Gaussian 16 GINC-CIBELES2-303 VALENTIN Optimization Deltamethrin-trans/ CONF6 octanol EM64L-G16RevC.01 10-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 126 126 782 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Br2NO3)] C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 486.0482999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3195,1.5013,-1.4514;-4.1873,.5298,1.4273;3.132,1.3069,.8065;2.3149,1.0501,-1.2563;2.0985,-3.6007,.6549;5.4849,2.0802,-1.5434;.0939,3.001,-.1612;-.4113,1.5913,-.1501;.9162,1.9038,.4978;.5197,3.6043,-1.4761;-.5305,3.9991,.784;-1.537,1.1795,.7135;2.1477,1.3816,-.112;-2.7952,1.0921,.301;4.3672,.7486,.4131;4.3031,-.7396,.1183;4.9551,1.4999,-.7058;3.217,-1.4864,.5464;5.3638,-1.3644,-.5292;3.1678,-2.8455,.2641;5.319,-2.7296,-.7624;4.214,-3.4783,-.3854;.8317,-3.1652,.3675;.5306,-2.4549,-.7897;-.1686,-3.5081,1.2664;-.7859,-2.0928,-1.0379;-1.4808,-3.1436,1.0006;-1.7962,-2.4325,-.1488;-.3442,1.0747,-1.1036;.9293,1.9345,1.5818;1.3468,4.3036,-1.3373;-.3162,4.1634,-1.9019;.822,2.8626,-2.2123;-1.4627,4.3838,.3654;.1387,4.8473,.9378;-.756,3.5735,1.7618;-1.3216,.9366,1.7489;5.0274,.9137,1.2702;2.3997,-1.0351,1.0947;6.2273,-.7984,-.8563;6.1456,-3.2136,-1.2653;4.1635,-4.5391,-.5945;1.3022,-2.19,-1.5015;.0792,-4.0603,2.1645;-1.0184,-1.5489,-1.9444;-2.2587,-3.4141,1.7028;-2.8205,-2.1516,-.3528; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5086261/Gau-26030.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5086261/" chk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/octanol/ #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 Deltamethrin-trans/ CONF6 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 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.8744 1.8769 1.3483 1.4114 1.203 1.3661 1.3701 1.1485 1.4976 1.5214 1.5081 1.5098 1.5099 1.4774 1.0864 1.4701 1.0845 1.092 1.092 1.0878 1.0919 1.0912 1.09 1.327 1.0851 1.5185 1.4704 1.0945 1.3859 1.3909 1.389 1.0827 1.3857 1.0831 1.3845 1.387 1.0818 1.0823 1.3908 1.3879 1.3878 1.0827 1.3876 1.0829 1.388 1.0824 1.3879 1.0823 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.0886 119.2101 118.5696 118.5689 120.9017 115.415 113.465 121.5823 114.8487 118.4729 114.8738 115.3167 121.9599 114.7737 119.0131 116.4469 114.4931 111.0542 109.1897 113.3164 107.5468 108.1835 107.3281 110.2397 110.3938 112.8941 107.6839 107.7489 107.693 123.9925 117.9666 118.0406 122.0943 110.4009 127.5046 114.7715 122.7836 122.4418 113.8821 111.0957 104.4756 111.7094 108.9879 106.1175 120.08 119.8991 119.9574 119.4898 121.5633 118.9464 119.7546 120.9181 119.3273 120.6983 118.2249 121.0523 120.7862 119.6227 119.5752 118.8661 120.2218 120.9119 122.4793 116.8751 120.603 119.1691 121.1782 119.6497 119.5101 119.8777 120.6115 120.8013 118.988 120.2071 120.5406 119.3213 120.137 119.3743 120.3275 120.2969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 4 4 -1 -2 183.9586 estimate D2E/DX2|estimate D2E/DX2 179.667 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -3.6636 176.235 -68.2145 58.9716 172.9819 49.7642 -132.0184 33.6476 -148.714 -141.5468 5.3705 2.8194 149.7366 -0.2631 145.4389 -143.2197 2.4823 -146.7726 94.8008 -24.7647 -76.4867 165.0867 45.5213 67.1308 -51.2958 -170.8612 -81.698 159.4542 38.8592 -149.8998 91.2524 -29.3426 64.3988 -54.449 -175.0439 135.7411 -7.9044 -6.2252 -149.8707 97.0533 -82.7591 168.4755 -11.3368 -49.7209 130.4667 133.2738 -46.8344 -156.838 23.0538 -12.5158 167.376 -0.6199 178.7125 179.1923 -1.4753 -15.6991 