Gaussian 16 GINC-DEPAZ02 VALENTIN Optimization Lambdacyhalothrin/ CONF259 octanol EM64L-G16RevC.01 22-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 116 116 804 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C23H19ClF3NO3)] C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 430.6992095999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2816,1.9539,-3.186;-.9934,-1.5413,-2.0764;.9635,-.9413,-2.7458;-.7182,-.7747,-4.0701;.9672,1.5247,.2698;1.7108,3.6105,.4915;.0895,-3.3685,1.1534;2.8837,1.5336,3.0642;-1.8215,2.7995,.6183;-1.596,2.4466,-.8103;-.5601,3.2892,-.0849;-2.8388,3.8757,.9121;-1.7609,1.7417,1.6924;-1.3442,1.0615,-1.2585;.8053,2.8512,.2517;-.583,.7551,-2.2984;2.252,1.0143,.5773;-.3362,-.6326,-2.7958;2.2184,-.4828,.3867;2.5993,1.3309,1.9698;1.1357,-1.2071,.8742;3.2701,-1.1193,-.2501;1.111,-2.5842,.7157;3.233,-2.5011,-.3988;2.1631,-3.2365,.0766;-.9574,-2.7818,1.8264;-2.1566,-2.5909,1.158;-.8105,-2.4125,3.1559;-3.2253,-2.0167,1.8343;-1.8819,-1.8302,3.8179;-3.089,-1.6283,3.1601;-2.1578,3.0267,-1.5386;-.5674,4.3417,-.3422;-2.6108,4.3829,1.851;-2.8749,4.6295,.1247;-3.8358,3.44,1.0023;-1.1162,.8986,1.4584;-1.4156,2.1716,2.6341;-2.7626,1.3425,1.8616;-1.8419,.2574,-.7279;3.0173,1.4578,-.0672;.3255,-.6962,1.3763;4.1086,-.55,-.6307;4.0477,-3.0104,-.8965;2.1356,-4.312,-.0458;-2.2581,-2.8965,.1243;.1323,-2.5707,3.6661;-4.1657,-1.8692,1.3183;-1.7699,-1.5341,4.8531;-3.9217,-1.1742,3.6814; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5097689/Gau-4517.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5097689/" chk=/home/valentin/Almacen/Insecticides/G3/Lambdacyhalothrin/gaussian/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Lambdacyhalothrin/ CONF259 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7241 1.3324 1.3368 1.3379 1.3365 1.4162 1.2059 1.3603 1.3759 1.1488 1.4887 1.525 1.5098 1.5088 1.5196 1.4775 1.0874 1.4728 1.0835 1.0913 1.0906 1.0917 1.0868 1.0913 1.0915 1.3247 1.0843 1.4947 1.5096 1.4696 1.0945 1.3909 1.3844 1.3864 1.0814 1.3903 1.0826 1.3931 1.3826 1.082 1.0828 1.3862 1.3876 1.389 1.0827 1.3875 1.0835 1.3882 1.0828 1.3895 1.0825 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.0715 118.8774 117.2437 120.7243 114.7232 121.3453 112.8472 122.6239 115.9781 123.2604 112.0964 112.6392 124.4663 114.567 125.1814 114.8731 110.4541 110.9745 111.9893 110.3019 107.8659 107.7719 107.7756 114.4855 110.5379 109.2651 107.6766 107.1017 107.4994 123.5646 117.9367 118.4556 122.0926 114.2444 123.6629 122.1077 113.0451 124.8091 108.0485 110.0319 111.1312 109.7869 110.0577 107.7851 107.5737 107.5174 111.8418 106.7794 111.2575 111.6151 119.3009 119.8151 120.8765 119.4021 119.9985 120.5985 119.0706 120.546 120.383 123.3168 116.4083 120.2744 120.8315 119.7985 119.3693 119.5446 119.8532 120.6021 118.7569 120.1027 121.1319 119.1938 120.1727 120.6303 119.1452 120.2931 120.56 120.3394 119.5043 120.1556 120.3931 119.418 120.1888 119.7903 120.1186 120.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 8 8 20 20 17 17 12 12 -1 -2 181.6302 estimate D2E/DX2|estimate D2E/DX2 181.7544 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 -0.2604 179.6644 -173.8662 66.2809 -53.0249 -2.1507 178.1149 103.7731 -77.27 -142.6585 2.4567 1.835 146.9501 137.8755 -3.3702 -3.4725 -144.7183 -153.0968 -32.4902 87.5388 -84.9229 35.6837 155.7127 59.708 -179.6854 -59.6564 27.7985 149.5958 -92.2988 -44.2783 77.519 -164.3756 173.72 -64.4827 53.6227 0.4676 143.4156 -139.2713 3.6768 -148.3075 34.1187 -74.0035 108.4227 65.5456 -112.0282 52.5515 -127.525 -20.5588 159.3647 -164.8664 15.0571 3.951 -178.4491 -178.487 -0.8871 178.7057 58.3769 -60.7889 0.9149 -119.4139 121.4203 -44.2342 136.7535 75.7729 -103.2394 -165.7421 15.2455 -179.1641 0.5145 -0.1626 179.5161 178.9995 -1.2248 0.003 179.7787 -179.5719 0.1526 0.7514 -179.5241 0.1693 179.8658 -179.6068 0.0897 179.7589 -0.0996 0.0159 -179.8426 -0.1789 179.6785 -179.8767 -0.0193 179.0984 -0.2635 0.1527 -179.2093 -179.5894 0.8881 -0.6577 179.8198 0.5697 -179.7321 179.9286 -0.3731 0.4459 -179.5833 179.9671 -0.0621 -0.7772 179.5179 179.5265 -0.1784 0.2635 179.9685 -179.7071 -0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 835 A 804 A 1285 835 3493.4774622955 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.14D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 8.77D-07 NBFU= 800 Berny optimization. local minimum Step number 30 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00171 0.00364 0.00552 0.00723 0.00860 0.01172 0.01658 0.01813 0.01876 0.02035 0.02103 0.02133 0.02194 0.02230 0.02233 0.02239 0.02241 0.02242 0.02244 0.02249 0.02256 0.02261 0.02270 0.02271 0.02277 0.02298 0.02309 0.02374 0.02554 0.02589 0.03162 0.03325 0.03686 0.04343 0.04972 0.05435 0.05660 0.05859 0.05980 0.06398 0.07408 0.07647 0.08913 0.09367 0.09833 0.10407 0.10842 0.11086 0.11699 0.13542 0.13960 0.15422 0.15871 0.15961 0.15989 0.15992 0.15999 0.16002 0.16005 0.16012 0.16030 0.16081 0.16136 0.16144 0.16183 0.16336 0.16417 0.18349 0.19496 0.19686 0.21521 0.21996 0.22008 0.22020 0.22574 0.23526 0.23590 0.23900 0.23956 0.24718 0.24745 0.24964 0.25072 0.25221 0.25645 0.26030 0.26933 0.28259 0.28973 0.29666 0.31201 0.31691 0.31968 0.32313 0.32770 0.34300 0.34521 0.34636 0.34666 0.34701 0.34730 0.35054 0.35139 0.35230 0.35519 0.35571 0.35582 0.35645 0.35664 0.35670 0.35700 0.35707 0.35745 0.35817 0.35937 0.36189 0.36395 0.37359 0.40899 0.42872 0.43150 0.43388 0.43523 0.45190 0.46668 0.47507 0.47608 0.47715 0.47749 0.47839 0.48371 0.50083 0.51596 0.56412 0.57620 0.58146 0.59770 0.60928 0.62696 0.89153 1.01772 1.35650 3.15081 -6.43068057e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 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-3.03292 0.07502 3.09472 -0.02803 -0.01311 -3.13586 -3.11048 0.02317 -0.00342 3.13023 -3.11543 0.02141 0.00718 -3.13918 0.01192 3.13780 -3.12171 0.00416 3.12402 -0.00394 -0.01311 -3.14108 -0.00377 3.12388 -3.12969 -0.00204 3.11719 -0.02454 0.00603 -3.13570 -3.11814 0.03246 -0.00708 -3.13966 0.00112 -3.14075 -3.14034 0.00098 0.00100 -3.13906 3.13340 -0.00666 -0.00705 3.13791 3.13482 -0.00340 0.00597 -3.13899 -3.13716 0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001279 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.257894e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7544 1.347 1.3569 1.3572 1.3538 1.4465 1.2144 1.3785 1.397 1.1521 1.504 1.5349 1.5183 1.5168 1.5477 1.4752 1.0852 1.4754 1.0827 1.0942 1.0929 1.0947 1.0874 1.0939 1.0936 1.3315 1.0828 1.5019 1.5138 1.4735 1.0917 1.3971 1.3908 1.3894 1.0814 1.3981 1.0837 1.398 1.3888 1.084 1.0837 1.3911 1.3904 1.3944 1.0827 1.395 1.0838 1.3954 1.0843 1.3955 1.0843 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.5298 118.2347 116.6015 121.0618 114.7337 120.8862 113.0321 122.8925 115.9996 122.0913 111.2942 113.7418 124.6574 115.3164 123.9298 115.042 110.6233 110.4554 111.8778 109.9174 108.2572 108.0771 108.144 113.9258 109.656 109.4364 107.637 108.1417 107.858 124.8675 118.6714 116.456 122.4836 113.2874 124.2267 123.3629 113.2646 123.3253 106.5119 109.4623 109.8503 111.6989 111.2438 108.0611 106.9825 106.9509 112.0138 106.2602 111.967 112.2859 118.3654 120.648 120.958 119.2852 119.9754 120.7304 118.9851 120.4352 120.5781 123.0611 116.4361 120.5023 120.7609 119.7657 119.4674 119.4971 119.1427 121.3554 119.0305 119.3722 121.5747 118.9862 119.5622 121.4516 118.9694 119.5296 121.499 120.2558 119.5693 120.175 120.2619 119.5697 120.1683 119.9499 120.0323 120.0176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 12 -1 180.8642 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 -0.4523 179.0193 -166.8142 72.2713 -46.2292 6.1594 -173.578 90.4752 -91.2285 -143.8966 4.196 0.4398 148.5324 140.1692 -3.0303 -0.8625 -144.062 -152.9628 -32.2929 87.8674 -84.1903 36.4797 156.6399 59.9038 -179.4262 -59.266 35.8439 156.5379 -85.3399 -37.0253 83.6687 -158.2092 -178.66 -57.966 60.1561 0.6242 142.1464 -138.3549 3.1673 -175.2078 5.6483 -102.0262 78.8299 36.056 -143.0879 50.6011 -129.9381 -21.7857 157.6751 -164.7494 14.7115 3.4034 -179.2662 -177.4355 -0.1052 -177.2957 62.5195 -56.9266 5.1312 -115.0536 125.5003 -54.0967 123.9735 65.3744 -116.5555 -173.7818 4.2883 177.3136 -1.6062 -0.7503 -179.6701 -178.2157 1.3291 -0.196 179.3488 -178.5017 1.2254 0.4098 -179.8631 0.6825 179.7819 -178.8617 0.2377 178.9939 -0.225 -0.7507 -179.9695 -0.2158 178.9853 -179.3179 -0.1168 178.602 -1.4048 0.3447 -179.6621 -178.656 1.8596 -0.4045 -179.8889 0.0638 -179.9517 -179.9292 0.0553 0.0564 -179.8556 179.5302 -0.3818 -0.4032 179.7888 179.6124 -0.1955 0.3423 -179.8497 -179.7462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0665281019 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2815,1.9539,-3.186;-.9934,-1.5413,-2.0764;.9635,-.9413,-2.7458;-.7182,-.7747,-4.0701;.9672,1.5247,.2698;1.7108,3.6105,.4915;.0895,-3.3685,1.1534;2.8837,1.5336,3.0642;-1.8215,2.7995,.6183;-1.596,2.4467,-.8103;-.56,3.2892,-.0849;-2.8388,3.8757,.9121;-1.7609,1.7417,1.6924;-1.3442,1.0614,-1.2585;.8053,2.8512,.2517;-.583,.7551,-2.2985;2.252,1.0143,.5773;-.3362,-.6326,-2.7958;2.2185,-.4828,.3867;2.5993,1.3308,1.9698;1.1357,-1.2071,.8742;3.2701,-1.1193,-.2501;1.111,-2.5842,.7157;3.2331,-2.5011,-.3988;2.1631,-3.2365,.0766;-.9574,-2.7818,1.8264;-2.1566,-2.5908,1.158;-.8105,-2.4125,3.1559;-3.2253,-2.0167,1.8343;-1.8819,-1.8302,3.8179;-3.089,-1.6283,3.1601;-2.1578,3.0267,-1.5386;-.5674,4.3417,-.3422;-2.6108,4.3829,1.851;-2.8749,4.6295,.1247;-3.8358,3.44,1.0023;-1.1162,.8986,1.4584;-1.4156,2.1716,2.6341;-2.7626,1.3425,1.8616;-1.8419,.2574,-.7279;3.0173,1.4578,-.0672;.3255,-.6962,1.3763;4.1086,-.55,-.6307;4.0477,-3.0104,-.8965;2.1356,-4.312,-.0458;-2.2581,-2.8965,.1243;.1323,-2.5707,3.6661;-4.1657,-1.8692,1.3183;-1.7699,-1.5341,4.8531;-3.9217,-1.1742,3.6814; 0.000000 3.882433 0.000000 3.006885 2.153514 0.000000 3.037523 2.153670 2.146986 0.000000 3.549272 4.329997 3.895537 5.192568 0.000000 4.279182 6.359872 5.635445 6.777808 2.225500 0.000000 6.869918 3.865615 4.675361 5.887707 5.049179 7.195386 0.000000 6.783290 7.135323 6.600674 8.318673 3.388421 3.508247 5.957342 0.000000 4.428380 5.175823 5.750407 5.997764 3.086073 3.626435 6.479383 5.451983 0.000000 3.067889 4.227243 4.666437 4.666260 2.930361 3.739547 6.364988 5.992763 1.488699 0.000000 3.479648 5.242809 5.224822 5.694022 2.360517 2.364789 6.802955 4.985817 1.525002 1.519620 0.000000 5.497688 6.455995 7.144345 7.137621 4.519526 4.576715 7.817372 6.547080 1.509783 2.559975 2.555578 0.000000 5.292963 5.056705 5.858198 6.373820 3.084424 4.121583 5.461533 4.847463 1.508752 2.605308 2.644947 2.514889 0.000000 2.674872 2.750657 3.398355 3.415900 2.809528 4.346691 5.243803 6.065027 2.602112 1.477523 2.637259 3.855557 3.056820 0.000000 3.591265 5.286668 4.836657 5.843448 1.336505 1.205864 6.325341 3.737120 2.652737 2.656598 1.472820 3.842549 3.145137 3.178723 0.000000 1.724087 2.343305 2.338760 2.344648 3.097033 4.604238 5.419564 6.432911 3.771024 2.470216 3.364781 5.013404 4.276371 1.324654 3.581074 0.000000 4.350669 4.909783 4.065488 5.798385 1.416153 2.653386 4.921121 2.617854 4.447664 4.334045 3.677084 5.849410 4.227951 4.037993 2.360728 4.046556 0.000000 2.687764 1.332362 1.336759 1.337913 3.968716 5.744626 4.823106 7.028489 5.063741 3.874429 4.772779 6.351103 5.273589 2.499848 4.767267 1.494680 4.559485 0.000000 4.738510 4.183684 3.405537 5.345275 2.368354 4.126030 3.667104 3.417268 5.210427 4.956271 4.708550 6.696918 4.742220 4.217144 3.623655 4.073167 1.509608 4.083702 0.000000 5.687029 6.126010 5.484101 7.205488 2.364509 2.858592 5.389759 1.148816 4.850455 5.155022 4.247141 6.096553 4.388296 5.103520 2.912344 5.355026 1.469575 5.931492 2.437330 0.000000 5.216037 3.653891 3.633876 5.298133 2.802844 4.866860 2.417500 3.919565 4.986269 4.863056 4.900168 6.452307 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6.974715 4.961527 2.496385 4.298136 0.000000 8.854354 6.454004 8.430169 8.148622 6.594151 8.173548 5.252609 7.123135 5.646227 6.431151 6.920969 6.112147 4.308134 6.199645 7.214980 7.265804 7.244150 7.479810 7.029028 7.061016 5.813141 8.227426 6.043872 8.378047 7.402262 3.855853 3.400864 3.401338 2.153366 2.153238 1.084172 7.176960 7.810970 6.235344 7.144635 5.603553 4.327645 4.419868 3.512836 5.293182 8.314538 4.888332 9.162033 9.408027 7.796415 4.307213 4.308905 2.483063 2.482735 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8075,-1.5251,-1.0004;-.0642,-2.0471,-1.4522;1.3079,-3.1754,-.2;1.592,-3.1286,-2.3521;.9104,.8039,1.485;2.3907,1.9143,2.7691;-3.3094,-1.3204,-.3857;-1.1308,2.2073,3.814;1.8368,2.6793,-.7702;2.4337,1.3102,-.9471;2.6024,2.0499,.4019;2.5558,3.828,-1.4548;.3343,2.8753,-.7032;1.615,.0897,-1.0747;1.9846,1.6074,1.6665;2.0998,-1.1486,-1.1416;.2299,.2862,2.6517;1.2339,-2.367,-1.2873;-.689,-.8125,2.1617;-.5205,1.3731,3.305;-1.5962,-.5136,1.1422;-.6013,-2.0971,2.6874;-2.4095,-1.5214,.639;-1.4413,-3.0944,2.1829;-2.3415,-2.8159,1.1627;-3.3128,-.0801,-1.0284;-2.5034,.1041,-2.1447;-4.149,.9278,-.5611;-2.5297,1.333,-2.803;-4.1666,2.1537,-1.2265;-3.3563,2.3592,-2.3438;3.3708,1.2666,-1.4926;3.5898,2.4561,.5814;2.3754,4.7653,-.9197;3.6351,3.6628,-1.5017;2.1839,3.944,-2.4779;-.1931,2.0715,-.195;.1078,3.8061,-.1751;-.0675,2.9586,-1.7169;.5384,.1901,-1.1328;.96,-.0982,3.3666;-1.6473,.4895,.7414;.1128,-2.3221,3.4709;-1.3812,-4.1009,2.5809;-2.9856,-3.5853,.7534;-1.8687,-.705,-2.4836;-4.7644,.7489,.3129;-1.9032,1.4866,-3.6746;-4.8133,2.9473,-.869;-3.3712,3.3144,-2.8564; 0.1518939 0.1288655 0.1158937 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 827 826 826 827 827 MxSgAt= 50 MxSgA2= 50. