2.494635 4.296887 0.000000 5.638417 6.788977 6.284936 7.843452 5.258738 7.845946 4.685096 4.857377 5.991539 4.079148 5.035639 5.288664 6.727942 5.583653 7.247914 7.022117 7.475106 5.860957 8.163687 6.043139 8.292989 7.335626 3.858703 3.399166 3.403568 2.154125 2.153180 1.083641 4.574045 6.782260 4.856507 3.111376 4.214823 4.292072 5.603754 5.831636 5.765538 8.228658 5.021125 9.077528 9.292643 7.710402 4.304171 4.309539 2.483737 2.483119 0.000000 C22H19Br2NO3 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0422,-1.2539,-1.4122;5.0017,-.2502,-.6438;-1.311,1.8892,-.4912;-.9462,4.1126,-.4283;-3.2681,-2.6681,.0815;-4.2316,3.1898,.6922;.7085,1.9074,1.8716;1.1945,1.2038,.6245;.6774,2.6464,.526;-.5776,1.4078,2.501;1.6998,2.4384,2.889;2.6185,.9433,.3637;-.5792,2.9809,-.1703;3.113,-.0169,-.4171;-2.6274,2.0729,-1.0623;-3.1247,.6905,-1.4321;-3.5122,2.7126,-.0737;-3.0234,-.3222,-.4787;-3.6329,.4251,-2.7011;-3.3854,-1.6186,-.8196;-4.039,-.8757,-3.0106;-3.9085,-1.904,-2.081;-2.2902,-2.5561,1.0775;-.951,-2.3824,.7327;-2.6882,-2.6574,2.4043;.0031,-2.2933,1.7423;-1.7209,-2.5796,3.4087;-.3783,-2.3921,3.0822;.506,.4642,.2378;1.4164,3.4312,.4246;-1.0974,2.2305,3.0011;-.3419,.648,3.251;-1.2543,.9626,1.7749;2.0209,1.6298,3.5528;1.2204,3.2078,3.5007;2.5854,2.8803,2.4303;3.3399,1.5928,.8478;-2.57,2.7219,-1.9379;-2.6386,-.1045,.5074;-3.7032,1.2162,-3.4381;-4.4376,-1.0948,-3.9941;-4.1924,-2.921,-2.3233;-.6748,-2.3,-.3108;-3.7378,-2.7862,2.6393;1.0448,-2.1446,1.4822;-2.0235,-2.6547,4.4468;.3671,-2.3186,3.8653; 0.1642702 0.0884325 0.0801014 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= 782 RedAO= T EigKep= 1.15D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.87D-07 NBFU= 780 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= 798 798 798 798 798 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80280423807 -6278.80280424 1 6.267796314882e+03 -2.231163342613e+04 6.076634980969e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2390 292.48 0.0004 0.000 125 127 0.69894 -6278.64702321 2 Singlet-A 4.5456 272.76 0.0555 0.000 123 130 -0.10888 126 127 0.25440 126 128 0.63150 3 Singlet-A 4.5980 269.65 0.0079 0.000 126 127 0.65742 126 128 -0.24763 4 Singlet-A 4.9570 250.12 0.0028 0.000 126 129 0.69991 5 Singlet-A 4.9709 249.42 0.0170 0.000 125 128 0.67381 125 129 0.18468 6 Singlet-A 5.0194 247.01 0.1709 0.000 125 128 -0.19998 125 129 0.62338 125 132 0.15390 7 Singlet-A 5.0739 244.35 0.0930 0.000 123 128 0.11734 126 130 0.60098 126 131 -0.27039 8 Singlet-A 5.0897 243.60 0.0742 0.000 122 130 0.12537 124 128 0.20312 124 130 -0.16273 126 130 0.30006 126 131 0.50370 126 132 -0.12263 9 Singlet-A 5.2495 236.18 0.0053 0.000 123 127 0.12105 124 127 0.66138 124 128 0.13238 126 131 -0.12400 10 Singlet-A 5.2806 234.79 0.0139 0.000 122 128 0.11228 123 127 -0.16499 123 128 -0.23432 123 130 0.10310 124 127 -0.16382 124 128 0.52842 126 131 -0.23681 PT96476.100S 2023-05-11T09:10:36.000 -482.84827 -482.84580 -62.50101 -62.49850 -56.32148 -56.31903 -56.31745 -56.31731 -56.31490 -56.31482 -19.19318 -19.17330 -19.13365 -14.33609 -10.32673 -10.29205 -10.27794 -10.24954 -10.24215 -10.23592 -10.21022 -10.20708 -10.20488 -10.20150 -10.20116 -10.18651 -10.18534 -10.18410 -10.18403 -10.18209 -10.18154 -10.18141 -10.18034 -10.17670 -10.16070 -10.15788 -8.71069 -8.70811 -6.54242 -6.53999 -6.52901 -6.52871 -6.52627 -6.52614 -2.65328 -2.65081 -2.64946 -2.64926 -2.64687 -2.64679 -2.63860 -2.63860 -2.63589 -2.63589 -1.13439 -1.08743 -1.04549 -0.93552 -0.90146 -0.88129 -0.86647 -0.86350 -0.81735 -0.79015 -0.77121 -0.76540 -0.75838 -0.75368 -0.73983 -0.72712 -0.69362 -0.67300 -0.64697 -0.62698 -0.62151 -0.61451 -0.59511 -0.57955 -0.55986 -0.55186 -0.54600 -0.52016 -0.50792 -0.50388 -0.49549 -0.48479 -0.48176 -0.47923 -0.47483 -0.46005 -0.45464 -0.44881 -0.44297 -0.43322 -0.43116 -0.42327 -0.41956 -0.41491 -0.40750 -0.40254 -0.39803 -0.39337 -0.38612 -0.38293 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0.24375 0.24402 0.24808 0.24873 0.25179 0.25248 0.25688 0.25951 0.26233 0.26460 0.26703 0.26838 0.26948 0.27070 0.27210 0.27440 0.27999 0.28216 0.28447 0.28766 0.29253 0.29500 0.29552 0.30037 0.30312 0.30619 0.30949 0.31189 0.31458 0.31809 0.32070 0.32486 0.32663 0.33016 0.33451 0.33806 0.33929 0.34086 0.34384 0.34695 0.34910 0.35589 0.35745 0.35878 0.36430 0.36626 0.36958 0.37430 0.37718 0.38357 0.38712 0.38980 0.39489 0.40027 0.40605 0.40687 0.41654 0.41839 0.42505 0.43285 0.43414 0.43665 0.44404 0.45120 0.45503 0.46004 0.46380 0.46951 0.47592 0.48725 0.49347 0.49848 0.50141 0.50714 0.51874 0.52640 0.53398 0.53638 0.54023 0.54310 0.55364 0.55775 0.56192 0.56822 0.56911 0.57156 0.57445 0.57783 0.58133 0.58894 0.59342 0.59637 0.60144 0.60738 0.61673 0.62059 0.62261 0.62679 0.63174 0.63337 0.63561 0.63865 0.64522 0.64933 0.65245 0.65620 0.66168 0.66329 0.66911 0.67061 0.67528 0.67753 0.67952 0.68163 0.68624 0.68998 0.69392 0.69731 0.70149 0.70359 0.70594 0.70884 0.71179 0.71344 0.71502 0.71945 0.73158 0.73390 0.73614 0.74362 0.74498 0.74767 0.75200 0.75353 0.75650 0.76354 0.76800 0.76939 0.77781 0.78288 0.78339 0.78724 0.78949 0.79500 0.79871 0.80728 0.81274 0.82004 0.82687 0.82895 0.83053 0.83711 0.84121 0.84396 0.85120 0.85572 0.86115 0.86438 0.87232 0.87594 0.88046 0.89092 0.89838 0.90869 0.91093 0.91592 0.92265 0.92769 0.93227 0.93575 0.93846 0.94841 0.95363 0.95486 0.96231 0.96934 0.97343 0.98390 0.98684 1.00087 1.00260 1.00453 1.01229 1.01538 1.03093 1.03994 1.04390 1.05769 1.05997 1.06522 1.06932 1.07496 1.07929 1.08194 1.09073 1.10326 1.10916 1.12170 1.12927 1.14201 1.14491 1.15052 1.15981 1.16778 1.17102 1.17776 1.18760 1.19458 1.20143 1.20620 1.21904 1.22388 1.25041 1.26182 1.28785 1.29301 1.30736 1.31779 1.32678 1.32903 1.33348 1.35383 1.37181 1.38249 1.39694 1.39735 1.40177 1.41905 1.42368 1.43597 1.44855 1.45542 1.47396 1.47485 1.48355 1.49318 1.50954 1.51646 1.52314 1.53033 1.53367 1.53593 1.54614 1.55066 1.55373 1.55881 1.56516 1.56662 1.57197 1.57688 1.58773 1.59092 1.60444 1.61065 1.61736 1.62092 1.62438 1.62758 1.63715 1.64490 1.65071 1.66352 1.66375 1.67823 1.68359 1.68519 1.68861 1.69459 1.69864 1.70931 1.71914 1.72818 1.73293 1.73856 1.74862 1.75587 1.75718 1.76731 1.77389 1.78162 1.78826 1.79713 1.79862 1.81119 