167.1992 -142.5664 40.332 100.4978 -76.6039 179.6777 -0.0847 -3.2224 177.0153 178.1466 -1.9197 1.0414 -179.025 -178.9036 2.9298 0.8651 -177.3016 1.5075 -179.9443 -178.4272 0.121 -178.6268 1.4985 -0.416 179.7094 -1.814 178.0597 179.6372 -0.4891 177.4655 -1.9085 -0.087 -179.4609 -177.3205 2.3909 0.3649 -179.9237 -0.0757 -179.3798 179.308 0.0039 -0.4847 179.8928 179.8061 0.1836 -0.042 -179.6312 179.2536 -0.3356 0.3245 179.9138 179.9439 -0.4668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 814 A 782 A 1276 814 3680.3735116074 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 782 RedAO= T EigKep= 1.14D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 9.08D-07 NBFU= 780 Berny optimization. local minimum Step number 57 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00135 0.00227 0.00487 0.00588 0.00787 0.01535 0.01811 0.01908 0.01965 0.02067 0.02138 0.02208 0.02224 0.02231 0.02238 0.02241 0.02249 0.02251 0.02260 0.02267 0.02272 0.02274 0.02284 0.02311 0.02405 0.02415 0.02476 0.02785 0.03135 0.03163 0.03886 0.04056 0.04477 0.04874 0.05540 0.05581 0.05884 0.05948 0.06163 0.07055 0.07544 0.08088 0.08519 0.09423 0.10487 0.11045 0.12599 0.13455 0.15500 0.15617 0.15699 0.15896 0.15916 0.15972 0.15998 0.16004 0.16011 0.16026 0.16033 0.16055 0.16058 0.16117 0.16191 0.16298 0.16341 0.18214 0.19109 0.19632 0.20653 0.21547 0.21874 0.22035 0.22137 0.22464 0.22875 0.23400 0.23600 0.24071 0.24285 0.24917 0.25280 0.25553 0.25837 0.26460 0.27284 0.27910 0.30492 0.31403 0.31611 0.32932 0.34356 0.34486 0.34563 0.34622 0.34661 0.34770 0.34811 0.35001 0.35171 0.35215 0.35397 0.35417 0.35522 0.35647 0.35660 0.35702 0.35724 0.35738 0.35772 0.35844 0.35921 0.36108 0.37435 0.40671 0.42024 0.43098 0.43435 0.43935 0.45122 0.47128 0.47583 0.47729 0.47839 0.47932 0.48318 0.49057 0.50771 0.51903 0.53047 0.62695 0.65391 1.04116 1.35796 2.77996 -7.77096385e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.61356 3.61906 2.58961 2.71971 2.28461 2.61887 2.62630 2.17639 2.86280 2.90020 2.86302 2.86542 2.88224 2.78842 2.04813 2.78318 2.04610 2.06884 2.06810 2.05976 2.06877 2.06760 2.06253 2.51616 2.05074 2.88568 2.78330 2.06662 2.62911 2.63953 2.63085 2.04458 2.63310 2.04848 2.62615 2.63407 2.04840 2.04726 2.63682 2.63208 2.63338 2.04628 2.63456 2.04827 2.63476 2.04792 2.63595 2.04942 2.04665 2.06386 2.07256 2.05302 2.08647 2.09543 2.02181 1.98449 2.12716 1.99321 2.07015 1.99340 2.02246 2.11387 2.01050 2.07702 2.04668 1.99369 1.92626 1.90769 1.96604 1.88370 1.89044 1.88755 1.91838 1.91927 1.96796 1.88423 1.88623 1.88549 2.19674 2.04793 2.03848 2.13632 1.91909 2.22774 2.00111 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0.00003 0.00003 0.00001 0.00004 -0.00001 0.00002 -0.00029 -0.00029 -0.00028 -0.00029 -0.00029 -0.00030 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00001 0.00001 -0.00006 -0.00004 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 3.61357 3.61906 2.58961 2.71971 2.28461 2.61889 2.62630 2.17639 2.86280 2.90020 2.86302 2.86542 2.88223 2.78842 2.04813 2.78319 2.04610 2.06884 2.06810 2.05976 2.06877 2.06760 2.06253 2.51615 2.05074 2.88569 2.78330 2.06662 2.62911 2.63954 2.63085 2.04458 2.63310 2.04847 2.62614 2.63407 2.04840 2.04726 2.63682 2.63209 2.63338 2.04628 2.63455 2.04827 2.63475 2.04792 2.63595 2.04942 2.04665 2.06386 2.07254 2.05302 2.08647 2.09543 2.02181 1.98449 2.12716 1.99320 2.07016 1.99340 2.02246 2.11387 2.01051 2.07701 2.04669 1.99368 1.92626 1.90769 1.96604 1.88370 1.89044 