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.42D-07 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 -2.04750791e-02 1.08212868e+00 -2.22292696e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007256416 0.010115984 -0.007888805 -0.007116184 -0.010325577 0.007862078 0.015211610 -0.005725084 0.000321602 -0.005056741 -0.003236761 -0.015734195 -0.010869741 -0.008066316 -0.003166364 0.012416545 0.011518136 0.002655478 -0.000307676 -0.012453252 -0.002273744 0.001843708 0.001265506 0.008035894 -0.004790116 -0.000566282 0.004585453 -0.005795506 -0.003009266 -0.005291614 0.006788969 0.006994921 -0.000655752 -0.002495982 0.003495685 0.000306592 0.000527478 -0.004078028 0.002681857 -0.003818984 -0.001761698 0.002282861 -0.010902482 0.003985743 -0.003275340 -0.003871728 -0.002566629 0.003973647 0.011306270 -0.004020030 0.002415571 -0.002455357 0.010169561 0.006642797 -0.000043027 0.000561056 -0.000887130 0.000629911 0.000118786 -0.003158358 -0.004021606 0.002977239 0.002914048 0.004329170 0.002331903 -0.002156212 0.006495717 0.003467649 -0.002754765 0.003563597 -0.002381414 -0.002161181 0.000960086 -0.004668722 -0.001066192 -0.006310669 0.003984277 0.003639510 -0.001567877 -0.001698948 -0.004427361 0.003570961 -0.001035791 0.003424692 -0.004188555 0.000959374 -0.002055447 0.000127231 0.001359239 0.004596132 -0.003601332 0.001908008 0.002300918 0.000328412 0.000053046 -0.000611667 0.001315555 -0.000481728 0.000601340 0.000888096 0.000609984 0.002017172 0.000130327 0.001052289 -0.001407642 -0.001812018 -0.001300370 0.000156676 0.001781505 0.000455066 -0.001816307 0.000680710 0.001112701 0.001367876 -0.001656981 -0.000478354 0.000095095 0.000844330 -0.001379166 -0.000450199 -0.001883436 0.001299247 0.000225623 0.000556913 -0.000648483 -0.000577267 0.000599915 0.000856717 -0.000322727 0.001105586 -0.000634153 -0.000837525 -0.001403808 -0.000736947 0.000636606 0.001820778 -0.000159174 -0.000877475 0.000943240 -0.000365976 -0.001282829 -0.001049868 0.000190677 -0.000608272 0.000008712 0.000294230 0.001320247 -0.001012076 0.000641123 0.000684607 0.015734195 0.004389383 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1928.50148294797 -1928.50148708066 -0.000004132694 -1928.50148708493 -0.000000004269 -1928.50148712914 -0.000000044203 -1928.50148713094 -0.000000001801 -1928.50148713138 -0.000000000440 -1928.50148713105 0.000000000327 -1928.50148713119 -0.000000000144 -1928.50148713101 0.000000000181 -1928.50148713 9 1.921695063507e+03 -1.142383573333e+04 4.125443850350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245309361 LenY= 4244611301 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) PT606482.100S 2023-05-22T21:25:55.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.023887 -0.092843 -0.023436 -0.073920 0.201671 -0.288248 -0.059119 -0.316303 -0.196263 -0.072842 -0.124522 -0.115290 -0.925288 -0.379967 -0.099640 0.205204 0.529661 0.358926 0.775242 -0.487987 -0.035168 -0.576186 -0.567324 -0.113084 -0.106178 0.062093 -0.119346 -0.345172 -0.108706 -0.038101 -0.206164 0.213449 0.205348 0.171974 0.160068 0.169441 0.121931 0.180142 0.171409 0.228876 0.241020 0.203259 0.150228 0.165016 0.160313 0.168657 0.167986 0.162862 0.163237 0.156969 -0.00000 -101.57462 -24.72975 -24.72438 -24.72346 -19.19287 -19.17172 -19.13177 -14.33433 -10.44864 -10.32569 -10.29231 -10.25914 -10.24993 -10.24096 -10.23320 -10.21523 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0.85457 0.85780 0.86389 0.86951 0.87769 0.87900 0.88489 0.88992 0.89619 0.90358 0.91343 0.91673 0.91788 0.91970 0.92331 0.94004 0.94457 0.95367 0.95872 0.96604 0.96795 0.97581 0.99025 0.99235 0.99582 1.00437 1.01103 1.01736 1.02132 1.02657 1.03654 1.03856 1.04174 1.04846 1.06186 1.06202 1.07112 1.07592 1.07920 1.08438 1.09074 1.10418 1.10742 1.11266 1.12071 1.12833 1.14231 1.14598 1.15593 1.16305 1.17567 1.18097 1.18503 1.19437 1.20456 1.21061 1.21699 1.23540 1.23673 1.25286 1.25847 1.26099 1.27676 1.29140 1.30059 1.31433 1.31509 1.32128 1.33885 1.34822 1.36650 1.37326 1.37535 1.38233 1.38531 1.39966 1.40647 1.40991 1.42783 1.43261 1.44287 1.44559 1.45232 1.46477 1.47330 1.47657 1.47897 1.48618 1.49291 1.49778 1.51005 1.51688 1.52198 1.52349 1.52482 1.53259 1.53838 1.54361 1.55138 1.55182 1.55820 1.56594 1.56961 1.57497 1.57783 1.58272 1.58612 1.58997 1.59862 1.60134 1.60695 1.61338 1.61922 1.62140 1.63806 1.64895 1.65331 1.65590 1.66148 1.66783 1.67308 1.67720 1.68064 1.68168 1.68936 1.69533 1.70494 1.70853 1.71517 1.72550 1.73445 1.73640 1.75209 1.75658 1.75835 1.76378 1.76951 1.77775 1.78918 1.79172 1.79741 1.80883 1.81429 1.81851 1.82647 1.83789 1.84252 1.85250 1.85798 1.87259 1.87593 1.88421 1.89051 1.89680 1.90364 1.90839 1.92361 1.92425 1.93122 1.93551 1.93910 1.94311 1.95282 1.96172 1.96596 1.97363 1.97907 1.98621 1.99326 1.99793 2.00742 2.00907 2.01817 2.02516 2.03085 2.03534 2.04333 2.04898 2.05605 2.06468 2.07817 2.08376 2.08627 2.10010 2.10334 2.10970 2.11673 2.11744 2.12413 2.13197 2.14516 2.14935 2.16661 2.18231 2.19528 2.19734 2.21511 2.23108 2.23443 2.24193 2.26208 2.27101 2.28907 2.29406 2.29968 2.32433 2.33492 2.34195 2.35351 2.36415 2.39170 2.41265 2.41818 2.42145 2.43060 2.44389 2.45059 2.46335 2.46643 2.48187 2.48478 2.49601 2.50787 2.51005 2.52462 2.53187 2.55192 2.56149 2.57885 2.58466 2.61524 2.62007 2.62852 2.65111 2.65701 2.66092 2.66528 2.67820 2.69190 2.71683 2.71740 2.72667 2.73452 2.74482 2.75063 2.75438 2.76408 2.76910 2.77102 2.77688 2.78095 2.78937 2.79081 2.79926 2.80030 2.80202 2.81249 2.81708 2.82342 2.82546 2.83343 2.84340 2.84597 2.85294 2.85405 2.87552 2.88306 2.89083 2.89407 2.89983 2.90332 2.90782 2.92209 2.93083 2.93674 2.94160 2.95231 2.95598 2.96749 2.97916 2.98178 2.98488 2.99782 3.01211 3.02774 3.03422 3.04671 3.06926 3.07873 3.09081 3.11130 3.11677 3.12279 3.13216 3.13834 3.15062 3.16342 3.16957 3.18339 3.19416 3.20190 3.22209 3.22987 3.25215 3.26818 3.29071 3.33386 3.33787 3.35256 3.35861 3.37819 3.38234 3.40579 3.43184 3.44452 3.45034 3.53307 3.54314 3.55095 3.55806 3.58227 3.60168 3.63486 3.63869 3.66610 3.67854 3.69864 3.70615 3.71686 3.73824 3.73952 3.74346 3.76329 3.77217 3.78363 3.79604 3.80958 3.82582 3.84737 3.86074 3.88940 3.90331 3.91954 3.95088 3.98905 4.00858 4.01547 4.02381 4.03376 4.03600 4.09885 4.10093 4.11308 4.13565 4.15197 4.15682 4.15893 4.17258 4.18482 4.19491 4.19877 4.26686 4.30893 4.37448 4.55469 4.57591 4.65572 4.70732 4.83807 4.85689 4.92379 4.96700 5.10460 5.14185 5.17248 5.23770 5.45463 5.47096 5.65087 5.88060 5.89144 6.32931 6.37839 6.38890 6.41288 6.43595 6.46897 6.50119 6.73330 6.81517 9.81459 23.52128 23.61859 23.64103 23.67758 23.79298 23.80750 23.87517 23.88516 23.94834 23.95698 23.96412 23.97731 23.98607 24.00303 24.02307 24.07701 24.07955 24.09204 24.09871 24.18385 24.19471 24.22041 24.34915 25.92298 26.21529 26.72410 35.87548 49.94130 49.99106 50.01551 66.75835 66.78204 66.83061 215.81467 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.469021 -0.052928 -0.036110 -0.071254 0.152025 -0.295149 -0.072288 -0.309482 -0.130594 -0.065012 -0.212023 -0.160681 -0.785707 -0.096649 -0.087695 -0.045780 0.262626 -0.150280 0.624526 -0.381203 -0.064856 -0.514180 -0.530585 -0.034982 -0.015866 -0.206915 0.065861 -0.179687 -0.117161 -0.145131 -0.188686 0.206892 0.208513 0.172715 0.160035 0.168204 0.130667 0.173397 0.176248 0.197099 0.250362 0.218614 0.155827 0.166770 0.161962 0.178122 0.163347 0.163701 0.165199 0.159151 -0.00000 3.15947978e-01 5.72357605e-01 -1.95671452e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8031 1.4548 -4.9735 5.2437 -189.6286 -186.1981 -202.1391 4.7807 -2.2851 -35.2907 3.0267 6.4572 -9.4838 4.7807 -2.2851 -35.2907 57.4964 -46.5786 -111.3388 -10.1827 25.7341 -25.8641 26.4147 -90.4187 -47.5506 -5.3298 -6356.7088 -4647.8066 -4185.2717 -129.5429 -187.0573 64.2951 -216.5426 66.7156 -327.6281 -1782.3615 -1922.1931 -1586.5159 -105.5293 21.5870 -16.8721 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1928.5014871 3.574E-9 3.287E-6 12.8037401,-2.6694786,-10.1342614,-17.1443319,-15.6852701,-8.1249992 C01 [X(C23H19Cl1F3N1O3)] -2.0318775 0.0963056 -0.3440159 0.000000416 -0.000003688 0.000000913 -0.000002115 0.000001851 0.000004346 -0.000003714 0.000002565 0.000002828 -0.000007299 0.000000351 -0.000006483 -0.000008896 0.000002190 0.000002747 0.000000446 -0.000000386 -0.000000134 -0.000007845 0.000000927 -0.000014110 -0.000000776 -0.000001491 -0.000000291 -0.000006645 0.000001936 0.000001581 0.000001237 -0.000003077 -0.000006163 -0.000000255 0.000000069 0.000010124 0.000002075 -0.000001947 -0.000003134 0.000000423 -0.000000972 0.000002767 0.000001265 0.000003738 -0.000001457 0.000002143 -0.000003854 -0.000004650 -0.000003105 -0.000001893 -0.000002858 0.000005330 -0.000006999 0.000010975 0.000011169 0.000003019 0.000002046 -0.000003551 0.000000455 -0.000001683 0.000000268 0.000004324 -0.000007597 -0.000001554 -0.000000243 -0.000002887 0.000000405 0.000000654 0.000002284 0.000003698 0.000004441 0.000004740 -0.000003440 0.000000022 0.000001992 0.000003853 0.000000272 -0.000000000 0.000003110 0.000001927 0.000010863 0.000000623 -0.000005490 -0.000002122 -0.000001467 0.000001277 -0.000000252 -0.000000091 -0.000000446 0.000002783 -0.000000439 0.000000279 -0.000002171 0.000001864 -0.000000507 -0.000001895 0.000001439 -0.000001061 0.000000257 -0.000000122 0.000000936 0.000000199 0.000000700 -0.000000315 0.000000333 0.000000074 0.000000647 0.000001319 0.000001461 -0.000000149 -0.000000135 -0.000000280 0.000000264 0.000000273 0.000000999 0.000000230 -0.000001397 0.000001983 0.000000610 0.000000173 0.000001942 -0.000001813 -0.000001471 -0.000000438 -0.000000570 -0.000001749 0.000005124 0.000002215 -0.000000055 -0.000000684 -0.000000995 -0.000000967 0.000000426 0.000000130 0.000000838 -0.000000918 0.000000177 0.000000258 0.000001029 0.000000205 -0.000000715 -0.000000745 0.000000546 0.000000503 0.000000741 -0.000000175 -0.000000376 -0.000000149 0.000000239 -0.000000505 0.000000285 -0.000000427 0.000000115 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.454,1.7502,-3.7884;-.6425,-1.6152,-1.7623;.9271,-.9402,-3.1054;-1.0898,-1.2328,-3.8543;1.0108,1.5713,.4326;1.7744,3.6828,.6098;.1063,-3.3757,1.1595;2.6675,1.4464,3.399;-1.7896,2.8402,.5291;-1.4488,2.4258,-.8759;-.4745,3.3349,-.0888;-2.8597,3.9062,.683;-1.7865,1.8343,1.6644;-1.1046,1.0385,-1.2407;.8696,2.9152,.3515;-.7095,.6452,-2.4499;2.2926,1.0342,.8334;-.3824,-.7813,-2.7876;2.2561,-.4462,.5192;2.5005,1.2811,2.2711;1.2071,-1.2092,1.0382;3.222,-1.0212,-.2997;1.1236,-2.5581,.7159;3.1335,-2.3843,-.5976;2.0915,-3.1544,-.0978;-.9524,-2.7926,1.8599;-2.0644,-2.3457,1.1535;-.8869,-2.7047,3.246;-3.1332,-1.7906,1.8563;-1.9611,-2.1466,3.9392;-3.0819,-1.6864,3.2469;-1.9474,2.975,-1.668;-.4686,4.3735,-.3947;-2.711,4.4663,1.6111;-2.8517,4.6144,-.1493;-3.8488,3.4386,.7231;-1.0103,1.0772,1.5806;-1.6414,2.3538,2.616;-2.7544,1.3268,1.7035;-1.1859,.2672,-.4852;3.0925,1.5354,.2848;.4618,-.7446,1.6691;4.0262,-.4191,-.7062;3.8775,-2.8448,-1.2375;2.0045,-4.2081,-.3357;-2.0831,-2.4349,.0746;-.0035,-3.0615,3.7627;-4.005,-1.4399,1.3152;-1.9193,-2.0711,5.02;-3.9136,-1.2511,3.7894; Gaussian 16 GINC-DEPAZ02 VALENTIN Optimization Lambdacyhalothrin/ CONF259 octanol EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.454,1.7502,-3.7884;-.6425,-1.6152,-1.7623;.9271,-.9402,-3.1054;-1.0898,-1.2328,-3.8543;1.0108,1.5713,.4326;1.7745,3.6828,.6098;.1063,-3.3757,1.1595;2.6675,1.4464,3.399;-1.7896,2.8402,.5291;-1.4488,2.4258,-.8759;-.4745,3.3349,-.0888;-2.8597,3.9062,.683;-1.7865,1.8343,1.6644;-1.1046,1.0385,-1.2408;.8696,2.9152,.3515;-.7095,.6452,-2.4499;2.2926,1.0342,.8334;-.3824,-.7813,-2.7876;2.2561,-.4462,.5192;2.5005,1.2811,2.2711;1.2071,-1.2092,1.0382;3.222,-1.0212,-.2997;1.1236,-2.5581,.7159;3.1335,-2.3843,-.5976;2.0915,-3.1544,-.0978;-.9524,-2.7926,1.8599;-2.0644,-2.3457,1.1535;-.8869,-2.7047,3.246;-3.1332,-1.7906,1.8563;-1.9611,-2.1466,3.9392;-3.0819,-1.6864,3.2469;-1.9474,2.975,-1.668;-.4686,4.3735,-.3947;-2.711,4.4663,1.6111;-2.8517,4.6144,-.1493;-3.8488,3.4386,.7231;-1.0103,1.0772,1.5806;-1.6414,2.3538,2.616;-2.7544,1.3268,1.7035;-1.1859,.2672,-.4852;3.0925,1.5354,.2848;.4618,-.7446,1.6691;4.0262,-.4191,-.7062;3.8775,-2.8448,-1.2375;2.0045,-4.2081,-.3357;-2.0831,-2.4349,.0746;-.0035,-3.0615,3.7627;-4.005,-1.4399,1.3153;-1.9193,-2.0711,5.02;-3.9136,-1.2511,3.7894; Optimization Lambdacyhalothrin/ CONF259 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Lambdacyhalothrin/gaussian/octanol/CONF259/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7544 1.347 1.3569 1.3572 1.3538 1.4465 1.2144 1.3785 1.397 1.1521 1.504 1.5349 1.5183 1.5168 1.5477 1.4752 1.0852 1.4754 1.0827 1.0942 1.0929 1.0947 1.0874 1.0939 1.0936 1.3315 1.0828 1.5019 1.5138 1.4735 1.0917 1.3971 1.3908 1.3894 1.0814 1.3981 1.0837 1.398 1.3888 1.084 1.0837 1.3911 1.3904 1.3944 1.0827 1.395 1.0838 1.3954 1.0843 1.3955 1.0843 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.5298 118.2347 116.6015 121.0618 114.7337 120.8862 113.0321 122.8925 115.9996 122.0913 111.2942 113.7418 124.6574 115.3164 123.9298 115.042 110.6233 110.4554 111.8778 109.9174 108.2572 108.0771 108.144 113.9258 109.656 109.4364 107.637 108.1417 107.858 124.8675 118.6714 116.456 122.4836 113.2874 124.2267 123.3629 113.2646 123.3253 106.5119 109.4623 109.8503 111.6989 111.2438 108.0611 106.9825 106.9509 112.0138 106.2602 111.967 112.2859 118.3654 120.648 120.958 119.2852 119.9754 120.7304 118.9851 120.4352 120.5781 123.0611 116.4361 120.5023 120.7609 119.7657 119.4674 119.4971 119.1427 121.3554 119.0305 119.3722 121.5747 118.9862 119.5622 121.4516 118.9694 119.5296 121.499 120.2558 119.5693 120.175 120.2619 119.5697 120.1683 119.9499 120.0323 120.0176 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 8 8 20 20 17 17 12 12 -1 -2 180.8642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.166 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 -0.4523 179.0193 -166.8142 72.2713 -46.2292 6.1594 -173.578 90.4752 -91.2285 -143.8966 4.196 0.4398 148.5324 140.1692 -3.0303 -0.8625 -144.062 -152.9628 -32.2929 87.8674 -84.1903 36.4797 156.6399 59.9038 -179.4262 -59.266 35.8439 156.5379 -85.3399 -37.0253 83.6687 -158.2092 -178.66 -57.966 60.1561 0.6242 142.1464 -138.3549 3.1673 -175.2078 5.6483 -102.0262 78.8299 36.056 -143.0879 50.6011 -129.9381 -21.7857 157.6751 -164.7494 14.7115 3.4034 -179.2662 -177.4355 -0.1052 -177.2957 62.5195 -56.9266 5.1312 -115.0536 125.5003 -54.0967 123.9735 65.3744 -116.5555 -173.7818 4.2883 177.3136 -1.6062 -0.7503 -179.6701 -178.2157 1.3291 -0.196 179.3488 -178.5017 1.2254 0.4098 -179.8631 0.6825 179.7819 -178.8617 0.2377 178.9939 -0.225 -0.7507 -179.9695 -0.2158 178.9853 -179.3179 -0.1168 178.602 -1.4048 0.3447 -179.6621 -178.656 1.8596 -0.4045 -179.8889 0.0638 -179.9517 -179.9292 0.0553 0.0564 -179.8556 179.5302 -0.3818 -0.4032 179.7888 179.6124 -0.1955 0.3423 -179.8497 -179.7462 0.0618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00120 0.00169 0.00181 0.00198 0.00273 0.00452 0.00617 0.01337 0.01581 0.01683 0.01723 0.01735 0.01773 0.01797 0.01832 0.01865 0.01960 0.02060 0.02122 0.02215 0.02256 0.02272 0.02400 0.02408 0.02467 0.02572 0.02654 0.02698 0.02920 0.02962 0.02992 0.03031 0.03128 0.03256 0.03461 0.04287 0.04449 0.04476 0.04583 0.04699 0.05786 0.06129 0.06196 0.06900 0.07565 0.07908 0.08965 0.09410 0.10506 0.10703 0.10806 0.10936 0.11139 0.11430 0.11571 0.11770 0.11917 0.12090 0.12110 0.12163 0.12276 0.12421 0.12455 0.12613 0.13752 0.14477 0.14784 0.14987 0.15681 0.15948 0.16469 0.17247 0.17693 0.17949 0.18074 0.18378 0.19028 0.19297 0.19423 0.19825 0.20421 0.21005 0.21401 0.22006 0.22234 0.22675 0.23591 0.23861 0.24438 0.24997 0.25800 0.26289 0.27508 0.28346 0.28768 0.28992 0.29926 0.30893 0.31811 0.32099 0.32238 0.33003 0.33130 0.33327 0.33430 0.33657 0.33770 0.34032 0.34132 0.34498 0.35272 0.35474 0.35494 0.35571 0.35678 0.35742 0.35781 0.35786 0.35927 0.35970 0.36053 0.36151 0.36255 0.36416 0.37247 0.39141 0.40737 0.40957 0.42578 0.42668 0.43252 0.45856 0.46350 0.46409 0.47031 0.49711 0.50039 0.50863 0.56840 0.59250 0.64112 0.81194 0.95488 1.25082 Angle between quadratic step and forces= 76.85 degrees. 