1.81928 1.82352 1.83798 1.84042 1.84438 1.85357 1.86084 1.87539 1.88250 1.89011 1.90192 1.91062 1.91321 1.92534 1.92918 1.93130 1.93873 1.94358 1.95758 1.96169 1.96966 1.97840 1.98445 1.99478 1.99897 2.00323 2.00771 2.01497 2.02141 2.02476 2.02740 2.03576 2.04357 2.04704 2.05306 2.05525 2.06242 2.07605 2.08314 2.09051 2.09117 2.09742 2.10269 2.10435 2.11308 2.12815 2.13327 2.14801 2.15896 2.17952 2.18562 2.19468 2.21209 2.21773 2.23214 2.23670 2.25192 2.25525 2.26524 2.27269 2.28572 2.32004 2.33654 2.33962 2.34831 2.35871 2.39146 2.40384 2.41015 2.42192 2.42610 2.43589 2.46616 2.47248 2.48327 2.48939 2.49080 2.50720 2.51574 2.53304 2.54432 2.55302 2.57875 2.58189 2.58478 2.60741 2.62422 2.64018 2.65149 2.65738 2.66331 2.67283 2.68726 2.69380 2.69855 2.71454 2.71998 2.72738 2.73282 2.74239 2.75037 2.75370 2.75886 2.76900 2.77180 2.77434 2.78257 2.78550 2.78811 2.80013 2.80511 2.80779 2.81448 2.82170 2.83347 2.83358 2.83891 2.84960 2.86106 2.86484 2.87546 2.88728 2.89522 2.89721 2.90339 2.90715 2.92883 2.93723 2.94095 2.95087 2.96298 2.96934 2.97360 2.98664 2.99512 3.00902 3.01741 3.02710 3.04910 3.05525 3.07137 3.08269 3.09722 3.10675 3.10933 3.12059 3.14295 3.15259 3.16158 3.17079 3.17280 3.18712 3.20161 3.22299 3.24219 3.25119 3.25943 3.27256 3.29039 3.33117 3.34362 3.36099 3.38005 3.38173 3.39813 3.41732 3.43548 3.45062 3.52580 3.54766 3.55548 3.58081 3.59240 3.62905 3.65417 3.66343 3.67587 3.70763 3.71574 3.73244 3.76629 3.81355 3.83745 3.85667 3.86611 3.89604 3.94983 3.99587 4.00752 4.01777 4.02331 4.03716 4.09096 4.12498 4.13918 4.14401 4.15252 4.15729 4.17008 4.17223 4.18130 4.18263 4.19433 4.20967 4.22155 4.23957 4.24892 4.26284 4.31842 4.36215 4.39957 4.52970 4.54254 4.56440 4.58063 4.65455 4.84067 4.85176 5.09846 5.13232 5.15564 5.23501 5.42995 5.44239 5.64972 5.86299 5.87647 6.71510 6.78488 7.56340 7.58848 7.60587 7.65643 7.71587 7.75903 23.54281 23.59861 23.63024 23.78088 23.80810 23.86098 23.88819 23.94499 23.95533 23.96780 23.98113 23.99324 24.01451 24.02651 24.07069 24.07865 24.09328 24.09961 24.18065 24.19217 24.19584 24.34412 35.86907 47.97392 48.03620 49.93497 49.98373 50.00980 289.76003 289.78436 289.80005 289.86147 289.93308 289.972401020 .776851020 .85494 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 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.062743 -0.012946 0.140521 -0.327833 -0.023742 -0.349086 0.009662 0.880921 -0.489109 -0.519854 -0.414973 -0.713436 -0.058130 -0.052850 0.328662 0.702073 -0.416260 0.947202 -0.481340 -0.834093 -0.218135 -0.615141 -0.615969 0.122853 -0.230003 0.377179 -0.053624 -0.440840 0.190907 0.209018 0.172640 0.177578 0.140717 0.171388 0.174830 0.158569 0.190902 0.254694 0.227087 0.163146 0.175434 0.171331 0.163430 0.169586 0.174254 0.170390 0.165128 -0.00000 3.1087 -2.4810 0.3629 3.9939 -206.8113 -220.4556 -166.7640 23.7461 22.1987 -2.8014 -8.8010 -22.4453 31.2463 23.7461 22.1987 -2.8014 315.9395 -140.6315 -55.2446 169.2285 -71.0785 -71.5184 17.0868 -23.0775 -39.3854 37.6057 -9753.4473 -5637.7682 -3084.5976 332.0853 92.3043 224.4615 134.9823 -40.3779 -24.0168 -2600.4594 -1903.9176 -1276.0163 -92.4365 82.9906 40.3038 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-326 VALENTIN 2023-05-11T00:00:00.000 0 Electronic spectrum Deltamethrin-trans/ CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8028042 RMSD=4.284e-09 PG=C01 [X(C22H19Br2N1O3)] 0 -1.0605860859 -0.3891257355 2.3570850691 0 -3.2638026342 1.8220422588 3.1402187917 0 2.0667139774 1.1037270864 -0.7993327495 0 2.6216987955 3.2715723027 -1.0690448107 0 1.410972907 -3.7993348434 -1.4759893985 0 4.0208879031 1.1327084215 -3.5925833211 0 -0.7370593862 2.1428381147 -1.647989592 0 -0.65370505 1.6217738965 -0.2309287656 0 0.3340183926 2.7003744071 -0.6994552978 0 -0.3509353416 1.1943039797 -2.76646532 0 -1.8315160692 3.1144572997 -2.0452736401 0 -1.6421040071 1.9682098235 0.801893201 0 1.7723568358 2.4222250467 -0.8706206663 0 -1.9283682686 1.2525753254 1.8891081745 0 3.4194799924 0.6730957414 -1.0773664675 0 3.4590910395 -0.8128071922 -0.7847417481 0 3.7484718791 0.9494527838 -2.486182135 0 2.4541448882 -1.6163387118 -1.3226153468 0 4.4470956667 -1.3588229572 0.030570894 0 2.4119516406 -2.9654337388 -0.9966030312 0 4.4173890257 -2.7281122276 0.3078371592 0 3.3987979648 -3.5352732438 -0.1918245217 0 0.1770904939 -3.2135652942 -1.7847152029 0 -0.5348046664 -2.5165540289 -0.810070125 0 -0.3255224556 -3.3771084243 -3.0691222517 0 -1.7678016957 -1.9605607637 -1.1386042318 0 -1.5696041169 -2.8260443938 -3.3840952498 0 -2.2889884774 -2.1138240778 -2.4251502431 0 -0.2179488348 0.6349528703 -0.1479897818 0 0.1559604611 3.7140175601 -0.3631382697 0 0.0601309857 1.7548032986 -3.6114514148 0 -1.2407287248 0.6612825203 -3.1119878337 0 0.3822506664 0.4539932136 -2.453807516 0 -2.7533435048 2.5670977765 -2.2649476749 0 -1.5336722464 3.6518945891 -2.9500277326 0 -2.0453457757 3.854262082 -1.2727357025 0 -2.1917427451 2.8945112006 0.6737068137 0 4.1247859228 1.220580636 -0.4495139859 0 1.698197138 -1.1860184264 -1.9637991908 0 5.2211878151 -0.7267541577 0.4491599252 0 5.1814066976 -3.1654304622 0.9396705659 0 3.3512769109 -4.5916704644 0.043388595 0 -0.1115823612 -2.4010565391 0.1796533307 0 0.2552356254 -3.9192242533 -3.8056093705 0 -2.3208380808 -1.4055810714 -0.3895712121 0 -1.9676781635 -2.9465501463 -4.3850601144 0 -3.2476341822 -1.6763666618 -2.6779495403 Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0606,-.3891,2.3571;-3.2638,1.822,3.1402;2.0667,1.1037,-.7993;2.6217,3.2716,-1.069;1.411,-3.7993,-1.476;4.0209,1.1327,-3.5926;-.7371,2.1428,-1.648;-.6537,1.6218,-.2309;.334,2.7004,-.6995;-.3509,1.1943,-2.7665;-1.8315,3.1145,-2.0453;-1.6421,1.9682,.8019;1.7724,2.4222,-.8706;-1.9284,1.2526,1.8891;3.4195,.6731,-1.0774;3.4591,-.8128,-.7847;3.7485,.9495,-2.4862;2.4541,-1.6163,-1.3226;4.4471,-1.3588,.0306;2.412,-2.9654,-.9966;4.4174,-2.7281,.3078;3.3988,-3.5353,-.1918;.1771,-3.2136,-1.7847;-.5348,-2.5166,-.8101;-.3255,-3.3771,-3.0691;-1.7678,-1.9606,-1.1386;-1.5696,-2.826,-3.3841;-2.289,-2.1138,-2.4251;-.2179,.635,-.148;.156,3.714,-.3631;.0601,1.7548,-3.6115;-1.2407,.6613,-3.112;.3823,.454,-2.4538;-2.7533,2.5671,-2.2649;-1.5337,3.6519,-2.95;-2.0453,3.8543,-1.2727;-2.1917,2.8945,.6737;4.1248,1.2206,-.4495;1.6982,-1.186,-1.9638;5.2212,-.7268,.4492;5.1814,-3.1654,.9397;3.3513,-4.5917,.0434;-.1116,-2.4011,.1797;.2552,-3.9192,-3.8056;-2.3208,-1.4056,-.3896;-1.9677,-2.9465,-4.3851;-3.2476,-1.6764,-2.678; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/water #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 Deltamethrin-trans/ CONF39 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 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1487 A 1315 A 1315 1949 1487 126 126 3688.4467901674 47 47 47 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 -0.0620494714 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.218187 0.000000 4.687386 6.667117 0.000000 6.220796 7.379578 2.253953 0.000000 5.694786 8.646548 4.992782 7.185345 0.000000 7.970942 9.943466 3.409089 3.591757 5.967971 0.000000 4.749330 5.423493 3.108233 3.590331 6.320842 5.238308 0.000000 3.302588 4.268179 2.827036 3.761987 5.933084 5.778557 1.512123 0.000000 4.564249 5.334687 2.358282 2.386702 6.633932 4.941738 1.535504 1.535739 0.000000 5.409401 6.615721 3.118147 4.004102 5.450328 4.449618 1.516508 2.589082 2.647629 0.000000 5.678925 5.532731 4.559781 4.561670 7.657568 6.369625 1.516481 2.628153 2.583066 2.529669 0.000000 2.883369 2.849393 4.131172 4.835202 6.911917 7.216576 2.617542 1.470942 2.587503 3.872884 3.075080 0.000000 5.132966 6.466062 1.352836 1.217434 6.261380 3.758700 2.641880 2.633572 1.474952 3.100062 3.853167 3.829096 0.000000 1.915001 1.916496 4.817733 5.790521 6.927978 8.090547 3.837036 2.501126 3.730305 4.915898 4.353774 1.332710 4.762305 0.000000 5.744107 7.985886 1.446624 2.718199 4.918906 2.626643 4.445512 4.266999 3.711165 4.164222 5.871120 5.552348 2.411475 6.142902 0.000000 5.520694 8.218579 2.368972 4.179020 3.686727 3.461881 5.204682 4.811339 4.702744 4.740467 6.708418 6.022762 3.649367 6.359245 1.514961 0.000000 6.955291 9.032707 2.386959 2.944509 5.388448 1.154087 4.716644 4.991728 4.232802 4.116267 6.001492 6.395906 2.946884 7.173671 1.472878 2.466617 0.000000 5.234461 8.027096 2.796906 4.897351 2.424294 3.894188 4.941767 4.619078 4.849462 4.225268 6.424139 5.843097 4.120574 6.144287 2.496704 1.394592 3.100396 0.000000 6.057024 8.902009 3.524076 5.097233 4.176585 4.417763 6.477242 5.913587 5.824725 6.112526 7.983754 6.981578 4.718336 7.135832 2.532235 1.392487 3.485722 2.422660 0.000000 5.472029 8.499848 4.088542 6.240952 1.388222 5.111023 6.036142 5.570187 6.042142 5.298054 7.488111 6.634063 5.426953 6.705021 3.776312 2.403162 4.396757 1.388568 2.788924 0.000000 6.299086 9.366269 4.629740 6.412217 3.656240 5.502402 7.356613 6.702818 6.867097 6.897362 8.872517 7.682251 5.908547 7.656039 3.805631 2.404258 4.666742 2.783656 1.397395 2.404093 0.000000 6.023395 9.175706 4.864549 6.906992 2.381230 5.808804 7.174028 6.558921 6.966625 6.561873 8.660853 7.529043 6.212718 7.458718 4.300579 2.786935 5.049665 2.419373 2.425969 1.395081 1.392372 0.000000 5.163701 7.839137 4.814631 6.967446 1.400323 6.077274 5.435570 5.146356 6.014740 4.546642 6.644265 6.070486 5.928117 6.154376 5.110730 4.187495 5.529696 2.819512 4.996827 2.382707 4.753375 