1.88755 1.91838 1.91927 1.96796 1.88423 1.88623 1.88549 2.19674 2.04793 2.03848 2.13632 1.91910 2.22774 2.00110 2.15943 2.12262 1.98100 1.93691 1.79913 1.97547 1.90383 1.85419 2.08144 2.10461 2.09602 2.08321 2.11946 2.08019 2.08909 2.10466 2.08942 2.10139 2.06391 2.11727 2.10659 2.08832 2.08803 2.07322 2.08724 2.12264 2.13419 2.03600 2.11182 2.07711 2.10313 2.10294 2.08230 2.08151 2.11938 2.10672 2.07888 2.09758 2.10174 2.08470 2.09672 2.08666 2.09903 2.09749 3.20118 3.15845 -0.07000 3.07980 -1.17075 1.07715 3.05570 0.90572 -2.27332 0.57440 -2.61873 -2.48157 0.09212 0.04760 2.62129 0.01671 2.53802 -2.47533 0.04598 -2.65296 1.56113 -0.53758 -1.43853 2.77556 0.67685 1.06642 -1.00268 -3.10139 -1.45365 2.75747 0.65207 -2.65207 1.55906 -0.54634 1.09812 -0.97394 -3.07934 2.38173 -0.13945 -0.10057 -2.62175 2.09455 -1.03697 -2.94200 0.20967 -0.47034 2.68133 2.21388 -0.91896 -2.85204 0.29831 -0.31293 2.83741 -0.01375 3.13641 3.11781 -0.01521 -0.32422 2.86822 -2.55226 0.64018 1.67080 -1.41995 -3.13038 0.03864 -0.03938 3.12963 3.09601 -0.05152 0.00570 3.14135 -3.13481 0.04539 -0.02002 -3.12300 0.02321 3.14122 -3.11250 0.00551 -3.12067 0.03479 -0.01688 3.13858 -0.01767 3.10976 -3.13569 -0.00825 3.08885 -0.05489 0.00099 3.14044 -3.08787 0.05148 0.00289 -3.14095 -0.00319 3.14152 3.14055 0.00207 -0.00464 -3.13932 3.13925 0.00457 0.00146 3.14027 3.13991 -0.00447 0.00250 -3.13631 3.13712 -0.00169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000930 0.000221 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.469414e-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 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.9122 1.9151 1.3704 1.4392 1.209 1.3858 1.3898 1.1517 1.5149 1.5347 1.515 1.5163 1.5252 1.4756 1.0838 1.4728 1.0827 1.0948 1.0944 1.09 1.0947 1.0941 1.0914 1.3315 1.0852 1.527 1.4729 1.0936 1.3913 1.3968 1.3922 1.0819 1.3934 1.084 1.3897 1.3939 1.084 1.0834 1.3953 1.3928 1.3935 1.0828 1.3941 1.0839 1.3943 1.0837 1.3949 1.0845 1.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.2505 118.749 117.6293 119.5462 120.0595 115.8414 113.7027 121.8775 114.2025 118.6108 114.2133 115.8783 121.1156 115.1933 119.0042 117.2663 114.2301 110.3665 109.3024 112.6459 107.9283 108.3145 108.1488 109.9152 109.9661 112.7559 107.9585 108.073 108.0304 125.8638 117.3377 116.7962 122.4021 109.9558 127.6402 114.6552 123.7263 121.6169 113.5036 110.977 103.0823 113.1857 109.0814 106.2372 119.2585 120.5836 120.0936 119.3591 121.4357 119.1868 119.6959 120.5875 119.7158 120.4032 118.2513 121.3098 120.6985 119.6522 119.6356 118.7871 119.5897 121.6183 122.2782 116.6555 120.9991 119.0096 120.5001 120.4902 119.3067 119.2621 121.4311 120.7063 119.1113 120.1822 120.4208 119.4445 120.1335 119.5569 120.2653 120.1776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 4 -1 183.415 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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-82.4193 159.0303 38.7832 61.1033 -57.4471 -177.6942 -83.2841 157.9957 37.3651 -151.9489 89.3309 -31.2997 62.9213 -55.799 -176.4296 136.4633 -7.9906 -5.7613 -150.2153 120.0119 -59.4122 -168.5611 12.0148 -26.9461 153.6298 126.8439 -52.6546 -163.4121 17.0894 -17.9314 162.5701 -0.7887 179.7009 178.6382 -0.8723 -18.56 164.3538 -146.2178 36.696 95.7462 -81.34 -179.3565 2.2133 -2.2557 179.3141 177.3881 -2.9513 0.3261 179.9868 -179.6128 2.6 -1.147 -178.9342 1.3298 179.9789 -178.3338 0.3152 -178.8003 1.9939 -0.9669 179.8273 -1.0124 178.1765 -179.6617 -0.4727 176.975 -3.1479 0.0564 179.9335 -176.9186 2.952 0.1665 -179.9629 -0.183 179.9963 179.9399 0.1192 -0.2664 -179.8702 179.866 0.2622 0.0847 179.9255 179.9035 -0.2557 0.1427 -179.6982 179.7437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0611758575 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 0 486.0482999999997 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4.607447 5.861199 6.363719 3.786780 4.640616 3.996730 6.060801 5.391294 6.780656 4.347527 6.213544 4.230082 6.144237 5.229182 2.396214 1.387800 2.773826 0.000000 5.564918 4.582690 6.412619 6.089962 3.624911 9.070874 6.448694 4.988659 5.610187 7.461200 7.208924 4.332951 5.906044 4.489794 7.049295 6.325413 8.117516 5.002162 7.235571 4.715970 7.036805 5.870552 2.397658 2.779450 1.387558 2.396348 0.000000 4.415004 4.120289 6.259525 5.500508 4.144768 8.678888 5.752868 4.255382 5.155393 6.600553 6.621017 3.722496 5.486605 3.690963 6.958538 6.335448 7.832826 5.148769 7.249132 4.998166 7.147750 6.105033 2.776494 2.413550 2.410108 1.387990 1.387867 0.000000 3.025800 4.633796 3.973113 2.663527 5.560421 5.931454 2.188749 1.086442 2.200049 2.698804 3.485667 2.176164 2.699427 2.825030 4.960147 5.136297 5.331148 4.686505 6.233771 5.438052 6.830876 6.482494 4.639350 3.649914 5.162384 3.198901 4.849093 3.914146 0.000000 5.238256 5.308112 2.417999 3.279720 5.732727 5.526437 2.207551 2.216860 1.084466 3.508065 2.651439 2.721470 2.158531 4.027591 3.819841 4.546994 4.650693 4.243580 5.916389 5.440138 6.820437 6.630058 5.243128 5.004916 5.561170 5.101358 5.650916 5.430748 3.093825 0.000000 5.444220 7.246437 4.094264 3.395391 8.186016 4.702053 2.156349 3.443411 3.051591 1.091976 2.849060 4.720418 3.268159 5.491249 4.982408 6.024271 4.612954 6.369412 6.993948 7.549137 8.097798 8.347734 7.678145 6.829520 8.372478 6.749219 8.301880 7.527625 3.652296 3.782607 0.000000 4.038441 6.266746 5.233048 4.126940 8.523388 6.174164 2.132925 3.113438 3.518987 1.092025 2.699496 4.151449 4.124679 4.520068 6.241286 7.032623 6.025896 7.099083 8.043805 8.121181 8.975903 9.012074 7.757275 6.764239 8.301304 6.333006 7.948101 6.983473 3.190250 4.319166 1.761803 0.000000 4.425327 6.616746 4.107241 2.535331 7.185004 4.775178 2.180898 2.718416 2.876247 1.087846 3.478300 4.118008 2.891751 4.747125 4.891834 5.524997 4.605377 5.679795 6.428752 6.649653 7.321109 7.419625 6.556658 5.512191 7.325904 5.340498 7.190251 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0.1876683 0.0850782 0.0672234 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= 786 781 781 781 786 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 782 RedAO= T EigKep= 1.21D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 9.23D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 784 784 784 787 MxSgAt= 47 MxSgA2= 47. 1 -3.91133103e-01 4.15780075e-01 -1.75437427e+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 35 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003573425 0.003350984 -0.015088196 -0.010200417 -0.004552313 0.010235098 -0.000993484 0.004661709 0.015871086 -0.000467608 -0.003314898 -0.013392183 0.001474550 -0.010907733 0.006327657 0.003482958 0.004552791 -0.005253449 -0.001380478 0.007239515 -0.002402050 -0.004413219 -0.006184568 -0.002881766 0.005666201 -0.003025058 0.005993248 0.000623862 0.001223566 -0.004033859 -0.001119078 0.002540847 0.002757729 0.003254874 -0.001274048 0.002887334 -0.011141979 0.003898876 0.001506526 0.007245522 -0.000272936 0.002899269 0.011971221 -0.001912251 -0.002177576 0.000584324 -0.001079213 0.001257111 0.000105977 -0.001709915 0.002994970 -0.003202792 0.002306944 0.003725577 0.004493774 0.002142052 -0.001748617 0.006313946 0.003920383 -0.002978667 0.003675073 -0.002303738 -0.002434248 0.001144646 -0.004950387 -0.000715238 -0.006921344 0.003101217 -0.000640571 0.002650171 0.001203234 -0.004761381 -0.000307532 -0.002842366 0.004395705 -0.001095803 0.002252365 -0.004038636 -0.003593387 -0.001053782 0.003238536 -0.004804420 0.001382259 -0.001330605 0.000311236 0.000372066 0.000534528 0.001292375 -0.000597570 -0.000907518 0.001477360 0.001058350 0.000826152 -0.001579497 0.000889867 -0.000293015 0.001330742 -0.002070757 0.000274473 -0.001628235 0.000439693 -0.001053060 0.001635553 0.001517941 -0.000054129 -0.000435794 -0.001044497 0.000873747 -0.000666747 -0.000229068 0.000172453 -0.000905411 0.000405745 0.000327289 -0.000318688 0.000512750 -0.001397455 0.000185541 0.001085382 -0.000246764 0.001197060 -0.000706361 -0.000801119 -0.001391438 -0.000819592 0.000334801 0.001227378 -0.000241274 0.001030018 0.001628447 -0.000351000 0.000248219 -0.000393278 0.001034708 -0.001041034 -0.001214875 -0.000331322 0.001062874 -0.001223860 0.000681402 -0.000103265 0.015871086 0.003957504 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6278.81213771247 -6278.81213972576 -0.000002013292 -6278.81213972251 0.000000003258 -6278.81213974522 -0.000000022710 -6278.81213974641 -0.000000001195 -6278.81213974676 -0.000000000349 -6278.81213974664 0.000000000116 -6278.81213974703 -0.000000000389 -6278.81213974673 0.000000000306 -6278.81213975 9 6.267805095576e+03 -2.226593665314e+04 6.054399465827e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1026664S 2023-05-11T09:57:59.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.005420 0.028186 0.155695 -0.211314 -0.004248 -0.383534 0.660335 0.436319 -0.692764 -0.575660 -0.530266 -0.172663 -0.598298 -0.412788 0.455920 0.794012 -0.022316 0.849616 -0.768365 -0.889868 -0.367149 -0.195597 -0.739235 0.150083 -0.153422 0.132028 -0.279878 0.009297 0.200806 0.206100 0.164448 0.164397 0.165668 0.167889 0.166932 0.155780 0.184591 0.260571 0.182296 0.166605 0.166836 0.161939 0.183711 0.157261 0.160340 0.161876 0.153249 -0.00000 -482.84765 -482.84591 -62.50037 -62.49861 -56.32085 -56.31914 -56.31681 -56.31666 -56.31500 -56.31492 -19.19468 -19.17117 -19.13394 -14.33413 -10.32508 -10.29511 -10.27781 -10.24684 -10.24266 -10.23415 -10.21196 -10.21052 -10.20507 -10.20306 -10.20176 -10.18733 -10.18704 -10.18469 -10.18278 -10.17952 -10.17901 -10.17756 -10.17693 -10.17271 -10.16374 -10.16001 -8.71004 -8.70824 -6.54178 -6.54012 -6.52837 -6.52802 -6.52640 -6.52625 -2.65264 -2.65094 -2.64882 -2.64858 -2.64700 -2.64691 -2.63793 -2.63793 -2.63601 -2.63600 -1.13345 -1.08839 -1.04860 -0.93477 -0.90276 -0.88103 -0.86671 -0.86067 -0.81624 -0.79000 -0.77194 -0.76522 -0.75849 -0.75479 -0.74032 -0.72895 -0.69557 -0.67693 -0.64579 -0.62679 -0.61596 -0.60968 -0.59547 -0.57929 -0.56084 -0.55983 -0.52413 -0.51833 -0.51419 -0.49903 -0.49449 -0.48931 -0.48282 -0.48187 -0.47785 -0.46642 -0.45362 -0.44701 -0.44135 -0.43864 -0.43023 -0.42956 -0.41787 -0.41242 -0.40689 -0.40426 -0.39846 -0.39339 -0.38631 -0.38495 -0.38303 -0.37848 -0.37500 -0.37122 -0.36656 -0.36188 -0.35686 -0.35310 -0.34828 -0.34005 -0.33577 -0.32256 -0.31900 -0.30823 -0.30756 -0.29668 -0.29045 -0.27159 -0.26320 -0.26193 -0.24739 -0.23340 -0.05207 -0.03718 -0.03251 -0.02739 -0.01982 -0.01656 -0.01240 -0.00872 -0.00705 0.00154 0.00679 0.01314 0.01481 0.01673 0.02513 0.02578 0.03290 0.03599 0.03819 0.04226 0.04334 0.04728 0.05200 0.05236 0.05590 0.06155 0.06445 0.06519 0.06851 0.06968 0.07225 0.07703 0.08018 0.08276 0.08672 0.08973 0.09228 0.09440 0.09670 0.09878 0.10297 0.10578 0.10732 0.10898 0.10939 0.11142 0.12001 0.12213 0.12532 0.12694 0.12860 0.13020 0.13254 0.13725 0.13894 0.13984 0.14199 0.14477 0.14587 0.15199 0.15311 0.15610 0.15825 0.15940 0.16226 0.16499 0.16900 0.17099 0.17206 0.17630 0.17746 0.18281 0.18415 0.18735 0.18914 0.19045 0.19285 0.19406 0.19853 0.20227 0.20253 0.20699 0.20781 0.21057 0.21213 0.21426 0.21595 0.21824 0.22236 0.22409 0.22722 0.23042 0.23129 0.23196 0.23447 0.23629 0.23841 0.24287 0.24501 0.24613 0.24648 0.24854 0.25127 0.25331 0.25660 0.25845 0.26127 0.26263 0.26454 0.26763 0.27008 0.27117 0.27247 0.27464 0.27723 0.27809 0.28044 0.28442 0.28691 0.28998 0.29135 0.29184 0.29532 0.29670 0.30372 0.30641 0.30739 0.31271 0.31544 0.31855 0.32046 0.32332 0.32658 0.32957 0.33465 0.33743 0.33948 0.34576 0.34933 0.35421 0.35598 0.35820 0.35984 0.36287 0.36503 0.37056 0.37365 0.37893 0.38296 0.38666 0.39468 0.39791 0.40473 0.40719 0.41203 0.41707 0.41770 0.42146 0.42553 0.43613 0.43854 0.44133 0.45101 0.46301 0.46603 0.47007 0.47572 0.47749 0.48202 0.48793 0.49009 0.50012 0.51018 0.51876 0.52272 0.52426 0.53722 0.54044 0.54384 0.54836 0.55656 0.56157 0.56448 0.57027 0.57321 0.57406 0.57755 0.58362 0.58736 0.58934 0.59087 0.59128 0.59657 0.60297 0.60872 0.61117 0.61406 0.61729 0.62145 0.62719 0.63023 0.63610 0.64442 0.64941 0.65174 0.65409 0.66257 0.66533 0.66712 0.67285 0.67530 0.67850 0.68395 0.68769 0.69157 0.69546 0.69693 0.69928 0.70371 0.70688 0.71009 0.71250 0.71473 0.72060 0.72471 0.73197 0.73781 0.73983 0.74291 0.74313 0.74623 0.75289 0.76082 0.76296 0.76751 0.76946 0.77379 0.77551 0.77821 0.78271 0.79302 0.79549 0.79886 0.80020 0.80346 0.80738 0.81169 0.81518 0.82372 0.82663 0.82999 0.84161 0.84420 0.84699 0.85418 0.85752 0.86090 0.86527 0.87510 0.88195 0.88661 0.89710 0.90157 0.91518 0.92191 0.92521 0.93013 0.93428 0.93697 0.94050 0.94847 0.95246 0.95780 0.96200 0.96810 0.97229 0.97524 0.98092 0.98823 0.99367 1.00871 1.02104 1.02308 1.02994 1.03681 1.04610 1.05177 1.05601 1.06188 1.06637 1.07496 1.08074 1.08837 1.09609 1.10122 1.10163 1.11186 1.11780 1.12328 1.13423 1.13983 1.15027 1.16045 1.16877 1.17523 1.19155 1.19557 1.20406 1.20988 1.21577 1.23727 1.26470 1.28193 1.29304 1.29629 1.31072 1.31463 1.32575 1.32977 1.33914 1.34616 1.35805 1.36772 1.38196 1.39059 1.40254 1.41527 1.42373 1.43765 1.44103 1.45945 1.46093 1.46820 1.47394 1.47508 1.49104 1.50192 1.50997 1.51576 1.52370 1.52531 1.53107 1.53719 1.54606 1.55381 1.55785 1.56652 1.56930 1.57999 1.58281 1.58855 1.59103 1.59825 1.59924 1.60881 1.61401 1.62665 1.63815 1.65097 1.65890 1.66402 1.66698 1.67146 1.67755 1.68061 1.68673 1.69119 1.69951 1.70916 1.71648 1.71952 1.72433 1.73517 1.74006 1.74515 1.75652 1.76416 1.76662 1.76989 1.78661 1.78907 1.80053 1.80425 1.81377 1.82264 1.82985 1.84156 1.84946 1.85503 1.86740 1.87673 1.88171 1.89636 1.90327 1.90685 1.91430 1.91524 1.93244 1.93460 1.94027 1.94487 1.95496 1.95799 1.96160 1.96549 1.98438 1.98766 1.99219 2.00193 2.00529 2.00896 2.01486 2.02005 2.03082 2.03485 2.03829 2.04385 2.05115 2.06020 2.07008 2.07906 2.08062 2.08460 2.08869 2.09678 2.10058 2.10579 2.11637 2.12045 2.13523 2.13731 2.14616 2.16916 2.17552 2.18099 2.18929 2.20680 2.21934 2.23208 2.24207 2.25622 2.27652 