1 2 0.00072823 0.00000075 0.00000016 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.31525 2.54551 2.56419 2.56475 2.55823 2.73340 2.29486 2.60499 2.63989 2.17718 2.84217 2.90058 2.86916 2.86633 2.92474 2.78763 2.05065 2.78803 2.04598 2.06773 2.06523 2.06872 2.05496 2.06716 2.06668 2.51626 2.04615 2.83813 2.86073 2.78446 2.06309 2.64014 2.62816 2.62550 2.04355 2.64207 2.04791 2.64181 2.62442 2.04843 2.04788 2.62879 2.62755 2.63510 2.04609 2.63611 2.04804 2.63697 2.04906 2.63702 2.04904 2.04879 2.06874 2.06358 2.03508 2.11293 2.00248 2.10986 1.97278 2.14488 2.02458 2.13090 1.94245 1.98517 2.17568 2.01265 2.16298 2.00786 1.93074 1.92781 1.95264 1.91842 1.88944 1.88630 1.88747 1.98838 1.91386 1.91003 1.87862 1.88743 1.88248 2.17935 2.07121 2.03254 2.13774 1.97724 2.16817 2.15309 1.97684 2.15243 1.85898 1.91048 1.91725 1.94951 1.94157 1.88602 1.86720 1.86665 1.95501 1.85459 1.95419 1.95976 2.06587 2.10570 2.11112 2.08192 2.09397 2.10714 2.07668 2.10199 2.10449 2.14782 2.03219 2.10316 2.10767 2.09031 2.08510 2.08562 2.07943 2.11805 2.07747 2.08344 2.12188 2.07670 2.08675 2.11973 2.07641 2.08618 2.12056 2.09886 2.08688 2.09745 2.09897 2.08688 2.09733 2.09352 2.09496 2.09470 3.15668 3.16194 -0.00789 3.12448 -2.91146 1.26137 -0.80685 0.10750 -3.02951 1.57909 -1.59224 -2.51147 0.07323 0.00768 2.59238 2.44641 -0.05289 -0.01505 -2.51436 -2.66970 -0.56362 1.53357 -1.46940 0.63669 2.73388 1.04552 -3.13158 -1.03439 0.62559 2.73210 -1.48946 -0.64621 1.46029 -2.76127 -3.11821 -1.01170 1.04992 0.01089 2.48092 -2.41475 0.05528 -3.05795 0.09858 -1.78069 1.37584 0.62930 -2.49735 0.88316 -2.26785 -0.38023 2.75195 -2.87542 0.25676 0.05940 -3.12879 -3.09683 -0.00184 -3.09439 1.09117 -0.99356 0.08956 -2.00806 2.19039 -0.94417 2.16375 1.14100 -2.03428 -3.03307 0.07485 3.09471 -0.02803 -0.01309 -3.13583 -3.11045 0.02320 -0.00342 3.13023 -3.11544 0.02139 0.00715 -3.13920 0.01191 3.13779 -3.12173 0.00415 3.12403 -0.00393 -0.01310 -3.14106 -0.00377 3.12388 -3.12969 -0.00204 3.11719 -0.02452 0.00602 -3.13570 -3.11814 0.03246 -0.00706 -3.13965 0.00111 -3.14075 -3.14036 0.00096 0.00098 -3.13907 3.13339 -0.00666 -0.00704 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-0.00007 -0.00001 0.00003 -0.00003 0.00005 0.00000 -0.00006 0.00004 -0.00004 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00005 0.00005 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00013 0.00012 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00029 -0.00035 0.00047 0.00043 0.00045 -0.00140 -0.00119 0.00186 0.00186 0.00002 0.00001 0.00003 0.00002 0.00016 -0.00003 0.00018 -0.00001 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00010 -0.00011 -0.00010 0.00002 -0.00002 -0.00000 -0.00001 -0.00005 -0.00004 0.00002 -0.00002 -0.00001 0.00030 0.00005 0.00023 -0.00003 -0.00061 -0.00058 -0.00067 -0.00063 -0.00060 -0.00056 -0.00045 -0.00050 -0.00052 -0.00057 -0.00027 -0.00032 0.00010 0.00004 0.00007 0.00001 0.00033 0.00032 0.00031 0.00038 0.00038 0.00036 0.00080 0.00089 0.00079 0.00089 0.00080 0.00089 0.00005 0.00004 -0.00004 -0.00005 -0.00010 -0.00010 0.00000 -0.00000 0.00028 0.00006 0.00029 0.00007 0.00002 0.00003 0.00003 0.00004 -0.00024 -0.00021 -0.00004 -0.00001 -0.00000 -0.00004 -0.00002 -0.00005 0.00002 -0.00002 0.00002 -0.00001 -0.00004 -0.00000 -0.00005 -0.00002 0.00001 -0.00001 0.00005 0.00002 0.00004 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00004 -0.00005 -0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00006 0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00002 0.00001 0.00002 0.00016 -0.00001 -0.00006 -0.00005 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00007 -0.00000 -0.00007 -0.00001 0.00003 -0.00003 0.00005 0.00000 -0.00006 0.00004 -0.00004 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00005 0.00005 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00013 0.00012 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00029 -0.00035 0.00047 0.00043 0.00045 -0.00140 -0.00119 0.00186 0.00186 0.00002 0.00001 0.00003 0.00002 0.00016 -0.00003 0.00018 -0.00001 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00010 -0.00011 -0.00010 0.00002 -0.00002 -0.00000 -0.00001 -0.00005 -0.00004 0.00002 -0.00002 -0.00001 0.00030 0.00005 0.00023 -0.00003 -0.00061 -0.00058 -0.00067 -0.00063 -0.00060 -0.00056 -0.00045 -0.00050 -0.00052 -0.00057 -0.00027 -0.00032 0.00010 0.00004 0.00007 0.00001 0.00033 0.00032 0.00031 0.00038 0.00038 0.00036 0.00080 0.00089 0.00079 0.00089 0.00080 0.00089 0.00005 0.00004 -0.00004 -0.00005 -0.00010 -0.00010 0.00000 -0.00000 0.00028 0.00006 0.00029 0.00007 0.00002 0.00003 0.00003 0.00004 -0.00024 -0.00021 -0.00004 -0.00001 -0.00000 -0.00004 -0.00002 -0.00005 0.00002 -0.00002 0.00002 -0.00001 -0.00004 -0.00000 -0.00005 -0.00002 0.00001 -0.00001 0.00005 0.00002 0.00004 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 3.31524 2.54551 2.56418 2.56478 2.55822 2.73342 2.29486 2.60498 2.63989 2.17719 2.84220 2.90054 2.86915 2.86633 2.92479 2.78759 2.05064 2.78804 2.04599 2.06773 2.06523 2.06871 2.05495 2.06716 2.06668 2.51627 2.04614 2.83812 2.86072 2.78442 2.06309 2.64013 2.62815 2.62550 2.04353 2.64207 2.04790 2.64181 2.62441 2.04843 2.04788 2.62877 2.62756 2.63511 2.04609 2.63609 2.04804 2.63695 2.04906 2.63703 2.04903 2.04879 2.06868 2.06361 2.03505 2.11295 2.00247 2.10985 1.97279 2.14484 2.02458 2.13091 1.94246 1.98519 2.17584 2.01264 2.16292 2.00781 1.93070 1.92780 1.95264 1.91841 1.88944 1.88630 1.88748 1.98837 1.91383 1.91005 1.87861 1.88744 1.88249 2.17942 2.07121 2.03247 2.13774 1.97727 2.16814 2.15314 1.97684 2.15238 1.85903 1.91044 1.91724 1.94954 1.94154 1.88603 1.86720 1.86665 1.95500 1.85461 1.95420 1.95974 2.06585 2.10571 2.11113 2.08192 2.09391 2.10720 2.07667 2.10201 2.10448 2.14786 2.03216 2.10315 2.10768 2.09030 2.08510 2.08562 2.07942 2.11806 2.07735 2.08356 2.12189 2.07670 2.08673 2.11975 2.07640 2.08621 2.12054 2.09885 2.08688 2.09745 2.09897 2.08688 2.09733 2.09352 2.09496 2.09469 3.15667 3.16198 -0.00819 3.12413 -2.91099 1.26181 -0.80640 0.10610 -3.03069 1.58095 -1.59038 -2.51145 0.07325 0.00770 2.59240 2.44657 -0.05292 -0.01487 -2.51436 -2.66979 -0.56371 1.53349 -1.46947 0.63661 2.73381 1.04542 -3.13169 -1.03448 0.62562 2.73209 -1.48946 -0.64623 1.46024 -2.76131 -3.11819 -1.01172 1.04992 0.01120 2.48097 -2.41452 0.05525 -3.05857 0.09800 -1.78136 1.37521 0.62870 -2.49792 0.88270 -2.26835 -0.38075 2.75138 -2.87569 0.25644 0.05950 -3.12875 -3.09677 -0.00183 -3.09407 1.09149 -0.99325 0.08994 -2.00769 2.19076 -0.94337 2.16464 1.14179 -2.03339 -3.03227 0.07574 3.09476 -0.02799 -0.01314 -3.13589 -3.11055 0.02309 -0.00342 3.13022 -3.11516 0.02145 0.00744 -3.13913 0.01193 3.13782 -3.12170 0.00419 3.12379 -0.00414 -0.01314 -3.14107 -0.00377 3.12385 -3.12970 -0.00209 3.11721 -0.02454 0.00604 -3.13571 -3.11818 0.03245 -0.00711 -3.13967 0.00112 -3.14076 -3.14031 0.00099 0.00103 -3.13905 3.13340 -0.00668 -0.00706 3.13790 3.13483 -0.00340 0.00597 -3.13898 -3.13715 0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.003064 0.000728 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.358243e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3448.2579474523 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0654485976 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.932759 0.000000 3.100371 2.173341 0.000000 3.050740 2.173137 2.171296 0.000000 4.471531 4.207738 4.339608 5.536508 0.000000 5.295762 6.287936 5.991080 7.231561 2.252383 0.000000 7.146295 3.492366 4.979378 5.582093 5.081205 7.273736 0.000000 7.841841 6.853405 7.143667 8.596829 3.399942 3.684919 5.901518 0.000000 4.648983 5.139828 5.906121 6.024444 3.075953 3.663138 6.529111 5.481246 0.000000 3.150980 4.214949 4.684651 4.731283 2.914147 3.765250 6.341786 6.014837 1.504009 0.000000 4.024741 5.228111 5.416761 5.951611 2.364021 2.380534 6.850412 5.060015 1.534922 1.547703 0.000000 5.516241 6.432859 7.223565 7.080164 4.527195 4.640153 7.877195 6.631569 1.518293 2.571440 2.571251 0.000000 5.613814 4.994982 6.149147 6.351982 3.067708 4.148402 5.566072 4.795526 1.516796 2.629984 2.654601 2.531387 0.000000 2.723990 2.743740 3.394157 3.462636 2.749313 4.324985 5.168424 5.993506 2.616840 1.475152 2.645249 3.873588 3.088332 0.000000 4.499744 5.222982 5.178567 6.223645 1.353759 1.214385 6.388315 3.831067 2.666133 2.668557 1.475364 3.872973 3.153826 3.155056 0.000000 1.754356 2.363624 2.370968 2.375637 3.482258 4.975859 5.464462 6.801168 3.854869 2.488962 3.586779 5.007314 4.416040 1.331550 3.936301 0.000000 5.423800 4.729980 4.612718 6.209250 1.446452 2.708053 4.932923 2.625393 4.474222 4.342465 3.714974 5.900677 4.239065 3.980360 2.407358 4.465910 0.000000 2.723011 1.347026 1.356911 1.357209 4.224390 6.010204 4.748623 7.248373 5.108455 3.882921 4.922914 6.336743 5.350940 2.495201 5.008528 1.501875 4.854264 0.000000 5.542971 3.869682 3.892071 5.562520 2.372465 4.157999 3.689663 3.470483 5.212338 4.890980 4.703539 6.718811 4.780639 4.073872 3.640001 4.336106 1.513831 4.243779 0.000000 6.757719 5.876737 6.026310 7.531962 2.384028 3.009233 5.352906 1.152117 4.885738 5.178011 4.317257 6.176264 4.364932 5.038734 3.002545 5.744279 1.473471 6.177014 2.472292 0.000000 5.900302 3.380715 4.161770 5.404905 2.852421 4.943399 2.433152 3.841633 5.063346 4.891977 4.974695 6.544708 4.314692 3.948444 4.194784 4.390826 2.500641 4.164984 1.397104 3.065017 0.000000 5.776166 4.174536 3.625557 5.592066 3.485204 5.005012 4.169014 4.480753 6.380704 5.833560 5.717037 7.888750 6.090652 4.883369 4.631729 4.780840 2.524357 4.386242 1.390760 3.525624 2.425932 0.000000 6.429491 3.185866 4.154293 5.248024 4.140572 6.275618 1.378502 5.061469 6.137051 5.830124 6.158677 7.593102 5.353602 4.661437 5.491257 4.862439 3.779540 4.207125 2.404413 4.365040 1.389357 2.792249 0.000000 6.336096 4.025785 3.639082 5.456076 4.605893 6.333654 3.637875 5.555572 7.266545 6.649297 6.781380 8.782374 6.864362 5.485574 5.840480 5.232381 3.800176 4.441660 2.402801 4.697352 2.787063 1.398123 2.407280 0.000000 6.644922 3.551684 3.912033 5.284321 4.876608 6.881053 2.360198 5.807494 7.168777 6.654172 6.978265 8.658887 6.559769 5.394626 6.207656 5.273950 4.295614 4.357443 2.782496 5.045051 2.419997 2.422737 1.397984 1.388785 0.000000 7.265535 3.821318 5.622990 5.924787 4.993422 7.136468 1.396969 5.782877 5.848097 5.912891 6.447668 7.063744 4.705484 4.930978 6.178479 5.518299 5.121380 5.096053 4.194966 5.356001 2.801069 5.022728 2.381984 4.785490 3.637133 0.000000 6.617496 3.325203 5.390958 5.221645 5.031745 7.167612 2.402657 6.466275 5.230578 5.221498 6.028296 6.319791 4.220209 4.255162 6.076838 4.874981 5.523557 4.561655 4.762044 5.936397 3.465214 5.640209 3.224915 5.485070 4.414832 1.391098 0.000000 8.337617 5.131257 6.836974 7.254047 5.458929 7.404893 2.406298 5.467046 6.240390 6.605136 6.911475 7.359707 4.890107 5.847235 6.560985 6.610350 5.468954 6.352860 4.734405 5.320848 3.390533 5.682379 3.234997 5.571297 4.500407 1.390441 2.427767 0.000000 7.181777 4.396435 6.467463 6.090752 5.522810 7.456338 3.673192 6.819525 5.001145 5.299060 6.092903 5.822804 3.871729 4.659527 6.358559 5.509204 6.202068 5.491069 5.713149 6.430102 4.454870 6.754936 4.473283 6.756184 5.742435 2.399928 1.394437 2.795119 0.000000 8.784718 5.876043 7.708642 7.895041 5.911867 7.682502 3.675816 5.884313 6.043685 6.659880 6.962900 6.931568 4.588306 6.140868 6.819519 7.083870 6.152853 7.043172 5.689670 5.868352 4.396814 6.789661 4.480468 6.825968 5.808274 2.399612 2.794711 1.394967 2.416359 0.000000 8.259019 5.572074 7.548588 7.389237 5.939924 7.705008 4.168445 6.549307 5.435705 6.047695 6.568082 6.156318 4.071591 5.610194 6.721056 6.596883 6.489439 6.672504 6.121544 6.397044 4.847912 7.263670 4.985261 7.341609 6.332941 2.771683 2.419197 2.419758 1.395423 1.395453 0.000000 2.868179 4.773007 5.065362 4.818801 3.890237 4.420605 7.248647 7.021986 2.206922 1.085155 2.189244 2.688216 3.525850 2.154676 3.466621 2.751726 5.291658 4.220422 5.844505 6.178201 5.897644 6.675644 6.762300 7.462182 7.506493 6.833766 6.023571 7.584891 6.044619 7.594123 6.868156 0.000000 4.289423 6.145393 6.126305 6.617076 3.274987 2.552881 7.924390 5.726685 2.224739 2.232973 1.082688 2.664116 3.524814 3.498905 2.115222 4.264117 4.503708 5.683764 5.611499 5.048300 6.002339 6.536969 7.198289 7.660607 7.956863 7.527955 7.077490 7.970621 7.082634 7.970059 7.537476 2.400887 0.000000 6.451797 7.255574 8.044354 8.060916 4.860194 4.662156 8.344904 6.422169 2.159551 3.455698 3.028464 1.094197 2.790162 4.739514 4.100383 5.924460 6.117211 7.232407 7.070860 6.143401 6.920346 8.304456 8.052784 9.271883 9.168366 7.472970 6.857845 7.577805 6.275894 7.050683 6.377205 3.682330 3.010053 0.000000 5.214927 6.803737 7.339750 7.142912 4.951580 4.779681 8.620002 7.286172 2.176278 2.699259 2.700313 1.092873 3.486174 4.126802 4.121426 5.063304 6.344116 6.493938 7.221276 6.753978 7.197164 8.286880 8.246002 9.219904 9.208277 7.906185 7.124608 8.304116 6.717610 7.951120 7.161551 2.410780 2.407809 1.772258 0.000000 5.893153 6.480671 7.526049 7.098391 5.214081 5.629663 7.890992 7.320569 2.153152 3.056544 3.472133 1.094719 2.777218 4.141002 4.761837 5.265672 6.596236 6.492193 7.239021 6.882231 6.874883 8.422117 7.790081 9.187164 8.912274 6.964827 6.068550 7.271730 5.398239 6.715708 5.763961 3.089931 3.680957 1.771735 1.771414 0.000000 5.439542 4.308109 5.457345 5.905978 2.376314 3.935316 4.610048 4.119375 2.195688 2.836456 2.858597 3.497031 1.087437 2.823207 2.902258 4.064805 3.386726 4.788509 3.757291 3.583950 