3.608351 0.000000 3.851398 6.471138 4.458077 6.597953 2.423845 6.466361 4.738455 4.180347 5.289937 4.199019 5.908932 4.892611 5.451440 4.840859 5.087404 4.342188 5.759255 3.163370 5.183276 2.986580 5.081210 4.110139 1.393755 0.000000 6.237955 8.615136 5.563508 7.542637 2.394110 6.285200 5.714787 5.757766 6.556380 4.581491 6.742159 6.729827 6.547272 6.970447 5.864835 5.110512 5.971296 3.725204 6.038167 3.458117 5.858350 4.708972 1.388909 2.426452 0.000000 3.897359 5.903764 4.920211 6.829917 3.687754 7.007086 4.261430 3.859820 5.131746 3.822383 5.155765 4.383671 5.640332 4.417813 5.817885 5.363111 6.380707 4.239951 6.352480 4.301194 6.398274 5.483599 2.402100 1.391885 2.795295 0.000000 6.257701 8.187899 5.945327 7.752897 3.670423 6.853378 5.328882 5.528510 6.432136 4.246154 6.095129 6.364953 6.710484 6.676116 6.515822 6.008123 6.583507 4.680133 7.072012 4.644603 7.034489 5.947993 2.399819 2.791451 1.396646 2.414658 0.000000 5.230041 6.885829 5.654031 7.413256 4.175113 7.191482 4.596916 4.630708 5.747582 3.849189 5.261988 5.243593 6.283855 5.484115 6.493848 6.117516 6.770400 4.894935 7.209398 4.986464 7.267879 6.273689 2.775092 2.418230 2.421939 1.396541 1.394398 0.000000 2.834462 4.636671 2.421504 3.982926 4.907125 5.484590 2.189336 1.081933 2.207883 2.680853 3.514431 2.169809 2.770894 2.730707 3.754475 4.002760 4.615035 3.686210 5.076383 4.538646 5.744941 5.520287 4.200716 3.235853 4.963993 3.181203 4.927256 4.126795 0.000000 5.071034 5.248606 3.264178 2.602677 7.698309 5.659517 2.217416 2.247336 1.082722 3.518790 2.671912 2.763726 2.130494 3.933921 4.517509 5.619659 5.005624 5.883447 6.656017 7.078548 7.753130 7.943397 7.071968 6.284658 7.605146 6.041775 7.407845 6.647812 3.109138 0.000000 6.440176 7.525829 3.515436 3.914850 6.101920 4.009358 2.154360 3.457628 3.073897 1.094137 2.807116 4.735056 3.299897 5.870479 4.344756 5.112322 3.939375 4.725957 6.496496 5.886351 7.378554 7.129197 5.294840 5.142585 5.174878 4.822887 4.867432 4.678883 3.650611 3.794633 0.000000 5.571945 6.673101 4.059964 5.089752 5.441059 5.304510 2.142891 3.093160 3.529595 1.093266 2.739521 4.145796 4.147690 5.082660 5.085014 5.447689 5.036546 4.694838 6.804987 5.565069 7.429502 6.903886 4.334318 3.986954 4.141019 3.323569 3.513353 3.044965 3.135611 4.338906 1.771295 0.000000 5.092869 6.816039 2.448848 3.856352 4.483882 3.872615 2.180457 2.716267 2.850668 1.087831 3.485073 4.121947 2.883195 4.983735 3.341760 3.722568 3.402642 3.139843 5.097196 4.235046 5.833937 5.489114 3.733733 3.516677 3.944223 3.490352 3.928590 3.705405 2.389515 3.879415 1.770878 1.763585 0.000000 5.741766 5.480100 5.246183 5.551355 7.648232 7.050553 2.150822 3.072353 3.464150 2.812054 1.094361 3.316479 4.737837 4.434494 6.565161 7.225587 6.703680 6.745893 8.516371 7.674495 9.277816 8.909861 6.498779 5.734291 6.471059 4.768609 5.633801 4.706625 3.826607 3.660103 3.223125 2.576356 3.785872 0.000000 6.687234 6.590358 4.907283 4.577101 8.146444 6.132888 2.146427 3.505600 3.075506 2.733553 1.093677 4.113814 4.094612 5.415695 6.075674 7.039156 5.951419 6.804810 8.352296 7.948135 9.313072 9.142884 7.170718 6.605067 