2.28634 2.29618 2.34143 2.34313 2.34492 2.35698 2.36170 2.38087 2.40440 2.41323 2.42094 2.42445 2.44887 2.46251 2.46878 2.48220 2.49103 2.49734 2.50615 2.50993 2.51700 2.52782 2.54012 2.55355 2.56679 2.57250 2.59215 2.62413 2.63130 2.63825 2.64821 2.65969 2.66372 2.67275 2.67608 2.69247 2.70321 2.70929 2.71880 2.72679 2.73479 2.73993 2.74547 2.75045 2.75921 2.76647 2.77523 2.77960 2.78196 2.78557 2.78756 2.79783 2.80170 2.81163 2.81431 2.82268 2.82470 2.83436 2.84917 2.85520 2.85914 2.87146 2.88012 2.88152 2.89107 2.90264 2.91641 2.92657 2.93426 2.94388 2.94833 2.95377 2.95824 2.98081 2.98370 2.99325 3.00831 3.01840 3.02393 3.04889 3.06545 3.07204 3.08505 3.09084 3.10252 3.10779 3.12091 3.12698 3.13338 3.14780 3.16612 3.17857 3.18639 3.20190 3.20691 3.21928 3.22209 3.25632 3.27015 3.28986 3.33318 3.35643 3.36845 3.37524 3.38738 3.40230 3.41551 3.45926 3.47650 3.52872 3.54839 3.56215 3.58204 3.61513 3.62779 3.64493 3.65175 3.67260 3.70170 3.71512 3.73757 3.76599 3.79906 3.82444 3.83787 3.84534 3.85348 3.93518 3.99130 4.00254 4.01248 4.02506 4.04004 4.08425 4.10727 4.13518 4.13800 4.14120 4.16292 4.16560 4.17671 4.17965 4.18798 4.20257 4.21119 4.22689 4.24812 4.26251 4.26826 4.31443 4.32280 4.40949 4.52860 4.54974 4.55775 4.58063 4.62905 4.84563 4.85072 5.10041 5.15733 5.16355 5.30834 5.40846 5.44381 5.66107 5.87320 5.89243 6.77859 6.80884 7.58598 7.59845 7.60132 7.64994 7.73040 7.73529 23.55687 23.59028 23.62765 23.76347 23.79733 23.86750 23.88150 23.94467 23.96462 23.96620 23.97314 23.98505 23.99474 24.01454 24.07514 24.07791 24.09309 24.10353 24.18501 24.19739 24.20566 24.33008 35.87341 48.02969 48.05704 49.93401 49.98538 50.02594 289.77962 289.79430 289.79691 289.85335 289.94407 289.954041020 .846461020 .88095 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.004264 0.024443 0.134009 -0.218435 -0.019818 -0.366080 0.487041 0.413645 -0.577016 -0.552948 -0.506997 -0.444103 -0.610515 -0.052302 0.423808 0.901126 -0.046017 0.777618 -0.687572 -0.934288 -0.401584 -0.205719 -0.700476 0.207874 -0.208044 0.219734 -0.389225 0.025763 0.186772 0.207579 0.163726 0.163810 0.160615 0.165407 0.168598 0.151473 0.186180 0.262283 0.179825 0.169366 0.169516 0.164386 0.185004 0.159354 0.156805 0.163112 0.146530 -0.00000 -3.47449828e-01 7.07798091e-02 -1.82303434e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8831 0.1799 -4.6337 4.7205 -193.9971 -199.3082 -184.7207 18.1443 -6.5915 10.7518 -1.3218 -6.6328 7.9546 18.1443 -6.5915 10.7518 -164.9657 11.1603 10.5615 -175.2960 108.0033 -26.1628 -91.8001 5.1440 -36.6051 60.1107 -11223.7418 -6079.8854 -1252.8777 441.2106 -65.6247 276.5761 -17.8054 -99.4940 -43.3161 -3224.1448 -2094.1450 -1190.1666 248.3516 -54.6366 5.8227 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -6278.8121397 3.904E-9 1.968E-6 -5.2925521,2.4308149,2.8617372,-11.6935587,8.7335028,8.1211151 C01 [X(C22H19Br2N1O3)] -0.2349836 0.2468465 1.8256601 -0.000000399 0.000001462 -0.000002127 -0.000000706 0.000003431 -0.000000390 0.000002333 -0.000000721 -0.000003335 0.000000560 -0.000002066 -0.000001707 -0.000004607 0.000000352 0.000004147 0.000001098 -0.000002624 -0.000001484 0.000003604 0.000000779 -0.000006960 -0.000002298 0.000001476 0.000003887 -0.000001062 -0.000002001 0.000000747 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Gaussian 16 GINC-CIBELES2-303 VALENTIN Optimization Deltamethrin-trans/ CONF6 octanol EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 