3.230974 5.084464 4.303133 5.822252 5.508627 3.880279 3.606870 4.134195 3.578663 4.106039 3.834776 3.877248 3.880857 3.791952 4.346859 3.790544 0.000000 6.541433 5.993398 7.083949 7.418399 3.523257 4.178378 6.164670 4.472441 2.147906 3.497951 3.104882 2.762413 1.093894 4.110063 3.427545 5.426949 4.516133 6.372827 5.237093 4.292465 4.826868 6.598832 5.948319 7.454998 7.186061 5.247072 4.939952 5.153139 4.469778 4.701778 4.335512 4.339592 3.810374 2.572226 3.771240 3.103595 1.760667 0.000000 5.969263 5.012720 6.466734 6.341236 3.981403 5.220902 5.531061 5.682082 2.144927 3.092858 3.527506 2.775987 1.093641 3.387285 4.181451 4.679489 5.129864 5.499132 5.445327 5.285730 4.750555 6.726326 5.577337 7.330436 6.841653 4.498944 3.776956 4.703152 3.144004 4.206147 3.401240 3.838597 4.348605 3.141173 3.775082 2.572685 1.766117 1.768158 0.000000 3.694036 2.338804 3.576092 3.689175 2.714487 4.650709 4.200660 5.596992 2.830843 2.209334 3.173975 4.172329 2.727063 1.082775 3.454987 2.056714 3.798354 2.654458 3.655915 4.713300 3.198051 4.596119 3.841749 5.069646 4.753849 3.862166 3.206888 4.779499 3.675487 5.099259 4.619533 3.051340 4.169460 4.934805 4.667512 4.313769 2.225874 3.765468 2.893649 0.000000 5.405022 5.297885 4.723431 6.502804 2.087238 2.540477 5.813889 3.144335 5.059284 4.771107 4.012624 6.419332 5.079014 4.493251 2.617123 4.767171 1.091740 5.184751 2.163622 2.088175 3.413953 2.625771 4.562764 4.018063 4.810722 6.129739 6.512331 6.525531 7.231246 7.242249 7.568186 5.593393 4.604053 6.635444 6.708322 7.210758 4.326910 5.339799 6.020158 4.528340 0.000000 6.070169 3.708378 4.801110 5.757889 2.682101 4.737888 2.703424 3.557870 4.383990 4.492124 4.539826 5.799588 3.421314 3.755056 3.911113 4.502204 2.686046 4.536135 2.151983 2.936414 1.081400 3.401725 2.152962 3.868432 3.403652 2.496074 3.034888 2.854340 3.748707 3.604016 3.991766 5.547599 5.596458 6.101103 6.557844 6.080736 2.343949 3.862682 3.825670 2.894792 3.746410 0.000000 5.854702 4.933860 3.953676 6.061814 3.788319 4.860873 5.252399 4.709489 6.780301 6.172381 5.893255 8.249500 6.669662 5.360524 4.711739 5.157467 2.736397 4.888679 2.153042 3.752699 3.407983 1.083705 3.875859 2.161185 3.405179 6.083169 6.653199 6.706881 7.726859 7.772487 8.231570 6.937487 6.577926 8.638681 8.541185 8.884836 5.730216 7.130756 7.404835 5.261758 2.382067 4.295730 0.000000 6.810502 4.713630 3.977596 5.841273 5.523489 7.102441 4.499948 6.432369 8.219265 7.501995 7.645167 9.729060 7.899053 6.316775 6.689519 5.889837 4.674076 4.980803 3.386458 5.588266 3.871029 2.152804 3.388474 1.083984 2.141230 5.738038 6.424343 6.543767 7.735197 7.834214 8.359778 8.245288 8.467728 10.245712 10.104758 10.149928 6.871319 8.504883 8.368629 5.990761 4.703164 4.952399 2.487582 0.000000 7.312062 3.970503 4.417111 5.550418 5.914282 7.950672 2.555700 6.808885 8.051202 7.498387 7.943793 9.515262 7.408229 6.165442 7.245783 5.948914 5.378814 4.842789 3.866010 6.096911 3.393632 3.411750 2.145762 2.160870 1.083690 3.945602 4.716148 4.842400 6.086470 6.184687 6.713113 8.305957 8.931038 10.063330 10.072443 9.687843 6.379342 8.066206 7.578937 5.498154 5.878492 4.288910 4.310545 2.485989 0.000000 5.923802 2.474128 4.626878 4.226984 5.074420 7.252153 2.618314 6.977439 5.302824 4.993197 5.992117 6.417378 4.565225 3.840893 6.117082 4.212709 5.635421 3.717417 4.793939 6.296284 3.640997 5.503015 3.272584 5.260035 4.239648 2.143295 1.082744 3.400250 2.166188 3.877256 3.409038 5.685204 7.012956 7.097980 7.094632 6.167372 3.969123 5.439289 4.153809 2.901690 6.526438 3.446152 6.480489 6.117113 4.474511 0.000000 8.965133 5.746776 7.248190 7.908326 5.794858 7.654244 2.624406 5.252407 6.962480 7.329099 7.481340 8.135808 5.616976 6.561774 6.936808 7.268712 5.534246 6.946191 4.739802 5.230015 3.509889 5.574059 3.287385 5.413995 4.393261 2.143208 3.401090 1.083775 3.878678 2.168021 3.410798 8.349232 8.531086 8.284142 9.073899 8.141024 4.785807 5.772621 5.573543 5.524754 6.543127 3.157109 6.572054 6.333336 4.705687 4.280115 0.000000 6.988092 4.561602 6.642117 5.938435 5.916426 7.755125 4.546864 7.562722 4.883232 5.126285 6.102061 5.503856 3.970410 4.592205 6.607376 5.420775 6.783339 5.512757 6.389270 7.116137 5.224588 7.417071 5.283208 7.450458 6.488668 3.382943 2.147669 3.879430 1.084318 3.400259 2.155000 5.711793 7.016152 6.053524 6.334852 4.916842 3.921004 4.655233 3.060919 3.755407 7.764555 4.534368 8.344349 8.403823 6.819258 2.494549 4.962961 0.000000 9.712756 6.916515 8.683527 8.952311 6.549528 8.136424 4.550706 6.003256 6.656300 7.430048 7.577166 7.444660 5.150759 7.037838 7.378100 8.040049 6.701584 8.061352 6.350720 6.191012 5.135393 7.472294 5.293608 7.562175 6.591792 3.382580 3.879011 2.148137 3.400201 1.084303 2.154945 8.378150 8.541501 7.415192 8.502250 7.248688 4.750547 5.043485 4.821035 6.026050 7.781208 4.319450 8.418304 8.564937 6.974715 4.961527 2.496385 4.298136 0.000000 8.854354 6.454004 8.430169 8.148622 6.594151 8.173548 5.252609 7.123135 5.646227 6.431151 6.920969 6.112147 4.308134 6.199645 7.214980 7.265804 7.244150 7.479810 7.029028 7.061016 5.813141 8.227426 6.043872 8.378047 7.402262 3.855853 3.400864 3.401338 2.153366 2.153238 1.084172 7.176960 7.810970 6.235344 7.144635 5.603553 4.327645 4.419868 3.512836 5.293182 8.314538 4.888332 9.162033 9.408027 7.796415 4.307213 4.308905 2.483063 2.482735 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8075,-1.5251,-1.0004;-.0642,-2.0471,-1.4522;1.3079,-3.1754,-.2;1.592,-3.1286,-2.3521;.9104,.8039,1.485;2.3907,1.9143,2.7691;-3.3094,-1.3204,-.3857;-1.1308,2.2073,3.814;1.8368,2.6793,-.7702;2.4337,1.3102,-.9471;2.6024,2.0499,.4019;2.5558,3.828,-1.4548;.3343,2.8753,-.7032;1.615,.0897,-1.0747;1.9846,1.6074,1.6665;2.0998,-1.1486,-1.1416;.2299,.2862,2.6517;1.2339,-2.367,-1.2873;-.689,-.8125,2.1617;-.5205,1.3731,3.305;-1.5962,-.5136,1.1422;-.6013,-2.0971,2.6874;-2.4095,-1.5214,.639;-1.4413,-3.0944,2.1829;-2.3415,-2.8159,1.1627;-3.3128,-.0801,-1.0284;-2.5034,.1041,-2.1447;-4.149,.9278,-.5611;-2.5297,1.333,-2.803;-4.1666,2.1537,-1.2265;-3.3563,2.3592,-2.3438;3.3708,1.2666,-1.4926;3.5898,2.4561,.5814;2.3754,4.7653,-.9197;3.6351,3.6628,-1.5017;2.1839,3.944,-2.4779;-.1931,2.0715,-.195;.1078,3.8061,-.1751;-.0675,2.9586,-1.7169;.5384,.1901,-1.1328;.96,-.0982,3.3666;-1.6473,.4895,.7414;.1128,-2.3221,3.4709;-1.3812,-4.1009,2.5809;-2.9856,-3.5853,.7534;-1.8687,-.705,-2.4836;-4.7644,.7489,.3129;-1.9032,1.4866,-3.6746;-4.8133,2.9473,-.869;-3.3712,3.3144,-2.8564; 0.1518939 0.1288655 0.1158937 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.42D-07 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50148713109 -1928.50148713 1 1.921695065076e+03 -1.142383573338e+04 4.125443848830e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245309361 LenY= 4244611301 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15454 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 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= 780000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 7.93D-14 1.00D-09 XBig12= 3.45D+02 6.32D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.93D-14 1.00D-09 XBig12= 6.17D+01 9.66D-01. 150 vectors produced by pass 2 Test12= 7.93D-14 1.00D-09 XBig12= 9.75D-01 7.18D-02. 150 vectors produced by pass 3 Test12= 7.93D-14 1.00D-09 XBig12= 4.81D-03 6.62D-03. 150 vectors produced by pass 4 Test12= 7.93D-14 1.00D-09 XBig12= 1.41D-05 2.78D-04. 141 vectors produced by pass 5 Test12= 7.93D-14 1.00D-09 XBig12= 2.66D-08 9.66D-06. 66 vectors produced by pass 6 Test12= 7.93D-14 1.00D-09 XBig12= 4.22D-11 3.48D-07. 3 vectors produced by pass 7 Test12= 7.93D-14 1.00D-09 XBig12= 5.80D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 960 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 394.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.364 -13.243 444.002 7.711 -19.338 374.286 409.236 -23.316 495.927 10.168 -10.013 422.212 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT262560.400S 2023-05-23T00:28:22.000 -101.57462 -24.72975 -24.72438 -24.72346 -19.19287 -19.17172 -19.13177 -14.33433 -10.44864 -10.32569 -10.29231 -10.25914 -10.24993 -10.24096 -10.23320 -10.21523 -10.21223 -10.20705 -10.20634 -10.20567 -10.18568 -10.18460 -10.18332 -10.18321 -10.18290 -10.18217 -10.18209 -10.18194 -10.17935 -10.16375 -10.16271 -9.48911 -7.25382 -7.24388 -7.24353 -1.33252 -1.24666 -1.24049 -1.13465 -1.08925 -1.04524 -0.93461 -0.91250 -0.89341 -0.88035 -0.86467 -0.81715 -0.79797 -0.77139 -0.75956 -0.75511 -0.74950 -0.73839 -0.72709 -0.69736 -0.67875 -0.64957 -0.64355 -0.62432 -0.62298 -0.61506 -0.61074 -0.60829 -0.59153 -0.56302 -0.55935 -0.55246 -0.54923 -0.51890 -0.51061 -0.50625 -0.49614 -0.49006 -0.48770 -0.48390 -0.48170 -0.47885 -0.46921 -0.46070 -0.45404 -0.45334 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.469021 -0.052928 -0.036110 -0.071254 0.152025 -0.295149 -0.072288 -0.309482 -0.130594 -0.065012 -0.212023 -0.160681 -0.785707 -0.096649 -0.087695 -0.045779 0.262626 -0.150280 0.624526 -0.381203 -0.064856 -0.514180 -0.530585 -0.034982 -0.015866 -0.206915 0.065861 -0.179687 -0.117161 -0.145131 -0.188686 0.206892 0.208513 0.172715 0.160035 0.168204 0.130667 0.173397 0.176248 0.197099 0.250362 0.218614 0.155827 0.166770 0.161962 0.178122 0.163347 0.163701 0.165199 0.159151 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C 0.469021 -0.052928 -0.036110 -0.071254 0.152025 -0.295149 -0.072288 -0.309482 -0.130594 0.141880 -0.003510 0.340273 -0.305396 0.100450 -0.087695 -0.045779 0.512988 -0.150280 0.624526 -0.381203 0.153758 -0.358353 -0.530585 0.131788 0.146096 -0.206915 0.243983 -0.016341 0.046540 0.020069 -0.029536 -0.00000 3.15948737e-01 5.72356688e-01 -1.95671434e+00 3.65363504e+02 -1.32433855e+01 4.44002418e+02 7.71076835e+00 -1.93377471e+01 3.74286104e+02 -9.2933 -0.0007 -0.0005 0.0014 4.2073 7.1211 15.8165 21.3871 28.4191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0094 21.1044 28.3590 38.4967 41.1600 42.8434 43.1392 51.9231 60.0787 62.9857 68.0294 98.6223 103.0086 129.8306 138.1462 174.6636 177.4926 202.7090 215.4438 217.4048 226.6237 236.2195 251.1715 270.3766 277.0938 285.7861 304.7300 322.7865 366.2979 368.8539 390.1402 400.4582 409.1330 424.2443 434.4764 463.9351 475.8259 477.9173 487.3688 490.2098 534.7076 545.3260 579.6486 591.8138 614.3464 618.3312 627.5807 629.5735 645.3677 651.3120 670.8400 706.7583 708.8907 715.6532 730.3185 764.1976 793.4319 801.6439 807.6583 824.1723 846.6001 850.7092 872.8265 904.0743 908.9818 916.5676 932.5243 935.1675 943.1056 963.7187 975.0203 985.0221 990.7937 995.3352 1008.0615 1010.2933 1014.4690 1015.2834 1019.3958 1024.1247 1039.7971 1059.0546 1063.2002 1086.2337 1092.8326 1105.7983 1107.4091 1140.5347 1170.8362 1176.7304 1177.1985 1180.4041 1186.9713 1221.1330 1223.3867 1251.0997 1258.7363 1281.0302 1294.1786 1317.4802 1330.7798 1338.9566 1340.6129 1349.5525 1357.6771 1366.0664 1377.5971 1414.9748 1424.4339 1437.2534 1472.2879 1474.7366 1476.3482 1483.3015 1496.9069 1512.2881 1514.3884 1518.9651 1622.2417 1629.5124 1637.7736 1639.2998 1700.5561 1718.2641 2351.0179 3020.7454 3037.6359 3082.8482 3089.2261 3096.5084 3097.5404 3141.9067 3164.2670 3168.1668 3176.3838 3177.1068 3178.6832 3187.3481 3187.8640 3195.7218 3197.2901 3197.4969 3205.7125 3218.8452 5.9823 12.5453 7.1791 7.3576 7.1200 7.0208 7.3793 5.7880 8.2728 7.4908 7.9674 6.1475 6.4401 5.1961 3.8823 2.5708 3.9350 5.2123 6.0636 4.5785 1.5691 3.2139 6.4425 4.2895 1.7965 5.4411 4.8127 5.0904 7.7094 7.4949 3.4410 3.8187 5.7327 2.9610 6.7377 3.9113 4.1944 3.5169 4.4060 5.4755 4.8265 13.7460 7.0424 6.0473 5.1857 8.2095 5.2173 5.2522 6.3331 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Gaussian 16 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 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oldchk=/home/valentin/Almacen/Insecticides/G3/Lambdacyhalothrin/gaussian/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Lambdacyhalothrin/ CONF259 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3448.2579474523 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0654485976 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.932759 0.000000 3.100371 2.173341 0.000000 3.050740 2.173137 2.171296 0.000000 4.471531 4.207738 4.339608 5.536508 0.000000 5.295762 6.287936 5.991080 7.231561 2.252383 0.000000 7.146295 3.492366 4.979378 5.582093 5.081205 7.273736 0.000000 7.841841 6.853405 7.143667 8.596829 3.399942 3.684919 5.901518 0.000000 4.648983 5.139828 5.906121 6.024444 3.075953 3.663138 6.529111 5.481246 0.000000 3.150980 4.214949 4.684651 4.731283 2.914147 3.765250 6.341786 6.014837 1.504009 0.000000 4.024741 5.228111 5.416761 5.951611 2.364021 2.380534 6.850412 5.060015 1.534922 1.547703 0.000000 5.516241 6.432859 7.223565 7.080164 4.527195 4.640153 7.877195 6.631569 1.518293 2.571440 2.571251 0.000000 5.613814 4.994982 6.149147 6.351982 3.067708 4.148402 5.566072 4.795526 1.516796 2.629984 2.654601 2.531387 0.000000 2.723990 2.743740 3.394157 3.462636 2.749313 4.324985 5.168424 5.993506 2.616840 1.475152 2.645249 3.873588 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2.852421 4.943399 2.433152 3.841633 5.063346 4.891977 4.974695 6.544708 4.314692 3.948444 4.194784 4.390826 2.500641 4.164984 1.397104 3.065017 0.000000 5.776166 4.174536 3.625557 5.592066 3.485204 5.005012 4.169014 4.480753 6.380704 5.833560 5.717037 7.888750 6.090652 4.883369 4.631729 4.780840 2.524357 4.386242 1.390760 3.525624 2.425932 0.000000 6.429491 3.185866 4.154293 5.248024 4.140572 6.275618 1.378502 5.061469 6.137051 5.830124 6.158677 7.593102 5.353602 4.661437 5.491257 4.862439 3.779540 4.207125 2.404413 4.365040 1.389357 2.792249 0.000000 6.336096 4.025785 3.639082 5.456076 4.605893 6.333654 3.637875 5.555572 7.266545 6.649297 6.781380 8.782374 6.864362 5.485574 5.840480 5.232381 3.800176 4.441660 2.402801 4.697352 2.787063 1.398123 2.407280 0.000000 6.644922 3.551684 3.912033 5.284321 4.876608 6.881053 2.360198 5.807494 7.168777 6.654172 6.978265 8.658887 6.559769 5.394626 6.207656 5.273950 4.295614 4.357443 2.782496 5.045051 2.419997 2.422737 1.397984 1.388785 0.000000 7.265535 3.821318 5.622990 5.924787 4.993422 7.136468 1.396969 5.782877 5.848097 5.912891 6.447668 7.063744 4.705484 4.930978 6.178479 5.518299 5.121380 5.096053 4.194966 5.356001 2.801069 5.022728 2.381984 4.785490 3.637133 0.000000 6.617496 3.325203 5.390958 5.221645 5.031745 7.167612 2.402657 6.466275 5.230578 