7.133070 5.902180 6.492565 5.838622 4.322555 3.090423 2.564497 3.009287 3.760794 1.770231 0.000000 5.670246 5.008864 4.969767 4.707688 8.400297 7.041856 2.186641 2.829493 2.705824 3.489646 1.090802 2.832646 4.097228 4.096305 6.326319 7.233153 6.593837 7.083458 8.427732 8.151810 9.359103 9.241878 7.426677 6.563771 7.647059 5.822988 7.022155 6.083212 3.868900 2.385956 3.782902 3.771654 4.341657 1.772720 1.765240 0.000000 3.859475 2.895373 4.848836 5.133087 7.899894 7.739636 2.841019 2.191754 2.881446 4.256062 2.751544 1.084698 4.280431 2.059738 6.283850 6.913986 7.003878 6.776234 7.910667 7.636943 8.684951 8.564194 6.997414 5.850356 7.538220 5.199608 7.041134 5.890314 3.110732 2.694132 4.973173 4.497024 4.728944 3.009699 3.760072 2.175130 0.000000 6.111975 8.236454 2.090858 2.617185 5.798102 3.146014 5.091605 4.800282 4.077031 5.039944 6.450640 5.948276 2.674921 6.489288 1.091510 2.165685 2.088813 3.406091 2.643424 4.555856 4.031299 4.817843 6.085122 5.983975 6.914213 6.731797 7.577138 7.493857 4.392405 4.687885 5.177322 6.015840 4.314095 7.239998 6.646955 6.759031 6.630400 0.000000 5.188060 7.727928 2.595134 4.639349 2.673926 3.663922 4.136604 4.051911 4.308549 3.241782 5.564136 5.362446 3.770936 5.826115 2.684191 2.151792 3.006118 1.080624 3.400561 2.147378 3.864245 3.398667 2.541020 2.843890 3.180889 3.646095 3.922429 4.119626 3.206979 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2.146756 2.163187 1.083309 3.913642 4.487330 4.968072 5.875782 6.251412 6.636716 6.331950 8.908410 8.029149 7.657443 6.364733 9.687248 10.038906 10.108882 9.336235 5.884176 4.284850 4.312632 2.487339 0.000000 3.112826 6.044502 4.241096 6.419407 2.648492 6.617747 4.937457 4.079907 5.195767 4.654409 6.191071 4.671206 5.283592 4.424022 4.847568 4.025208 5.764773 3.074988 4.678677 2.840832 4.542574 3.707723 2.145285 1.082594 3.398969 2.162152 3.873854 3.407140 3.055490 6.144944 5.627889 4.635493 3.915392 6.134944 6.960996 6.706555 5.710884 5.608826 3.057124 5.595924 5.401632 4.099848 0.000000 7.223004 9.674208 6.127740 8.049627 2.603312 6.304565 6.510651 6.656364 7.312557 5.253136 7.544931 7.713032 7.150510 7.996590 6.208474 5.388892 6.135764 4.037789 6.232465 3.667650 5.971826 4.805085 2.141979 3.400721 1.083320 3.878396 2.168584 3.411483 5.860257 8.374177 5.680700 4.868271 4.579141 7.314203 7.826497 8.493245 8.513458 7.256334 3.597891 7.277060 6.881355 4.985222 4.280386 0.000000 3.188344 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7.335626 3.858703 3.399166 3.403568 2.154125 2.153180 1.083641 4.574045 6.782260 4.856507 3.111376 4.214823 4.292072 5.603754 5.831636 5.765538 8.228658 5.021125 9.077528 9.292643 7.710402 4.304171 4.309539 2.483737 2.483119 0.000000 C22H19Br2NO3 