5.221498 6.028296 6.319791 4.220209 4.255162 6.076838 4.874981 5.523557 4.561655 4.762044 5.936397 3.465214 5.640209 3.224915 5.485070 4.414832 1.391098 0.000000 8.337617 5.131257 6.836974 7.254047 5.458929 7.404893 2.406298 5.467046 6.240390 6.605136 6.911475 7.359707 4.890107 5.847235 6.560985 6.610350 5.468954 6.352860 4.734405 5.320848 3.390533 5.682379 3.234997 5.571297 4.500407 1.390441 2.427767 0.000000 7.181777 4.396435 6.467463 6.090752 5.522810 7.456338 3.673192 6.819525 5.001145 5.299060 6.092903 5.822804 3.871729 4.659527 6.358559 5.509204 6.202068 5.491069 5.713149 6.430102 4.454870 6.754936 4.473283 6.756184 5.742435 2.399928 1.394437 2.795119 0.000000 8.784718 5.876043 7.708642 7.895041 5.911867 7.682502 3.675816 5.884313 6.043685 6.659880 6.962900 6.931568 4.588306 6.140868 6.819519 7.083870 6.152853 7.043172 5.689670 5.868352 4.396814 6.789661 4.480468 6.825968 5.808274 2.399612 2.794711 1.394967 2.416359 0.000000 8.259019 5.572074 7.548588 7.389237 5.939924 7.705008 4.168445 6.549307 5.435705 6.047695 6.568082 6.156318 4.071591 5.610194 6.721056 6.596883 6.489439 6.672504 6.121544 6.397044 4.847912 7.263670 4.985261 7.341609 6.332941 2.771683 2.419197 2.419758 1.395423 1.395453 0.000000 2.868179 4.773007 5.065362 4.818801 3.890237 4.420605 7.248647 7.021986 2.206922 1.085155 2.189244 2.688216 3.525850 2.154676 3.466621 2.751726 5.291658 4.220422 5.844505 6.178201 5.897644 6.675644 6.762300 7.462182 7.506493 6.833766 6.023571 7.584891 6.044619 7.594123 6.868156 0.000000 4.289423 6.145393 6.126305 6.617076 3.274987 2.552881 7.924390 5.726685 2.224739 2.232973 1.082688 2.664116 3.524814 3.498905 2.115222 4.264117 4.503708 5.683764 5.611499 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7.312062 3.970503 4.417111 5.550418 5.914282 7.950672 2.555700 6.808885 8.051202 7.498387 7.943793 9.515262 7.408229 6.165442 7.245783 5.948914 5.378814 4.842789 3.866010 6.096911 3.393632 3.411750 2.145762 2.160870 1.083690 3.945602 4.716148 4.842400 6.086470 6.184687 6.713113 8.305957 8.931038 10.063330 10.072443 9.687843 6.379342 8.066206 7.578937 5.498154 5.878492 4.288910 4.310545 2.485989 0.000000 5.923802 2.474128 4.626878 4.226984 5.074420 7.252153 2.618314 6.977439 5.302824 4.993197 5.992117 6.417378 4.565225 3.840893 6.117082 4.212709 5.635421 3.717417 4.793939 6.296284 3.640997 5.503015 3.272584 5.260035 4.239648 2.143295 1.082744 3.400250 2.166188 3.877256 3.409038 5.685204 7.012956 7.097980 7.094632 6.167372 3.969123 5.439289 4.153809 2.901690 6.526438 3.446152 6.480489 6.117113 4.474511 0.000000 8.965133 5.746776 7.248190 7.908326 5.794858 7.654244 2.624406 5.252407 6.962480 7.329099 7.481340 8.135808 5.616976 6.561774 6.936808 7.268712 5.534246 6.946191 4.739802 5.230015 3.509889 5.574059 3.287385 5.413995 4.393261 2.143208 3.401090 1.083775 3.878678 2.168021 3.410798 8.349232 8.531086 8.284142 9.073899 8.141024 4.785807 5.772621 5.573543 5.524754 6.543127 3.157109 6.572054 6.333336 4.705687 4.280115 0.000000 6.988092 4.561602 6.642117 5.938435 5.916426 7.755125 4.546864 7.562722 4.883232 5.126285 6.102061 5.503856 3.970410 4.592205 6.607376 5.420775 6.783339 5.512757 6.389270 7.116137 5.224588 7.417071 5.283208 7.450458 6.488668 3.382943 2.147669 3.879430 1.084318 3.400259 2.155000 5.711793 7.016152 6.053524 6.334852 4.916842 3.921004 4.655233 3.060919 3.755407 7.764555 4.534368 8.344349 8.403823 6.819258 2.494549 4.962961 0.000000 9.712756 6.916515 8.683527 8.952311 6.549528 8.136424 4.550706 6.003256 6.656300 7.430048 7.577166 7.444660 5.150759 7.037838 7.378100 8.040049 6.701584 8.061352 6.350720 6.191012 5.135393 7.472294 5.293608 7.562175 6.591792 3.382580 3.879011 2.148137 3.400201 1.084303 2.154945 8.378150 8.541501 7.415192 8.502250 7.248688 4.750547 5.043485 4.821035 6.026050 7.781208 4.319450 8.418304 8.564937 6.974715 4.961527 2.496385 4.298136 0.000000 8.854354 6.454004 8.430169 8.148622 6.594151 8.173548 5.252609 7.123135 5.646227 6.431151 6.920969 6.112147 4.308134 6.199645 7.214980 7.265804 7.244150 7.479810 7.029028 7.061016 5.813141 8.227426 6.043872 8.378047 7.402262 3.855853 3.400864 3.401338 2.153366 2.153238 1.084172 7.176960 7.810970 6.235344 7.144635 5.603553 4.327645 4.419868 3.512836 5.293182 8.314538 4.888332 9.162033 9.408027 7.796415 4.307213 4.308905 2.483063 2.482735 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8075,-1.5251,-1.0004;-.0642,-2.0471,-1.4522;1.3079,-3.1754,-.2;1.592,-3.1286,-2.3521;.9104,.8039,1.485;2.3907,1.9143,2.7691;-3.3094,-1.3204,-.3857;-1.1308,2.2073,3.814;1.8368,2.6793,-.7702;2.4337,1.3102,-.9471;2.6024,2.0499,.4019;2.5558,3.828,-1.4548;.3343,2.8753,-.7032;1.615,.0897,-1.0747;1.9846,1.6074,1.6665;2.0998,-1.1486,-1.1416;.2299,.2862,2.6517;1.2339,-2.367,-1.2873;-.689,-.8125,2.1617;-.5205,1.3731,3.305;-1.5962,-.5136,1.1422;-.6013,-2.0971,2.6874;-2.4095,-1.5214,.639;-1.4413,-3.0944,2.1829;-2.3415,-2.8159,1.1627;-3.3128,-.0801,-1.0284;-2.5034,.1041,-2.1447;-4.149,.9278,-.5611;-2.5297,1.333,-2.803;-4.1666,2.1537,-1.2265;-3.3563,2.3592,-2.3438;3.3708,1.2666,-1.4926;3.5898,2.4561,.5814;2.3754,4.7653,-.9197;3.6351,3.6628,-1.5017;2.1839,3.944,-2.4779;-.1931,2.0715,-.195;.1078,3.8061,-.1751;-.0675,2.9586,-1.7169;.5384,.1901,-1.1328;.96,-.0982,3.3666;-1.6473,.4895,.7414;.1128,-2.3221,3.4709;-1.3812,-4.1009,2.5809;-2.9856,-3.5853,.7534;-1.8687,-.705,-2.4836;-4.7644,.7489,.3129;-1.9032,1.4866,-3.6746;-4.8133,2.9473,-.869;-3.3712,3.3144,-2.8564; 0.1518939 0.1288655 0.1158937 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.42D-07 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50148713109 -1928.50148713 1 1.921695062958e+03 -1.142383573350e+04 4.125443851072e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245309361 LenY= 4244611301 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. PT1986.100S 2023-05-23T00:29:51.000 -101.57462 -24.72975 -24.72438 -24.72346 -19.19287 -19.17172 -19.13177 -14.33433 -10.44864 -10.32569 -10.29231 -10.25914 -10.24993 -10.24096 -10.23320 -10.21523 -10.21223 -10.20705 -10.20634 -10.20567 -10.18568 -10.18460 -10.18332 -10.18321 -10.18290 -10.18217 -10.18209 -10.18194 -10.17935 -10.16375 -10.16271 -9.48911 -7.25382 -7.24388 -7.24353 -1.33252 -1.24666 -1.24049 -1.13465 -1.08925 -1.04524 -0.93461 -0.91250 -0.89341 -0.88035 -0.86467 -0.81715 -0.79797 -0.77139 -0.75956 -0.75511 -0.74950 -0.73839 -0.72709 -0.69736 -0.67875 -0.64957 -0.64355 -0.62432 -0.62298 -0.61506 -0.61074 -0.60829 -0.59153 -0.56302 -0.55935 -0.55246 -0.54923 -0.51890 -0.51061 -0.50625 -0.49614 -0.49006 -0.48770 -0.48390 -0.48170 -0.47885 -0.46921 -0.46070 -0.45404 -0.45334 -0.44989 -0.44674 -0.44327 -0.44013 -0.43208 -0.42902 -0.42530 -0.42291 -0.41631 -0.40865 -0.40256 -0.39615 -0.39488 -0.38924 -0.38550 -0.38348 -0.37953 -0.37489 -0.37291 -0.36793 -0.36204 -0.35694 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0.26183 0.26441 0.26703 0.26778 0.26920 0.27237 0.27428 0.27923 0.28051 0.28296 0.28510 0.28929 0.29144 0.29423 0.29686 0.29862 0.30006 0.30652 0.30930 0.31200 0.31391 0.31870 0.32241 0.32344 0.32477 0.33067 0.33438 0.33519 0.33818 0.34224 0.34602 0.34650 0.35086 0.35198 0.35440 0.35889 0.36347 0.36707 0.37149 0.37375 0.37675 0.37998 0.38435 0.38709 0.39087 0.39329 0.39555 0.40165 0.40608 0.40811 0.40974 0.41715 0.42075 0.42600 0.43623 0.43700 0.44146 0.44212 0.45270 0.45535 0.46090 0.46512 0.46953 0.47561 0.48221 0.48628 0.49279 0.49786 0.50399 0.50521 0.51107 0.51586 0.52202 0.53109 0.53854 0.54308 0.55155 0.55448 0.55879 0.56248 0.56529 0.57160 0.57330 0.57896 0.58199 0.58616 0.58974 0.59582 0.60291 0.60453 0.61133 0.61752 0.62014 0.62250 0.62805 0.63325 0.63771 0.63832 0.64811 0.65341 0.65439 0.65524 0.65774 0.66768 0.66879 0.67304 0.67689 0.67947 0.68447 0.68772 0.68892 0.69047 0.69659 0.70192 0.70356 0.70711 0.70752 0.71400 0.71520 0.71716 0.72237 0.72638 0.73247 0.73705 0.74178 0.74397 0.74895 0.75165 0.75522 0.76001 0.76683 0.76971 0.77414 0.77989 0.78154 0.78540 0.78837 0.79243 0.79906 0.80160 0.81021 0.81206 0.81564 0.82259 0.82808 0.83210 0.83631 0.83929 0.84615 0.84846 0.85457 0.85780 0.86389 0.86951 0.87769 0.87900 0.88489 0.88992 0.89619 0.90358 0.91343 0.91673 0.91788 0.91970 0.92331 0.94004 0.94457 0.95367 0.95872 0.96604 0.96795 0.97581 0.99025 0.99235 0.99582 1.00437 1.01103 1.01736 1.02132 1.02657 1.03654 1.03856 1.04174 1.04846 1.06186 1.06202 1.07112 1.07592 1.07920 1.08438 1.09074 1.10418 1.10742 1.11266 1.12071 1.12833 1.14231 1.14598 1.15593 1.16305 1.17567 1.18097 1.18503 1.19437 1.20456 1.21061 1.21699 1.23540 1.23673 1.25286 1.25847 1.26099 1.27676 1.29140 1.30059 1.31433 1.31509 1.32128 1.33885 1.34822 1.36650 1.37326 1.37535 1.38233 1.38531 1.39966 1.40647 1.40991 1.42783 1.43261 1.44287 1.44559 1.45232 1.46477 1.47330 1.47657 1.47897 1.48618 1.49291 1.49778 1.51005 1.51688 1.52198 1.52349 1.52482 1.53259 1.53838 1.54361 1.55138 1.55182 1.55820 1.56594 1.56961 1.57497 1.57783 1.58272 1.58612 1.58997 1.59862 1.60134 1.60695 1.61338 1.61922 1.62140 1.63806 1.64895 1.65331 1.65590 1.66148 1.66783 1.67308 1.67720 1.68064 1.68168 1.68936 1.69533 1.70494 1.70853 1.71517 1.72550 1.73445 1.73640 1.75209 1.75658 1.75835 1.76378 1.76951 1.77775 1.78918 1.79172 1.79741 1.80883 1.81429 1.81851 1.82647 1.83789 1.84252 1.85250 1.85798 1.87259 1.87593 1.88421 1.89051 1.89680 1.90364 1.90839 1.92361 1.92425 1.93122 1.93551 1.93910 1.94311 1.95282 1.96172 1.96596 1.97363 1.97907 1.98621 1.99326 1.99793 2.00742 2.00907 2.01817 2.02516 2.03085 2.03534 2.04333 2.04898 2.05605 2.06468 2.07817 2.08376 2.08627 2.10010 2.10334 2.10970 2.11673 2.11744 2.12413 2.13197 2.14516 2.14935 2.16661 2.18231 2.19528 2.19734 2.21511 2.23108 2.23443 2.24193 2.26208 2.27101 2.28907 2.29406 2.29968 2.32433 2.33492 2.34195 2.35351 2.36415 2.39170 2.41265 2.41818 2.42145 2.43060 2.44389 2.45059 2.46335 2.46643 2.48187 2.48478 2.49601 2.50787 2.51005 2.52462 2.53187 2.55192 2.56149 2.57885 2.58466 2.61524 2.62007 2.62852 2.65111 2.65701 2.66092 2.66528 2.67820 2.69190 2.71683 2.71740 2.72667 2.73452 2.74482 2.75063 2.75438 2.76408 2.76910 2.77102 2.77688 2.78095 2.78937 2.79081 2.79926 2.80030 2.80202 2.81249 2.81708 2.82342 2.82546 2.83343 2.84340 2.84597 2.85294 2.85405 2.87552 2.88306 2.89083 2.89407 2.89983 2.90332 2.90782 2.92209 2.93083 2.93674 2.94160 2.95231 2.95598 2.96749 2.97916 2.98178 2.98488 2.99782 3.01211 3.02774 3.03422 3.04671 3.06926 3.07873 3.09081 3.11130 3.11677 3.12279 3.13216 3.13834 3.15062 3.16342 3.16957 3.18339 3.19416 3.20190 3.22209 3.22987 3.25215 3.26818 3.29071 3.33386 3.33787 3.35256 3.35861 3.37819 3.38234 3.40579 3.43184 3.44452 3.45034 3.53307 3.54314 3.55095 3.55806 3.58227 3.60168 3.63486 3.63869 3.66610 3.67854 3.69864 3.70615 3.71686 3.73824 3.73952 3.74346 3.76329 3.77217 3.78363 3.79604 3.80958 3.82582 3.84737 3.86074 3.88940 3.90331 3.91954 3.95088 3.98905 4.00858 4.01547 4.02381 4.03376 4.03600 4.09885 4.10093 4.11308 4.13565 4.15197 4.15682 4.15893 4.17258 4.18482 4.19491 4.19877 4.26686 4.30893 4.37448 4.55469 4.57591 4.65572 4.70732 4.83807 4.85689 4.92379 4.96700 5.10460 5.14185 5.17248 5.23770 5.45463 5.47096 5.65087 5.88060 5.89144 6.32931 6.37839 6.38890 6.41288 6.43595 6.46897 6.50119 6.73330 6.81517 9.81459 23.52128 23.61859 23.64103 23.67758 23.79298 23.80750 23.87517 23.88516 23.94834 23.95698 23.96412 23.97731 23.98607 24.00303 24.02307 24.07701 24.07955 24.09204 24.09871 24.18385 24.19471 24.22041 24.34915 25.92298 26.21529 26.72410 35.87548 49.94130 49.99106 50.01551 66.75835 66.78204 66.83061 215.81467 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.469021 -0.052928 -0.036110 -0.071254 0.152025 -0.295149 -0.072288 -0.309481 -0.130594 -0.065012 -0.212023 -0.160681 -0.785707 -0.096649 -0.087695 -0.045780 0.262626 -0.150280 0.624526 -0.381203 -0.064856 -0.514180 -0.530585 -0.034982 -0.015866 -0.206915 0.065861 -0.179687 -0.117161 -0.145130 -0.188686 0.206892 0.208513 0.172715 0.160035 0.168204 0.130667 0.173397 0.176248 0.197099 0.250362 0.218614 0.155827 0.166770 0.161962 0.178122 0.163347 0.163701 0.165199 0.159151 -0.00000 0.8031 1.4548 -4.9735 5.2437 -189.6286 -186.1981 -202.1391 4.7807 -2.2851 -35.2907 3.0267 6.4572 -9.4838 4.7807 -2.2851 -35.2907 57.4964 -46.5786 -111.3387 -10.1827 25.7341 -25.8641 26.4146 -90.4187 -47.5506 -5.3298 -6356.7088 -4647.8066 -4185.2716 -129.5429 -187.0573 64.2951 -216.5426 66.7155 -327.6280 -1782.3615 -1922.1931 -1586.5159 -105.5293 21.5870 -16.8722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 VALENTIN 2023-05-23T00:00:00.000 0 Wavefunction Lambdacyhalothrin/ CONF259 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5014871 RMSD=5.143e-09 Dipole=-2.031878,0.0963055,-0.3440147 Quadrupole=12.8037372,-2.6694796,-10.1342576,-17.1443342,-15.6852663,-8.1249985 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -0.4539915606 1.7501767693 -3.7883829751 0 -0.6425338596 -1.6152490887 -1.7623134586 0 0.927148647 -0.9402266648 -3.1053893426 0 -1.0898028374 -1.2328452499 -3.8542603579 0 1.0107721543 1.5712557824 0.4326413211 0 1.7744495847 3.6828039887 0.6098095693 0 0.1062838035 -3.3756909307 1.1594557514 0 2.6674761281 1.4464039389 3.3990114777 0 -1.7895587391 2.8402386541 0.5291468773 0 -1.4488476506 2.4257833174 -0.8759106497 0 -0.4745110661 3.334941661 -0.0888374135 0 -2.8597458081 3.9061916327 0.6829545276 0 -1.7864651572 1.8342744207 1.664354551 0 -1.1045761966 1.0385401257 -1.2407498441 0 0.8695924218 2.915185663 0.3514930652 0 -0.7094501467 0.6451510665 -2.4499416022 0 2.2926417817 1.034213936 0.8334145653 0 -0.382419214 -0.7812588118 -2.7876331609 0 2.2561360292 -0.4462074031 0.519241982 0 2.5005436203 1.2810630476 2.2711070623 0 1.2071481253 -1.2092122155 1.0382297505 0 3.2220072405 -1.0211797241 -0.299728387 0 1.1236401057 -2.5580753528 0.7158810811 0 3.1335435071 -2.3843469707 -0.5975504156 0 2.0914614717 -3.154425606 -0.0977817229 0 -0.9524408224 -2.7925768915 1.8598856531 0 -2.0643798129 -2.3456688342 1.1534738995 0 -0.8868863349 -2.7047027485 3.2459976823 0 -3.1331957049 -1.7906048491 1.8563184534 0 -1.961107446 -2.1465872397 3.9391712284 0 -3.0819445952 -1.6863977657 3.24690063 0 -1.947418958 2.974955417 -1.6679955304 0 -0.4685574803 4.3735095621 -0.3947032714 0 -2.7110040234 4.4662690371 1.611100876 0 -2.8516861972 4.6144219012 -0.1493412645 0 -3.8487735232 3.4386250815 0.7231411584 0 -1.0103491722 1.0772064743 1.580619716 0 -1.6413758115 2.3538229847 2.615996491 0 -2.7544235224 1.3267558667 1.7035044601 0 -1.1859315137 0.2672238572 -0.4852003241 0 3.0924595311 1.5354232202 0.284800637 0 0.461763285 -0.7446469636 1.6691072686 0 4.026186058 -0.4191242704 -0.7062291394 0 3.8775460747 -2.8447699693 -1.2374659398 0 2.0045024432 -4.2080950444 -0.3356941923 0 -2.0831277226 -2.434903398 0.0745761492 0 -0.0035348365 -3.0615035652 3.7626717966 0 -4.0049863617 -1.4399340891 1.3152495787 0 -1.9192877412 -2.0711174541 5.0200356386 0 -3.9135676656 -1.2510930597 3.7894332687 Gaussian 16 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.454,1.7502,-3.7884;-.6425,-1.6152,-1.7623;.9271,-.9402,-3.1054;-1.0898,-1.2328,-3.8543;1.0108,1.5713,.4326;1.7745,3.6828,.6098;.1063,-3.3757,1.1595;2.6675,1.4464,3.399;-1.7896,2.8402,.5291;-1.4488,2.4258,-.8759;-.4745,3.3349,-.0888;-2.8597,3.9062,.683;-1.7865,1.8343,1.6644;-1.1046,1.0385,-1.2408;.8696,2.9152,.3515;-.7095,.6452,-2.4499;2.2926,1.0342,.8334;-.3824,-.7813,-2.7876;2.2561,-.4462,.5192;2.5005,1.2811,2.2711;1.2071,-1.2092,1.0382;3.222,-1.0212,-.2997;1.1236,-2.5581,.7159;3.1335,-2.3843,-.5976;2.0915,-3.1544,-.0978;-.9524,-2.7926,1.8599;-2.0644,-2.3457,1.1535;-.8869,-2.7047,3.246;-3.1332,-1.7906,1.8563;-1.9611,-2.1466,3.9392;-3.0819,-1.6864,3.2469;-1.9474,2.975,-1.668;-.4686,4.3735,-.3947;-2.711,4.4663,1.6111;-2.8517,4.6144,-.1493;-3.8488,3.4386,.7231;-1.0103,1.0772,1.5806;-1.6414,2.3538,2.616;-2.7544,1.3268,1.7035;-1.1859,.2672,-.4852;3.0925,1.5354,.2848;.4618,-.7446,1.6691;4.0262,-.4191,-.7062;3.8775,-2.8448,-1.2375;2.0045,-4.2081,-.3357;-2.0831,-2.4349,.0746;-.0035,-3.0615,3.7627;-4.005,-1.4399,1.3153;-1.9193,-2.0711,5.02;-3.9136,-1.2511,3.7894; oldchk=/home/valentin/Almacen/Insecticides/G3/Lambdacyhalothrin/gaussian/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 Lambdacyhalothrin/ CONF259 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3448.2579474523 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0654485976 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.932759 0.000000 3.100371 2.173341 0.000000 3.050740 2.173137 2.171296 0.000000 4.471531 4.207738 4.339608 5.536508 0.000000 5.295762 6.287936 5.991080 7.231561 2.252383 0.000000 7.146295 3.492366 4.979378 5.582093 5.081205 7.273736 0.000000 7.841841 6.853405 7.143667 8.596829 3.399942 3.684919 5.901518 0.000000 4.648983 5.139828 5.906121 6.024444 3.075953 3.663138 6.529111 5.481246 0.000000 3.150980 4.214949 4.684651 4.731283 2.914147 3.765250 6.341786 6.014837 1.504009 0.000000 4.024741 5.228111 5.416761 5.951611 2.364021 2.380534 6.850412 5.060015 1.534922 1.547703 0.000000 5.516241 6.432859 7.223565 7.080164 4.527195 4.640153 7.877195 6.631569 1.518293 2.571440 2.571251 0.000000 5.613814 4.994982 6.149147 6.351982 3.067708 4.148402 5.566072 4.795526 1.516796 2.629984 2.654601 2.531387 0.000000 2.723990 2.743740 3.394157 3.462636 2.749313 4.324985 5.168424 5.993506 2.616840 1.475152 2.645249 3.873588 3.088332 0.000000 4.499744 5.222982 5.178567 6.223645 1.353759 1.214385 6.388315 3.831067 2.666133 2.668557 1.475364 3.872973 3.153826 3.155056 0.000000 1.754356 2.363624 2.370968 2.375637 3.482258 4.975859 5.464462 6.801168 3.854869 2.488962 3.586779 5.007314 4.416040 1.331550 3.936301 0.000000 5.423800 4.729980 4.612718 6.209250 1.446452 2.708053 4.932923 2.625393 4.474222 4.342465 3.714974 5.900677 4.239065 3.980360 2.407358 4.465910 0.000000 2.723011 1.347026 1.356911 1.357209 4.224390 6.010204 4.748623 7.248373 5.108455 3.882921 4.922914 6.336743 5.350940 2.495201 5.008528 1.501875 4.854264 0.000000 5.542971 3.869682 3.892071 5.562520 2.372465 4.157999 3.689663 3.470483 5.212338 4.890980 4.703539 6.718811 4.780639 4.073872 3.640001 4.336106 1.513831 4.243779 0.000000 6.757719 5.876737 6.026310 7.531962 2.384028 3.009233 5.352906 1.152117 4.885738 5.178011 4.317257 6.176264 4.364932 5.038734 3.002545 5.744279 1.473471 6.177014 2.472292 0.000000 5.900302 3.380715 4.161770 5.404905 2.852421 4.943399 2.433152 3.841633 5.063346 4.891977 4.974695 6.544708 4.314692 3.948444 4.194784 4.390826 2.500641 4.164984 1.397104 3.065017 0.000000 5.776166 4.174536 3.625557 5.592066 3.485204 5.005012 4.169014 4.480753 6.380704 5.833560 5.717037 7.888750 6.090652 4.883369 4.631729 4.780840 2.524357 4.386242 1.390760 3.525624 2.425932 0.000000 6.429491 3.185866 4.154293 5.248024 4.140572 6.275618 1.378502 5.061469 6.137051 5.830124 6.158677 7.593102 5.353602 4.661437 5.491257 4.862439 3.779540 4.207125 2.404413 4.365040 1.389357 2.792249 0.000000 6.336096 4.025785 3.639082 5.456076 4.605893 6.333654 3.637875 5.555572 7.266545 6.649297 6.781380 8.782374 6.864362 5.485574 5.840480 5.232381 3.800176 4.441660 2.402801 4.697352 2.787063 1.398123 2.407280 0.000000 6.644922 3.551684 3.912033 5.284321 4.876608 6.881053 2.360198 5.807494 7.168777 6.654172 6.978265 8.658887 6.559769 5.394626 6.207656 5.273950 4.295614 4.357443 2.782496 5.045051 2.419997 2.422737 1.397984 1.388785 0.000000 7.265535 3.821318 5.622990 5.924787 4.993422 7.136468 1.396969 5.782877 5.848097 5.912891 6.447668 7.063744 4.705484 4.930978 6.178479 5.518299 5.121380 5.096053 4.194966 5.356001 2.801069 5.022728 2.381984 4.785490 3.637133 0.000000 6.617496 3.325203 5.390958 5.221645 5.031745 7.167612 2.402657 6.466275 5.230578 5.221498 6.028296 6.319791 4.220209 4.255162 6.076838 4.874981 5.523557 4.561655 4.762044 5.936397 3.465214 5.640209 3.224915 5.485070 4.414832 1.391098 0.000000 8.337617 5.131257 6.836974 7.254047 5.458929 7.404893 2.406298 5.467046 6.240390 6.605136 6.911475 7.359707 4.890107 5.847235 6.560985 6.610350 5.468954 6.352860 4.734405 5.320848 3.390533 5.682379 3.234997 5.571297 4.500407 1.390441 2.427767 0.000000 7.181777 4.396435 6.467463 6.090752 5.522810 7.456338 3.673192 6.819525 5.001145 5.299060 6.092903 5.822804 3.871729 4.659527 6.358559 5.509204 6.202068 5.491069 5.713149 6.430102 4.454870 6.754936 4.473283 6.756184 5.742435 2.399928 1.394437 2.795119 0.000000 8.784718 5.876043 7.708642 7.895041 5.911867 7.682502 3.675816 5.884313 6.043685 6.659880 6.962900 6.931568 4.588306 6.140868 6.819519 7.083870 6.152853 7.043172 5.689670 5.868352 4.396814 6.789661 4.480468 6.825968 5.808274 2.399612 2.794711 1.394967 2.416359 0.000000 8.259019 5.572074 7.548588 7.389237 5.939924 7.705008 4.168445 6.549307 5.435705 6.047695 6.568082 6.156318 4.071591 5.610194 6.721056 6.596883 6.489439 6.672504 6.121544 6.397044 4.847912 7.263670 4.985261 7.341609 6.332941 2.771683 2.419197 2.419758 1.395423 1.395453 0.000000 2.868179 4.773007 5.065362 4.818801 3.890237 4.420605 7.248647 7.021986 2.206922 1.085155 2.189244 2.688216 3.525850 2.154676 3.466621 2.751726 5.291658 4.220422 5.844505 6.178201 5.897644 6.675644 6.762300 7.462182 7.506493 6.833766 6.023571 7.584891 6.044619 7.594123 6.868156 0.000000 4.289423 6.145393 6.126305 6.617076 3.274987 2.552881 7.924390 5.726685 2.224739 2.232973 1.082688 2.664116 3.524814 3.498905 2.115222 4.264117 4.503708 5.683764 5.611499 5.048300 6.002339 6.536969 7.198289 7.660607 7.956863 7.527955 7.077490 7.970621 7.082634 7.970059 7.537476 2.400887 0.000000 6.451797 7.255574 8.044354 8.060916 4.860194 4.662156 8.344904 6.422169 2.159551 3.455698 3.028464 1.094197 2.790162 4.739514 4.100383 5.924460 6.117211 7.232407 7.070860 6.143401 6.920346 8.304456 8.052784 9.271883 9.168366 7.472970 6.857845 7.577805 6.275894 7.050683 6.377205 3.682330 3.010053 0.000000 5.214927 6.803737 7.339750 7.142912 4.951580 4.779681 8.620002 7.286172 2.176278 2.699259 2.700313 1.092873 3.486174 4.126802 4.121426 5.063304 6.344116 6.493938 7.221276 6.753978 7.197164 8.286880 8.246002 9.219904 9.208277 7.906185 7.124608 8.304116 6.717610 7.951120 7.161551 2.410780 2.407809 1.772258 0.000000 5.893153 6.480671 7.526049 7.098391 5.214081 5.629663 7.890992 7.320569 2.153152 3.056544 3.472133 1.094719 2.777218 4.141002 4.761837 5.265672 6.596236 6.492193 7.239021 6.882231 6.874883 8.422117 7.790081 9.187164 8.912274 6.964827 6.068550 7.271730 5.398239 6.715708 5.763961 3.089931 3.680957 1.771735 1.771414 0.000000 5.439542 4.308109 5.457345 5.905978 2.376314 3.935316 4.610048 4.119375 2.195688 2.836456 2.858597 3.497031 1.087437 2.823207 2.902258 4.064805 3.386726 4.788509 3.757291 3.583950 3.230974 5.084464 4.303133 5.822252 5.508627 3.880279 3.606870 4.134195 3.578663 4.106039 3.834776 3.877248 3.880857 3.791952 4.346859 3.790544 0.000000 6.541433 5.993398 7.083949 7.418399 3.523257 4.178378 6.164670 4.472441 2.147906 3.497951 3.104882 2.762413 1.093894 4.110063 3.427545 5.426949 4.516133 6.372827 5.237093 4.292465 4.826868 6.598832 5.948319 7.454998 7.186061 5.247072 4.939952 5.153139 4.469778 4.701778 4.335512 4.339592 3.810374 2.572226 3.771240 3.103595 1.760667 0.000000 5.969263 5.012720 6.466734 6.341236 3.981403 5.220902 5.531061 5.682082 2.144927 3.092858 3.527506 2.775987 1.093641 3.387285 4.181451 4.679489 5.129864 5.499132 5.445327 5.285730 4.750555 6.726326 5.577337 7.330436 6.841653 4.498944 3.776956 4.703152 3.144004 4.206147 3.401240 3.838597 4.348605 3.141173 3.775082 2.572685 1.766117 1.768158 0.000000 3.694036 2.338804 3.576092 3.689175 2.714487 4.650709 4.200660 5.596992 2.830843 2.209334 3.173975 4.172329 2.727063 1.082775 3.454987 2.056714 3.798354 2.654458 3.655915 4.713300 3.198051 4.596119 3.841749 5.069646 4.753849 3.862166 3.206888 4.779499 3.675487 5.099259 4.619533 3.051340 4.169460 4.934805 4.667512 4.313769 2.225874 3.765468 2.893649 0.000000 5.405022 5.297885 4.723431 6.502804 2.087238 2.540477 5.813889 3.144335 5.059284 4.771107 4.012624 6.419332 5.079014 4.493251 2.617123 4.767171 1.091740 5.184751 2.163622 2.088175 3.413953 2.625771 4.562764 4.018063 4.810722 6.129739 6.512331 6.525531 7.231246 7.242249 7.568186 5.593393 4.604053 6.635444 6.708322 7.210758 4.326910 5.339799 6.020158 4.528340 0.000000 6.070169 3.708378 4.801110 5.757889 2.682101 4.737888 2.703424 3.557870 4.383990 4.492124 4.539826 5.799588 3.421314 3.755056 3.911113 4.502204 2.686046 4.536135 2.151983 2.936414 1.081400 3.401725 2.152962 3.868432 3.403652 2.496074 3.034888 2.854340 3.748707 3.604016 3.991766 5.547599 5.596458 6.101103 6.557844 6.080736 2.343949 3.862682 3.825670 2.894792 3.746410 0.000000 5.854702 4.933860 3.953676 6.061814 3.788319 4.860873 5.252399 4.709489 6.780301 6.172381 5.893255 8.249500 6.669662 5.360524 4.711739 5.157467 2.736397 4.888679 2.153042 3.752699 3.407983 1.083705 3.875859 2.161185 3.405179 6.083169 6.653199 6.706881 7.726859 7.772487 8.231570 6.937487 6.577926 8.638681 8.541185 8.884836 5.730216 7.130756 7.404835 5.261758 2.382067 4.295730 0.000000 6.810502 4.713630 3.977596 5.841273 5.523489 7.102441 4.499948 6.432369 8.219265 7.501995 7.645167 9.729060 7.899053 6.316775 6.689519 5.889837 4.674076 4.980803 3.386458 5.588266 3.871029 2.152804 3.388474 1.083984 2.141230 5.738038 6.424343 6.543767 7.735197 7.834214 8.359778 8.245288 8.467728 10.245712 10.104758 10.149928 6.871319 8.504883 8.368629 5.990761 4.703164 4.952399 2.487582 0.000000 7.312062 3.970503 4.417111 5.550418 5.914282 7.950672 2.555700 6.808885 8.051202 7.498387 7.943793 9.515262 7.408229 6.165442 7.245783 5.948914 5.378814 4.842789 3.866010 6.096911 3.393632 3.411750 2.145762 2.160870 1.083690 3.945602 4.716148 4.842400 6.086470 6.184687 6.713113 8.305957 8.931038 10.063330 10.072443 9.687843 6.379342 8.066206 7.578937 5.498154 5.878492 4.288910 4.310545 2.485989 0.000000 5.923802 2.474128 4.626878 4.226984 5.074420 7.252153 2.618314 6.977439 5.302824 4.993197 5.992117 6.417378 4.565225 3.840893 6.117082 4.212709 5.635421 3.717417 4.793939 6.296284 3.640997 5.503015 3.272584 5.260035 4.239648 2.143295 1.082744 3.400250 2.166188 3.877256 3.409038 5.685204 7.012956 7.097980 7.094632 6.167372 3.969123 5.439289 4.153809 2.901690 6.526438 3.446152 6.480489 6.117113 4.474511 0.000000 8.965133 5.746776 7.248190 7.908326 5.794858 7.654244 2.624406 5.252407 6.962480 7.329099 7.481340 8.135808 5.616976 6.561774 6.936808 7.268712 5.534246 6.946191 4.739802 5.230015 3.509889 5.574059 3.287385 5.413995 4.393261 2.143208 3.401090 1.083775 3.878678 2.168021 3.410798 8.349232 8.531086 8.284142 9.073899 8.141024 4.785807 5.772621 5.573543 5.524754 6.543127 3.157109 6.572054 6.333336 4.705687 4.280115 0.000000 6.988092 4.561602 6.642117 5.938435 5.916426 7.755125 4.546864 7.562722 4.883232 5.126285 6.102061 5.503856 3.970410 4.592205 6.607376 5.420775 6.783339 5.512757 6.389270 7.116137 5.224588 7.417071 5.283208 7.450458 6.488668 3.382943 2.147669 3.879430 1.084318 3.400259 2.155000 5.711793 7.016152 6.053524 6.334852 4.916842 3.921004 4.655233 3.060919 3.755407 7.764555 4.534368 8.344349 8.403823 6.819258 2.494549 4.962961 0.000000 9.712756 6.916515 8.683527 8.952311 6.549528 8.136424 4.550706 6.003256 6.656300 7.430048 7.577166 7.444660 5.150759 7.037838 7.378100 8.040049 6.701584 8.061352 6.350720 6.191012 5.135393 7.472294 5.293608 7.562175 6.591792 3.382580 3.879011 2.148137 3.400201 1.084303 2.154945 8.378150 8.541501 7.415192 8.502250 7.248688 4.750547 5.043485 4.821035 6.026050 7.781208 4.319450 8.418304 8.564937 6.974715 4.961527 2.496385 4.298136 0.000000 8.854354 6.454004 8.430169 8.148622 6.594151 8.173548 5.252609 7.123135 5.646227 6.431151 6.920969 6.112147 4.308134 6.199645 7.214980 7.265804 7.244150 7.479810 7.029028 7.061016 5.813141 8.227426 6.043872 8.378047 7.402262 3.855853 3.400864 3.401338 2.153366 2.153238 1.084172 7.176960 7.810970 6.235344 7.144635 5.603553 4.327645 4.419868 3.512836 5.293182 8.314538 4.888332 9.162033 9.408027 7.796415 4.307213 4.308905 2.483063 2.482735 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8075,-1.5251,-1.0004;-.0642,-2.0471,-1.4522;1.3079,-3.1754,-.2;1.592,-3.1286,-2.3521;.9104,.8039,1.485;2.3907,1.9143,2.7691;-3.3094,-1.3204,-.3857;-1.1308,2.2073,3.814;1.8368,2.6793,-.7702;2.4337,1.3102,-.9471;2.6024,2.0499,.4019;2.5558,3.828,-1.4548;.3343,2.8753,-.7032;1.615,.0897,-1.0747;1.9846,1.6074,1.6665;2.0998,-1.1486,-1.1416;.2299,.2862,2.6517;1.2339,-2.367,-1.2873;-.689,-.8125,2.1617;-.5205,1.3731,3.305;-1.5962,-.5136,1.1422;-.6013,-2.0971,2.6874;-2.4095,-1.5214,.639;-1.4413,-3.0944,2.1829;-2.3415,-2.8159,1.1627;-3.3128,-.0801,-1.0284;-2.5034,.1041,-2.1447;-4.149,.9278,-.5611;-2.5297,1.333,-2.803;-4.1666,2.1537,-1.2265;-3.3563,2.3592,-2.3438;3.3708,1.2666,-1.4926;3.5898,2.4561,.5814;2.3754,4.7653,-.9197;3.6351,3.6628,-1.5017;2.1839,3.944,-2.4779;-.1931,2.0715,-.195;.1078,3.8061,-.1751;-.0675,2.9586,-1.7169;.5384,.1901,-1.1328;.96,-.0982,3.3666;-1.6473,.4895,.7414;.1128,-2.3221,3.4709;-1.3812,-4.1009,2.5809;-2.9856,-3.5853,.7534;-1.8687,-.705,-2.4836;-4.7644,.7489,.3129;-1.9032,1.4866,-3.6746;-4.8133,2.9473,-.869;-3.3712,3.3144,-2.8564; 