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0422,-1.2539,-1.4122;5.0017,-.2502,-.6438;-1.311,1.8892,-.4912;-.9462,4.1126,-.4283;-3.2681,-2.6681,.0815;-4.2316,3.1898,.6922;.7085,1.9074,1.8716;1.1945,1.2038,.6245;.6774,2.6464,.526;-.5776,1.4078,2.501;1.6998,2.4384,2.889;2.6185,.9433,.3637;-.5792,2.9809,-.1703;3.113,-.0169,-.4171;-2.6274,2.0729,-1.0623;-3.1247,.6905,-1.4321;-3.5122,2.7126,-.0737;-3.0234,-.3222,-.4787;-3.6329,.4251,-2.7011;-3.3854,-1.6186,-.8196;-4.039,-.8757,-3.0106;-3.9085,-1.904,-2.081;-2.2902,-2.5561,1.0775;-.951,-2.3824,.7327;-2.6882,-2.6574,2.4043;.0031,-2.2933,1.7423;-1.7209,-2.5796,3.4087;-.3783,-2.3921,3.0822;.506,.4642,.2378;1.4164,3.4312,.4246;-1.0974,2.2305,3.0011;-.3419,.648,3.251;-1.2543,.9626,1.7749;2.0209,1.6298,3.5528;1.2204,3.2078,3.5007;2.5854,2.8803,2.4303;3.3399,1.5928,.8478;-2.57,2.7219,-1.9379;-2.6386,-.1045,.5074;-3.7032,1.2162,-3.4381;-4.4376,-1.0948,-3.9941;-4.1924,-2.921,-2.3233;-.6748,-2.3,-.3108;-3.7378,-2.7862,2.6393;1.0448,-2.1446,1.4822;-2.0235,-2.6547,4.4468;.3671,-2.3186,3.8653; 0.1642702 0.0884325 0.0801014 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= 1315 RedAO= T EigKep= 1.07D-06 NBF= 1315 NBsUse= 1310 1.00D-06 EigRej= 9.70D-07 NBFU= 1310 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= 1460 1460 1460 1460 1460 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80808917818 -6278.88742236326 -0.079333185076 -6278.88731531959 0.000107043670 -6278.88775300241 -0.000437682827 -6278.88785257085 -0.000099568435 -6278.88785872236 -0.000006151517 -6278.88785950304 -0.000000780674 -6278.88785955039 -0.000000047356 -6278.88785956555 -0.000000015158 -6278.88785956575 -0.000000000198 -6278.88785956624 -0.000000000489 -6278.88785956616 0.000000000082 -6278.88785957 12 6.267496991845e+03 -2.231183824457e+04 6.077054067118e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242261460 LenY= 4240048804 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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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 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.053656 -0.086530 -0.309174 -0.815514 -0.853533 -1.195470 -0.064843 0.662601 -0.576705 -0.622669 -0.454774 0.010579 0.782911 -0.378746 0.486680 0.951385 0.728025 -0.524782 -0.720399 0.354745 -0.074789 -0.320061 0.325020 -0.004417 -0.369800 0.257145 -0.092091 -0.478936 0.251093 0.156366 0.162468 0.179952 0.283251 0.161592 0.155062 0.166794 0.174578 0.186613 0.256507 0.164542 0.158999 0.162637 0.169058 0.163597 0.173710 0.157939 0.153043 -0.00000 3.0716 -2.6434 0.3191 4.0650 -206.7917 -219.7094 -166.9585 24.2196 21.8534 -2.8867 -8.9718 -21.8896 30.8614 24.2196 21.8534 -2.8867 310.3218 -142.5663 -56.1343 167.7082 -73.3335 -70.8321 18.9048 -22.4602 -39.1395 37.0407 -9765.4478 -5614.6731 -3092.8206 340.0425 91.2986 229.6276 132.0601 -45.0546 -22.2200 -2591.8362 -1906.4815 -1276.9054 -93.1874 80.7957 38.8687 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-326 VALENTIN 2023-05-11T00:00:00.000 0 Single Point Deltamethrin-trans/ CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8878596 RMSD=5.190e-09 Dipole=-1.3510351,-0.4210904,0.7450501 Quadrupole=5.7213101,0.0802465,-5.8015566,-17.1791007,25.8326217,3.8841013 PG=C01 [X(C22H19Br2N1O3)] 0 -1.0605860859 -0.3891257355 2.3570850691 0 -3.2638026342 1.8220422588 3.1402187917 0 2.0667139774 1.1037270864 -0.7993327495 0 2.6216987955 3.2715723027 -1.0690448107 0 1.410972907 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