0.1518939 0.1288655 0.1158937 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.42D-07 NBFU= 800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50148713109 -1928.50148713097 0.000000000124 -1928.50148713 2 1.921695064020e+03 -1.142383573234e+04 4.125443848844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245309361 LenY= 4244611301 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 4.6442 266.96 0.0538 0.000 116 117 0.59230 116 118 -0.34537 -1928.33081451 2 Singlet-A 4.7297 262.14 0.0318 0.000 116 117 0.37816 116 118 0.57973 3 Singlet-A 5.1065 242.80 0.0068 0.000 114 120 0.12252 115 117 -0.41948 115 118 0.47709 115 119 -0.15250 116 120 -0.14791 4 Singlet-A 5.1948 238.67 0.0082 0.000 114 117 -0.18503 115 117 0.52495 115 118 0.28064 115 119 -0.12320 116 119 0.13697 116 120 -0.21361 5 Singlet-A 5.2390 236.66 0.0434 0.000 111 117 0.17451 113 117 0.18227 114 117 0.49733 116 119 0.27966 116 120 -0.22230 6 Singlet-A 5.2502 236.15 0.0306 0.000 113 117 0.11405 114 117 0.24730 115 117 0.19265 115 118 0.30914 116 119 -0.35949 116 120 0.36082 7 Singlet-A 5.2987 233.99 0.0185 0.000 116 119 0.50024 116 120 0.45062 8 Singlet-A 5.4084 229.24 0.1101 0.000 111 117 0.15652 112 117 0.13933 113 117 0.55583 114 117 -0.29298 116 121 -0.10989 9 Singlet-A 5.4139 229.01 0.0075 0.000 112 117 -0.10418 112 118 -0.10423 113 117 -0.17176 114 118 0.55538 115 119 0.17116 116 121 -0.24260 116 122 0.12407 10 Singlet-A 5.4419 227.83 0.0076 0.000 112 118 0.13650 112 120 -0.12353 113 118 -0.16941 113 120 0.16361 114 118 -0.11114 114 119 0.11257 114 120 -0.22232 115 118 0.25244 115 119 0.40591 115 120 0.15856 116 120 -0.15990 116 121 0.14337 PT115704.300S 2023-05-23T01:50:33.000 -101.57462 -24.72975 -24.72438 -24.72346 -19.19287 -19.17172 -19.13177 -14.33433 -10.44864 -10.32569 -10.29231 -10.25914 -10.24993 -10.24096 -10.23320 -10.21523 -10.21223 -10.20705 -10.20634 -10.20567 -10.18568 -10.18460 -10.18332 -10.18321 -10.18290 -10.18217 -10.18209 -10.18194 -10.17935 -10.16375 -10.16271 -9.48911 -7.25382 -7.24388 -7.24353 -1.33252 -1.24666 -1.24049 -1.13465 -1.08925 -1.04524 -0.93461 -0.91250 -0.89341 -0.88035 -0.86467 -0.81715 -0.79797 -0.77139 -0.75956 -0.75511 -0.74950 -0.73839 -0.72709 -0.69736 -0.67875 -0.64957 -0.64355 -0.62432 -0.62298 -0.61506 -0.61074 -0.60829 -0.59153 -0.56302 -0.55935 -0.55246 -0.54923 -0.51890 -0.51061 -0.50625 -0.49614 -0.49006 -0.48770 -0.48390 -0.48170 -0.47885 -0.46921 -0.46070 -0.45404 -0.45334 -0.44989 -0.44674 -0.44327 -0.44013 -0.43208 -0.42902 -0.42530 -0.42291 -0.41631 -0.40865 -0.40256 -0.39615 -0.39488 -0.38924 -0.38550 -0.38348 -0.37953 -0.37489 -0.37291 -0.36793 -0.36204 -0.35694 -0.35247 -0.34809 -0.33860 -0.33804 -0.33767 -0.33061 -0.30960 -0.29097 -0.27171 -0.26904 -0.26542 -0.25860 -0.24277 -0.04989 -0.04469 -0.02289 -0.02093 -0.01775 -0.01692 -0.00657 0.00170 0.00298 0.00953 0.01566 0.01623 0.01982 0.02663 0.03107 0.03249 0.03471 0.03729 0.04385 0.04860 0.04998 0.05063 0.05499 0.05911 0.06003 0.06561 0.06960 0.07006 0.07502 0.07821 0.07989 0.08323 0.08738 0.08902 0.09300 0.09886 0.09951 0.10134 0.10339 0.10617 0.10923 0.11349 0.11476 0.11893 0.12047 0.12170 0.12348 0.12818 0.12937 0.13412 0.13496 0.13746 0.13901 0.14021 0.14201 0.14345 0.14716 0.15193 0.15539 0.15724 0.15783 0.16045 0.16277 0.16455 0.16527 0.16983 0.17392 0.17530 0.17741 0.18030 0.18206 0.18384 0.18669 0.18792 0.19001 0.19248 0.19705 0.19824 0.20130 0.20144 0.20431 0.20655 0.20951 0.21060 0.21184 0.21325 0.21606 0.21650 0.21874 0.22089 0.22477 0.22773 0.22860 0.22955 0.23121 0.23385 0.23542 0.23629 0.24123 0.24367 0.24399 0.24604 0.24750 0.25126 0.25199 0.25466 0.25547 0.25874 0.26163 0.26183 0.26441 0.26703 0.26778 0.26920 0.27237 0.27428 0.27923 0.28051 0.28296 0.28510 0.28929 0.29144 0.29423 0.29686 0.29862 0.30006 0.30652 0.30930 0.31200 0.31391 0.31870 0.32241 0.32344 0.32477 0.33067 0.33438 0.33519 0.33818 0.34224 0.34602 0.34650 0.35086 0.35198 0.35440 0.35889 0.36347 0.36707 0.37149 0.37375 0.37675 0.37998 0.38435 0.38709 0.39087 0.39329 0.39555 0.40165 0.40608 0.40811 0.40974 0.41715 0.42075 0.42600 0.43623 0.43700 0.44146 0.44212 0.45270 0.45535 0.46090 0.46512 0.46953 0.47561 0.48221 0.48628 0.49279 0.49786 0.50399 0.50521 0.51107 0.51586 0.52202 0.53109 0.53854 0.54308 0.55155 0.55448 0.55879 0.56248 0.56529 0.57160 0.57330 0.57896 0.58199 0.58616 0.58974 0.59582 0.60291 0.60453 0.61133 0.61752 0.62014 0.62250 0.62805 0.63325 0.63771 0.63832 0.64811 0.65341 0.65439 0.65524 0.65774 0.66768 0.66879 0.67304 0.67689 0.67947 0.68447 0.68772 0.68892 0.69047 0.69659 0.70192 0.70356 0.70711 0.70752 0.71400 0.71520 0.71716 0.72237 0.72638 0.73247 0.73705 0.74178 0.74397 0.74895 0.75165 0.75522 0.76001 0.76683 0.76971 0.77414 0.77989 0.78154 0.78540 0.78837 0.79243 0.79906 0.80160 0.81021 0.81206 0.81564 0.82259 0.82808 0.83210 0.83631 0.83929 0.84615 0.84846 0.85457 0.85780 0.86389 0.86951 0.87769 0.87900 0.88489 0.88992 0.89619 0.90358 0.91343 0.91673 0.91788 0.91970 0.92331 0.94004 0.94457 0.95367 0.95872 0.96604 0.96795 0.97581 0.99025 0.99235 0.99582 1.00437 1.01103 1.01736 1.02132 1.02657 1.03654 1.03856 1.04174 1.04846 1.06186 1.06202 1.07112 1.07592 1.07920 1.08438 1.09074 1.10418 1.10742 1.11266 1.12071 1.12833 1.14231 1.14598 1.15593 1.16305 1.17567 1.18097 1.18503 1.19437 1.20456 1.21061 1.21699 1.23540 1.23673 1.25286 1.25847 1.26099 1.27676 1.29140 1.30059 1.31433 1.31509 1.32128 1.33885 1.34822 1.36650 1.37326 1.37535 1.38233 1.38531 1.39966 1.40647 1.40991 1.42783 1.43261 1.44287 1.44559 1.45232 1.46477 1.47330 1.47657 1.47897 1.48618 1.49291 1.49778 1.51005 1.51688 1.52198 1.52349 1.52482 1.53259 1.53838 1.54361 1.55138 1.55182 1.55820 1.56594 1.56961 1.57497 1.57783 1.58272 1.58612 1.58997 1.59862 1.60134 1.60695 1.61338 1.61922 1.62140 1.63806 1.64895 1.65331 1.65590 1.66148 1.66783 1.67308 1.67720 1.68064 1.68168 1.68936 1.69533 1.70494 1.70853 1.71517 1.72550 1.73445 1.73640 1.75209 1.75658 1.75835 1.76378 1.76951 1.77775 1.78918 1.79172 1.79741 1.80883 1.81429 1.81851 1.82647 1.83789 1.84252 1.85250 1.85798 1.87259 1.87593 1.88421 1.89051 1.89680 1.90364 1.90839 1.92361 1.92425 1.93122 1.93551 1.93910 1.94311 1.95282 1.96172 1.96596 1.97363 1.97907 1.98621 1.99326 1.99793 2.00742 2.00907 2.01817 2.02516 2.03085 2.03534 2.04333 2.04898 2.05605 2.06468 2.07817 2.08376 2.08627 2.10010 2.10334 2.10970 2.11673 2.11744 2.12413 2.13197 2.14516 2.14935 2.16661 2.18231 2.19528 2.19734 2.21511 2.23108 2.23443 2.24193 2.26208 2.27101 2.28907 2.29406 2.29968 2.32433 2.33492 2.34195 2.35351 2.36415 2.39170 2.41265 2.41818 2.42145 2.43060 2.44389 2.45059 2.46335 2.46643 2.48187 2.48478 2.49601 2.50787 2.51005 2.52462 2.53187 2.55192 2.56149 2.57885 2.58466 2.61524 2.62007 2.62852 2.65111 2.65701 2.66092 2.66528 2.67820 2.69190 2.71683 2.71740 2.72667 2.73452 2.74482 2.75063 2.75438 2.76408 2.76910 2.77102 2.77688 2.78095 2.78937 2.79081 2.79926 2.80030 2.80202 2.81249 2.81708 2.82342 2.82546 2.83343 2.84340 2.84597 2.85294 2.85405 2.87552 2.88306 2.89083 2.89407 2.89983 2.90332 2.90782 2.92209 2.93083 2.93674 2.94160 2.95231 2.95598 2.96749 2.97916 2.98178 2.98488 2.99782 3.01211 3.02774 3.03422 3.04671 3.06926 3.07873 3.09081 3.11130 3.11677 3.12279 3.13216 3.13834 3.15062 3.16342 3.16957 3.18339 3.19416 3.20190 3.22209 3.22987 3.25215 3.26818 3.29071 3.33386 3.33787 3.35256 3.35861 3.37819 3.38234 3.40579 3.43184 3.44452 3.45034 3.53307 3.54314 3.55095 3.55806 3.58227 3.60168 3.63486 3.63869 3.66610 3.67854 3.69864 3.70615 3.71686 3.73824 3.73952 3.74346 3.76329 3.77217 3.78363 3.79604 3.80958 3.82582 3.84737 3.86074 3.88940 3.90331 3.91954 3.95088 3.98905 4.00858 4.01547 4.02381 4.03376 4.03600 4.09885 4.10093 4.11308 4.13565 4.15197 4.15682 4.15893 4.17258 4.18482 4.19491 4.19877 4.26686 4.30893 4.37448 4.55469 4.57591 4.65572 4.70732 4.83807 4.85689 4.92379 4.96700 5.10460 5.14185 5.17248 5.23770 5.45463 5.47096 5.65087 5.88060 5.89144 6.32931 6.37839 6.38890 6.41288 6.43595 6.46897 6.50119 6.73330 6.81517 9.81459 23.52128 23.61859 23.64103 23.67758 23.79298 23.80750 23.87517 23.88516 23.94834 23.95698 23.96412 23.97731 23.98607 24.00303 24.02307 24.07701 24.07955 24.09204 24.09871 24.18385 24.19471 24.22041 24.34915 25.92298 26.21529 26.72410 35.87548 49.94130 49.99106 50.01551 66.75835 66.78204 66.83061 215.81467 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.469021 -0.052928 -0.036110 -0.071254 0.152025 -0.295149 -0.072288 -0.309482 -0.130594 -0.065012 -0.212023 -0.160681 -0.785707 -0.096649 -0.087695 -0.045780 0.262626 -0.150280 0.624526 -0.381203 -0.064856 -0.514180 -0.530585 -0.034982 -0.015866 -0.206915 0.065861 -0.179687 -0.117161 -0.145131 -0.188686 0.206892 0.208513 0.172715 0.160035 0.168204 0.130667 0.173397 0.176248 0.197099 0.250362 0.218614 0.155827 0.166770 0.161962 0.178122 0.163347 0.163701 0.165199 0.159151 -0.00000 0.8031 1.4548 -4.9735 5.2437 -189.6286 -186.1981 -202.1391 4.7807 -2.2851 -35.2907 3.0267 6.4572 -9.4838 4.7807 -2.2851 -35.2907 57.4965 -46.5786 -111.3388 -10.1827 25.7341 -25.8641 26.4147 -90.4187 -47.5506 -5.3298 -6356.7088 -4647.8066 -4185.2718 -129.5429 -187.0573 64.2952 -216.5426 66.7156 -327.6281 -1782.3615 -1922.1931 -1586.5159 -105.5293 21.5870 -16.8721 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 VALENTIN 2023-05-23T00:00:00.000 0 Electronic spectrum Lambdacyhalothrin/ CONF259 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5014871 RMSD=3.135e-09 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -0.4539915606 1.7501767693 -3.7883829751 0 -0.6425338596 -1.6152490887 -1.7623134586 0 0.927148647 -0.9402266648 -3.1053893426 0 -1.0898028374 -1.2328452499 -3.8542603579 0 1.0107721543 1.5712557824 0.4326413211 0 1.7744495847 3.6828039887 0.6098095693 0 0.1062838035 -3.3756909307 1.1594557514 0 2.6674761281 1.4464039389 3.3990114777 0 -1.7895587391 2.8402386541 0.5291468773 0 -1.4488476506 2.4257833174 -0.8759106497 0 -0.4745110661 3.334941661 -0.0888374135 0 -2.8597458081 3.9061916327 0.6829545276 0 -1.7864651572 1.8342744207 1.664354551 0 -1.1045761966 1.0385401257 -1.2407498441 0 0.8695924218 2.915185663 0.3514930652 0 -0.7094501467 0.6451510665 -2.4499416022 0 2.2926417817 1.034213936 0.8334145653 0 -0.382419214 -0.7812588118 -2.7876331609 0 2.2561360292 -0.4462074031 0.519241982 0 2.5005436203 1.2810630476 2.2711070623 0 1.2071481253 -1.2092122155 1.0382297505 0 3.2220072405 -1.0211797241 -0.299728387 0 1.1236401057 -2.5580753528 0.7158810811 0 3.1335435071 -2.3843469707 -0.5975504156 0 2.0914614717 -3.154425606 -0.0977817229 0 -0.9524408224 -2.7925768915 1.8598856531 0 -2.0643798129 -2.3456688342 1.1534738995 0 -0.8868863349 -2.7047027485 3.2459976823 0 -3.1331957049 -1.7906048491 1.8563184534 0 -1.961107446 -2.1465872397 3.9391712284 0 -3.0819445952 -1.6863977657 3.24690063 0 -1.947418958 2.974955417 -1.6679955304 0 -0.4685574803 4.3735095621 -0.3947032714 0 -2.7110040234 4.4662690371 1.611100876 0 -2.8516861972 4.6144219012 -0.1493412645 0 -3.8487735232 3.4386250815 0.7231411584 0 -1.0103491722 1.0772064743 1.580619716 0 -1.6413758115 2.3538229847 2.615996491 0 -2.7544235224 1.3267558667 1.7035044601 0 -1.1859315137 0.2672238572 -0.4852003241 0 3.0924595311 1.5354232202 0.284800637 0 0.461763285 -0.7446469636 1.6691072686 0 4.026186058 -0.4191242704 -0.7062291394 0 3.8775460747 -2.8447699693 -1.2374659398 0 2.0045024432 -4.2080950444 -0.3356941923 0 -2.0831277226 -2.434903398 0.0745761492 0 -0.0035348365 -3.0615035652 3.7626717966 0 -4.0049863617 -1.4399340891 1.3152495787 0 -1.9192877412 -2.0711174541 5.0200356386 0 -3.9135676656 -1.2510930597 3.7894332687 Gaussian 16 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.454,1.7502,-3.7884;-.6425,-1.6152,-1.7623;.9271,-.9402,-3.1054;-1.0898,-1.2328,-3.8543;1.0108,1.5713,.4326;1.7745,3.6828,.6098;.1063,-3.3757,1.1595;2.6675,1.4464,3.399;-1.7896,2.8402,.5291;-1.4488,2.4258,-.8759;-.4745,3.3349,-.0888;-2.8597,3.9062,.683;-1.7865,1.8343,1.6644;-1.1046,1.0385,-1.2408;.8696,2.9152,.3515;-.7095,.6452,-2.4499;2.2926,1.0342,.8334;-.3824,-.7813,-2.7876;2.2561,-.4462,.5192;2.5005,1.2811,2.2711;1.2071,-1.2092,1.0382;3.222,-1.0212,-.2997;1.1236,-2.5581,.7159;3.1335,-2.3843,-.5976;2.0915,-3.1544,-.0978;-.9524,-2.7926,1.8599;-2.0644,-2.3457,1.1535;-.8869,-2.7047,3.246;-3.1332,-1.7906,1.8563;-1.9611,-2.1466,3.9392;-3.0819,-1.6864,3.2469;-1.9474,2.975,-1.668;-.4686,4.3735,-.3947;-2.711,4.4663,1.6111;-2.8517,4.6144,-.1493;-3.8488,3.4386,.7231;-1.0103,1.0772,1.5806;-1.6414,2.3538,2.616;-2.7544,1.3268,1.7035;-1.1859,.2672,-.4852;3.0925,1.5354,.2848;.4618,-.7446,1.6691;4.0262,-.4191,-.7062;3.8775,-2.8448,-1.2375;2.0045,-4.2081,-.3357;-2.0831,-2.4349,.0746;-.0035,-3.0615,3.7627;-4.005,-1.4399,1.3153;-1.9193,-2.0711,5.02;-3.9136,-1.2511,3.7894; oldchk=/home/valentin/Almacen/Insecticides/G3/Lambdacyhalothrin/gaussian/octano #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Lambdacyhalothrin/ CONF259 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1574 A 1388 A 1388 2024 1574 116 116 3448.2579474523 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0654485976 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.932759 0.000000 3.100371 2.173341 0.000000 3.050740 2.173137 2.171296 0.000000 4.471531 4.207738 4.339608 5.536508 0.000000 5.295762 6.287936 5.991080 7.231561 2.252383 0.000000 7.146295 3.492366 4.979378 5.582093 5.081205 7.273736 0.000000 7.841841 6.853405 7.143667 8.596829 3.399942 3.684919 5.901518 0.000000 4.648983 5.139828 5.906121 6.024444 3.075953 3.663138 6.529111 5.481246 0.000000 3.150980 4.214949 4.684651 4.731283 2.914147 3.765250 6.341786 6.014837 1.504009 0.000000 4.024741 5.228111 5.416761 5.951611 2.364021 2.380534 6.850412 5.060015 1.534922 1.547703 0.000000 5.516241 6.432859 7.223565 7.080164 4.527195 4.640153 7.877195 6.631569 1.518293 2.571440 2.571251 0.000000 5.613814 4.994982 6.149147 6.351982 3.067708 4.148402 5.566072 4.795526 1.516796 2.629984 2.654601 2.531387 0.000000 2.723990 2.743740 3.394157 3.462636 2.749313 4.324985 5.168424 5.993506 2.616840 1.475152 2.645249 3.873588 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2.852421 4.943399 2.433152 3.841633 5.063346 4.891977 4.974695 6.544708 4.314692 3.948444 4.194784 4.390826 2.500641 4.164984 1.397104 3.065017 0.000000 5.776166 4.174536 3.625557 5.592066 3.485204 5.005012 4.169014 4.480753 6.380704 5.833560 5.717037 7.888750 6.090652 4.883369 4.631729 4.780840 2.524357 4.386242 1.390760 3.525624 2.425932 0.000000 6.429491 3.185866 4.154293 5.248024 4.140572 6.275618 1.378502 5.061469 6.137051 5.830124 6.158677 7.593102 5.353602 4.661437 5.491257 4.862439 3.779540 4.207125 2.404413 4.365040 1.389357 2.792249 0.000000 6.336096 4.025785 3.639082 5.456076 4.605893 6.333654 3.637875 5.555572 7.266545 6.649297 6.781380 8.782374 6.864362 5.485574 5.840480 5.232381 3.800176 4.441660 2.402801 4.697352 2.787063 1.398123 2.407280 0.000000 6.644922 3.551684 3.912033 5.284321 4.876608 6.881053 2.360198 5.807494 7.168777 6.654172 6.978265 8.658887 6.559769 5.394626 6.207656 5.273950 4.295614 4.357443 2.782496 5.045051 2.419997 2.422737 1.397984 1.388785 0.000000 7.265535 3.821318 5.622990 5.924787 4.993422 7.136468 1.396969 5.782877 5.848097 5.912891 6.447668 7.063744 4.705484 4.930978 6.178479 5.518299 5.121380 5.096053 4.194966 5.356001 2.801069 5.022728 2.381984 4.785490 3.637133 0.000000 6.617496 3.325203 5.390958 5.221645 5.031745 7.167612 2.402657 6.466275 5.230578 5.221498 6.028296 6.319791 4.220209 4.255162 6.076838 4.874981 5.523557 4.561655 4.762044 5.936397 3.465214 5.640209 3.224915 5.485070 4.414832 1.391098 0.000000 8.337617 5.131257 6.836974 7.254047 5.458929 7.404893 2.406298 5.467046 6.240390 6.605136 6.911475 7.359707 4.890107 5.847235 6.560985 6.610350 5.468954 6.352860 4.734405 5.320848 3.390533 5.682379 3.234997 5.571297 4.500407 1.390441 2.427767 0.000000 7.181777 4.396435 6.467463 6.090752 5.522810 7.456338 3.673192 6.819525 5.001145 5.299060 6.092903 5.822804 3.871729 4.659527 6.358559 5.509204 6.202068 5.491069 5.713149 6.430102 4.454870 6.754936 4.473283 6.756184 5.742435 2.399928 1.394437 2.795119 0.000000 8.784718 5.876043 7.708642 7.895041 5.911867 7.682502 3.675816 5.884313 6.043685 6.659880 6.962900 6.931568 4.588306 6.140868 6.819519 7.083870 6.152853 7.043172 5.689670 5.868352 4.396814 6.789661 4.480468 6.825968 5.808274 2.399612 2.794711 1.394967 2.416359 0.000000 8.259019 5.572074 7.548588 7.389237 5.939924 7.705008 4.168445 6.549307 5.435705 6.047695 6.568082 6.156318 4.071591 5.610194 6.721056 6.596883 6.489439 6.672504 6.121544 6.397044 4.847912 7.263670 4.985261 7.341609 6.332941 2.771683 2.419197 2.419758 1.395423 1.395453 0.000000 2.868179 4.773007 5.065362 4.818801 3.890237 4.420605 7.248647 7.021986 2.206922 1.085155 2.189244 2.688216 3.525850 2.154676 3.466621 2.751726 5.291658 4.220422 5.844505 6.178201 5.897644 6.675644 6.762300 7.462182 7.506493 6.833766 6.023571 7.584891 6.044619 7.594123 6.868156 0.000000 4.289423 6.145393 6.126305 6.617076 3.274987 2.552881 7.924390 5.726685 2.224739 2.232973 1.082688 2.664116 3.524814 3.498905 2.115222 4.264117 4.503708 5.683764 5.611499 5.048300 6.002339 6.536969 7.198289 7.660607 7.956863 7.527955 7.077490 7.970621 7.082634 7.970059 7.537476 2.400887 0.000000 6.451797 7.255574 8.044354 8.060916 4.860194 4.662156 8.344904 6.422169 2.159551 3.455698 3.028464 1.094197 2.790162 4.739514 4.100383 5.924460 6.117211 7.232407 7.070860 6.143401 6.920346 8.304456 8.052784 9.271883 9.168366 7.472970 6.857845 7.577805 6.275894 7.050683 6.377205 3.682330 3.010053 0.000000 5.214927 6.803737 7.339750 7.142912 4.951580 4.779681 8.620002 7.286172 2.176278 2.699259 2.700313 1.092873 3.486174 4.126802 4.121426 5.063304 6.344116 6.493938 7.221276 6.753978 7.197164 8.286880 8.246002 9.219904 9.208277 7.906185 7.124608 8.304116 6.717610 7.951120 7.161551 2.410780 2.407809 1.772258 0.000000 5.893153 6.480671 7.526049 7.098391 5.214081 5.629663 7.890992 7.320569 2.153152 3.056544 3.472133 1.094719 2.777218 4.141002 4.761837 5.265672 6.596236 6.492193 7.239021 6.882231 6.874883 8.422117 7.790081 9.187164 8.912274 6.964827 6.068550 7.271730 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4.750547 5.043485 4.821035 6.026050 7.781208 4.319450 8.418304 8.564937 6.974715 4.961527 2.496385 4.298136 0.000000 8.854354 6.454004 8.430169 8.148622 6.594151 8.173548 5.252609 7.123135 5.646227 6.431151 6.920969 6.112147 4.308134 6.199645 7.214980 7.265804 7.244150 7.479810 7.029028 7.061016 5.813141 8.227426 6.043872 8.378047 7.402262 3.855853 3.400864 3.401338 2.153366 2.153238 1.084172 7.176960 7.810970 6.235344 7.144635 5.603553 4.327645 4.419868 3.512836 5.293182 8.314538 4.888332 9.162033 9.408027 7.796415 4.307213 4.308905 2.483063 2.482735 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8075,-1.5251,-1.0004;-.0642,-2.0471,-1.4522;1.3079,-3.1754,-.2;1.592,-3.1286,-2.3521;.9104,.8039,1.485;2.3907,1.9143,2.7691;-3.3094,-1.3204,-.3857;-1.1308,2.2073,3.814;1.8368,2.6793,-.7702;2.4337,1.3102,-.9471;2.6024,2.0499,.4019;2.5558,3.828,-1.4548;.3343,2.8753,-.7032;1.615,.0897,-1.0747;1.9846,1.6074,1.6665;2.0998,-1.1486,-1.1416;.2299,.2862,2.6517;1.2339,-2.367,-1.2873;-.689,-.8125,2.1617;-.5205,1.3731,3.305;-1.5962,-.5136,1.1422;-.6013,-2.0971,2.6874;-2.4095,-1.5214,.639;-1.4413,-3.0944,2.1829;-2.3415,-2.8159,1.1627;-3.3128,-.0801,-1.0284;-2.5034,.1041,-2.1447;-4.149,.9278,-.5611;-2.5297,1.333,-2.803;-4.1666,2.1537,-1.2265;-3.3563,2.3592,-2.3438;3.3708,1.2666,-1.4926;3.5898,2.4561,.5814;2.3754,4.7653,-.9197;3.6351,3.6628,-1.5017;2.1839,3.944,-2.4779;-.1931,2.0715,-.195;.1078,3.8061,-.1751;-.0675,2.9586,-1.7169;.5384,.1901,-1.1328;.96,-.0982,3.3666;-1.6473,.4895,.7414;.1128,-2.3221,3.4709;-1.3812,-4.1009,2.5809;-2.9856,-3.5853,.7534;-1.8687,-.705,-2.4836;-4.7644,.7489,.3129;-1.9032,1.4866,-3.6746;-4.8133,2.9473,-.869;-3.3712,3.3144,-2.8564; 0.1518939 0.1288655 0.1158937 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1388 RedAO= T EigKep= 1.27D-06 NBF= 1388 NBsUse= 1381 1.00D-06 EigRej= 9.95D-07 NBFU= 1381 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1559 1553 1559 1559 1559 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50676793891 -1928.55592642739 -0.049158488480 -1928.60516435190 -0.049237924514 -1928.60593942404 -0.000775072139 -1928.60602931313 -0.000089889084 -1928.60603558645 -0.000006273318 -1928.60603724197 -0.000001655527 -1928.60603736207 -0.000000120098 -1928.60603738498 -0.000000022907 -1928.60603738545 -0.000000000474 -1928.60603738551 -0.000000000063 -1928.60603738569 -0.000000000175 -1928.60603739 12 1.921222651328e+03 -1.142401907671e+04 4.125995055656e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4241725993 LenY= 4239246943 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. PT96190.900S 2023-05-23T02:59:06.000 -101.57219 -24.72740 -24.72218 -24.72125 -19.19178 -19.17121 -19.12985 -14.33196 -10.44328 -10.32195 -10.28986 -10.25597 -10.24790 -10.23890 -10.23140 -10.21267 -10.21079 -10.20518 -10.20450 -10.20368 -10.18414 -10.18271 -10.18177 -10.18168 -10.18115 -10.18045 -10.18031 -10.18014 -10.17773 -10.16244 -10.16128 -9.48672 -7.25070 -7.24191 -7.24153 -1.32642 -1.24189 -1.23589 -1.13055 -1.08602 -1.04120 -0.93057 -0.90921 -0.89047 -0.87807 -0.86259 -0.81466 -0.79514 -0.76923 -0.75789 -0.75326 -0.74722 -0.73623 -0.72503 -0.69644 -0.67633 -0.64730 -0.64048 -0.62243 -0.62128 -0.61183 -0.60709 -0.60566 -0.58968 -0.56091 -0.55766 -0.55042 -0.54736 -0.51739 -0.50881 -0.50473 -0.49475 -0.48796 -0.48583 -0.48220 -0.48009 -0.47734 -0.46748 -0.45919 -0.45264 -0.45170 -0.44839 -0.44529 -0.44172 -0.43849 -0.43072 -0.42777 -0.42334 -0.42180 -0.41543 -0.40790 -0.40148 -0.39493 -0.39391 -0.38834 -0.38463 -0.38226 -0.37831 -0.37368 -0.37210 -0.36686 -0.36104 -0.35567 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4.03362 4.04604 4.05135 4.06066 4.09735 4.10198 4.12355 4.13112 4.15128 4.15192 4.18269 4.18902 4.19883 4.20401 4.20762 4.21683 4.22658 4.22758 4.23588 4.23970 4.24377 4.25834 4.27081 4.28453 4.29351 4.30013 4.30662 4.31506 4.32758 4.32906 4.33296 4.34001 4.34739 4.35506 4.36045 4.36185 4.36718 4.36900 4.37848 4.38473 4.39023 4.39782 4.40615 4.41521 4.42964 4.43321 4.43689 4.44328 4.44995 4.45998 4.46071 4.47007 4.47568 4.48263 4.48464 4.48958 4.50069 4.50638 4.51392 4.52306 4.53110 4.54174 4.54858 4.55036 4.55498 4.57018 4.57479 4.58452 4.58611 4.59260 4.59859 4.60595 4.61308 4.61913 4.62412 4.63436 4.64349 4.64971 4.65497 4.66769 4.67581 4.69758 4.70439 4.71909 4.72983 4.73055 4.73546 4.74005 4.74868 4.75436 4.75978 4.76387 4.77289 4.77691 4.78846 4.80744 4.81393 4.81678 4.82544 4.83591 4.84159 4.84808 4.86813 4.87768 4.88176 4.92265 4.93568 4.94697 4.95154 4.96492 4.98179 5.00114 5.01115 5.02436 5.04437 5.05972 5.08261 5.09510 5.15367 5.17124 5.17757 5.18792 5.19295 5.20291 5.20517 5.22654 5.23851 5.25760 5.26593 5.28828 5.30994 5.33487 5.35603 5.36673 5.37286 5.39317 5.41408 5.42368 5.44697 5.50109 5.51590 5.53030 5.55033 5.55512 5.57561 5.58719 5.61715 5.62108 5.63628 5.64491 5.68032 5.69392 5.71997 5.74554 5.77073 5.77363 5.77709 5.80295 5.81270 5.82743 5.83549 5.86967 5.87651 5.89298 5.90509 5.91191 5.93105 5.94038 5.94648 5.95856 5.96578 5.97570 6.00089 6.00943 6.01905 6.02995 6.11479 6.14599 6.21006 6.27408 6.32696 6.34237 6.41211 6.42421 6.49341 6.50595 6.52152 6.54150 6.54431 6.56957 6.58559 6.59225 6.59448 6.60094 6.60641 6.62179 6.62758 6.66386 6.66549 6.68330 6.69825 6.72936 6.75460 6.75788 6.77440 6.80452 6.82648 6.84362 6.86047 6.87196 6.88962 6.92876 7.02599 7.04902 7.08987 7.10042 7.10707 7.11377 7.11652 7.12910 7.14075 7.15089 7.16940 7.17808 7.19889 7.20464 7.22438 7.22744 7.23532 7.24974 7.25588 7.27340 7.28305 7.28974 7.29307 7.30971 7.31650 7.31881 7.32342 7.32925 7.33396 7.33686 7.34961 7.35693 7.35988 7.37230 7.37828 7.38465 7.39549 7.41293 7.41401 7.43826 7.44877 7.45707 7.46325 7.47350 7.47419 7.47956 7.48636 7.49356 7.50998 7.52738 7.54021 7.55181 7.57337 7.59210 7.61307 7.61502 7.63106 7.63459 7.64320 7.65379 7.66489 7.67533 7.68246 7.68333 7.70295 7.70909 7.71615 7.71736 7.73818 7.81322 7.82942 7.86183 7.87044 7.89298 7.90509 7.91689 7.93025 7.94396 7.95444 7.95575 7.96547 7.97211 7.98140 7.99611 8.00885 8.01447 8.02430 8.04867 8.06752 8.07996 8.11029 8.11821 8.12775 8.13184 8.15361 8.18653 8.23372 8.24959 8.26404 8.27905 8.28628 8.29206 8.31912 8.32474 8.37852 8.39783 8.43216 8.45797 8.47399 8.51589 8.52936 8.56150 8.60976 8.61667 8.70819 8.72760 8.74760 8.89522 8.90981 9.03582 9.10145 9.16085 9.38393 9.39394 10.10331 10.20948 10.21345 10.89206 10.90163 11.19572 14.40526 14.44750 14.46525 14.52023 14.52562 14.55058 14.60578 14.64953 14.68675 14.81929 14.98534 15.03987 15.11045 15.13488 15.24090 19.28749 19.29221 19.32530 19.35955 19.36009 19.37202 19.37840 19.39040 19.41924 19.44655 19.46468 19.47952 19.63230 19.85042 19.88035 23.98022 24.12971 24.24878 24.33401 24.46103 24.47823 24.55493 24.60835 24.63969 24.76608 24.96534 24.97237 24.98728 24.99863 25.14439 25.25710 25.38947 25.39829 25.39962 25.41746 25.75440 25.80534 25.81084 26.16403 26.83666 28.39466 37.02226 50.26460 50.31828 50.49714 66.99372 67.03110 67.06145 216.12568 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.701410 -0.446700 -0.404810 -0.457206 -0.171187 -0.771380 -0.872069 -1.179108 0.409853 -0.147053 -0.351765 -0.202543 -0.660120 -0.326331 0.547039 0.175841 0.632115 1.497947 0.725402 0.652930 -0.495603 -0.526284 0.145048 -0.055758 -0.117428 0.317949 -0.051757 -0.057941 -0.088706 -0.092845 -0.368860 0.157291 0.163934 0.160121 0.160648 0.158598 0.259928 0.157315 0.186027 0.335997 0.179525 0.259328 0.163032 0.154761 0.155598 0.176152 0.160576 0.147048 0.154866 0.151997 -0.00000 0.6897 1.2234 -5.0559 5.2474 -188.7699 -185.7080 -201.7514 4.9714 -2.1390 -34.7966 3.3065 6.3684 -9.6750 4.9714 -2.1390 -34.7966 54.5397 -49.6088 -112.3129 -9.2052 22.7476 -26.7132 26.7331 -91.3214 -47.8302 -5.1708 -6339.5676 -4640.8393 -4177.5255 -123.4058 -181.5426 59.8397 -207.0285 65.1700 -319.5985 -1780.0525 -1914.3484 -1582.9284 -101.7531 21.1379 -16.7043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 VALENTIN 2023-05-23T00:00:00.000 0 Single Point Lambdacyhalothrin/ CONF259 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.6060374 RMSD=3.205e-09 Dipole=-2.0276266,-0.0003781,-0.3883255 Quadrupole=12.4172166,-2.301615,-10.1156016,-16.9576638,-15.5327957,-8.1139112 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -0.4539915606 1.7501767693 -3.7883829751 0 -0.6425338596 -1.6152490887 -1.7623134586 0 0.927148647 -0.9402266648 -3.1053893426 0 -1.0898028374 -1.2328452499 -3.8542603579 0 1.0107721543 1.5712557824 0.4326413211 0 1.7744495847 3.6828039887 0.6098095693 0 0.1062838035 -3.3756909307 1.1594557514 0 2.6674761281 1.4464039389 3.3990114777 0 -1.7895587391 2.8402386541 0.5291468773 0 -1.4488476506 2.4257833174 -0.8759106497 0 -0.4745110661 3.334941661 -0.0888374135 0 -2.8597458081 3.9061916327 0.6829545276 0 -1.7864651572 1.8342744207 1.664354551 0 -1.1045761966 1.0385401257 -1.2407498441 0 0.8695924218 2.915185663 0.3514930652 0 -0.7094501467 0.6451510665 -2.4499416022 0 2.2926417817 1.034213936 0.8334145653 0 -0.382419214 -0.7812588118 -2.7876331609 0 2.2561360292 -0.4462074031 0.519241982 0 2.5005436203 1.2810630476 2.2711070623 0 1.2071481253 -1.2092122155 1.0382297505 0 3.2220072405 -1.0211797241 -0.299728387 0 1.1236401057 -2.5580753528 0.7158810811 0 3.1335435071 -2.3843469707 -0.5975504156 0 2.0914614717 -3.154425606 -0.0977817229 0 -0.9524408224 -2.7925768915 1.8598856531 0 -2.0643798129 -2.3456688342 1.1534738995 0 -0.8868863349 -2.7047027485 3.2459976823 0 -3.1331957049 -1.7906048491 1.8563184534 0 -1.961107446 -2.1465872397 3.9391712284 0 -3.0819445952 -1.6863977657 3.24690063 0 -1.947418958 2.974955417 -1.6679955304 0 -0.4685574803 4.3735095621 -0.3947032714 0 -2.7110040234 4.4662690371 1.611100876 0 -2.8516861972 4.6144219012 -0.1493412645 0 -3.8487735232 3.4386250815 0.7231411584 0 -1.0103491722 1.0772064743 1.580619716 0 -1.6413758115 2.3538229847 2.615996491 0 -2.7544235224 1.3267558667 1.7035044601 0 -1.1859315137 0.2672238572 -0.4852003241 0 3.0924595311 1.5354232202 0.284800637 0 0.461763285 -0.7446469636 1.6691072686 0 4.026186058 -0.4191242704 -0.7062291394 0 3.8775460747 -2.8447699693 -1.2374659398 0 2.0045024432 -4.2080950444 -0.3356941923 0 -2.0831277226 -2.434903398 0.0745761492 0 -0.0035348365 -3.0615035652 3.7626717966 0 -4.0049863617 -1.4399340891 1.3152495787 0 -1.9192877412 -2.0711174541 5.0200356386 0 -3.9135676656 -1.2510930597 3.7894332687