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Optimization Deltamethrin-trans/ CONF6 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 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/octanol/CONF6/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.9122 1.9151 1.3704 1.4392 1.209 1.3858 1.3898 1.1517 1.5149 1.5347 1.515 1.5163 1.5252 1.4756 1.0838 1.4728 1.0827 1.0948 1.0944 1.09 1.0947 1.0941 1.0914 1.3315 1.0852 1.527 1.4729 1.0936 1.3913 1.3968 1.3922 1.0819 1.3934 1.084 1.3897 1.3939 1.084 1.0834 1.3953 1.3928 1.3935 1.0828 1.3941 1.0839 1.3943 1.0837 1.3949 1.0845 1.083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.2505 118.749 117.6293 119.5462 120.0595 115.8414 113.7027 121.8775 114.2025 118.6108 114.2133 115.8783 121.1156 115.1933 119.0042 117.2663 114.2301 110.3665 109.3024 112.6459 107.9283 108.3145 108.1488 109.9152 109.9661 112.7559 107.9585 108.073 108.0304 125.8638 117.3377 116.7962 122.4021 109.9558 127.6402 114.6552 123.7263 121.6169 113.5036 110.977 103.0823 113.1857 109.0814 106.2372 119.2585 120.5836 120.0936 119.3591 121.4357 119.1868 119.6959 120.5875 119.7158 120.4032 118.2513 121.3098 120.6985 119.6522 119.6356 118.7871 119.5897 121.6183 122.2782 116.6555 120.9991 119.0096 120.5001 120.4902 119.3067 119.2621 121.4311 120.7063 119.1113 120.1822 120.4208 119.4445 120.1335 119.5569 120.2653 120.1776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 4 4 -1 -2 183.415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.9669 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -4.0046 176.4657 -67.0844 61.711 175.0729 51.8679 -130.2783 32.935 -150.0203 -142.1842 5.2781 2.7267 150.189 0.9573 145.4178 -141.8255 2.635 -152.0012 89.4484 -30.7987 -82.4193 159.0303 38.7832 61.1033 -57.4471 -177.6942 -83.2841 157.9957 37.3651 -151.9489 89.3309 -31.2997 62.9213 -55.799 -176.4296 136.4633 -7.9906 -5.7613 -150.2153 120.0119 -59.4122 -168.5611 12.0148 -26.9461 153.6298 126.8439 -52.6546 -163.4121 17.0894 -17.9314 162.5701 -0.7887 179.7009 178.6382 -0.8723 -18.56 164.3538 -146.2178 36.696 95.7462 -81.34 -179.3565 2.2133 -2.2557 179.3141 177.3881 -2.9513 0.3261 179.9868 -179.6128 2.6 -1.147 -178.9342 1.3298 179.9789 -178.3338 0.3152 -178.8003 1.9939 -0.9669 179.8273 -1.0124 178.1765 -179.6617 -0.4727 176.975 -3.1479 0.0564 179.9335 -176.9186 2.952 0.1665 -179.9629 -0.183 179.9963 179.9399 0.1192 -0.2664 -179.8702 179.866 0.2622 0.0847 179.9255 179.9035 -0.2557 0.1427 -179.6982 179.7437 -0.0971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00117 0.00184 0.00237 0.00382 0.00659 0.01333 0.01554 0.01729 0.01739 0.01765 0.01793 0.01823 0.01866 0.01912 0.01995 0.02010 0.02100 0.02223 0.02279 0.02352 0.02363 0.02467 0.02595 0.02660 0.02730 0.02837 0.02915 0.02928 0.03002 0.03099 0.03349 0.03605 0.04062 0.04414 0.04440 0.04570 0.04673 0.05096 0.06111 0.06216 0.06460 0.06816 0.07512 0.08159 0.08371 0.09335 0.10575 0.10700 0.10836 0.10903 0.11179 0.11460 0.11525 0.11875 0.11892 0.12086 0.12142 0.12177 0.12404 0.12428 0.12589 0.12742 0.13872 0.14420 0.14884 0.15834 0.15942 0.17039 0.17228 0.17747 0.18034 0.18235 0.18642 0.18821 0.19196 0.19290 0.19424 0.19726 0.20718 0.21381 0.21877 0.22029 0.22621 0.23587 0.24541 0.25758 0.25930 0.28893 0.29102 0.29757 0.30098 0.30355 0.31901 0.32296 0.32475 0.32919 0.33021 0.33158 0.33438 0.33650 0.34168 0.34408 0.34531 0.35018 0.35289 0.35466 0.35488 0.35592 0.35693 0.35767 0.35865 0.35925 0.35948 0.36043 0.36161 0.36522 0.36855 0.38637 0.39986 0.40326 0.41483 0.43331 0.44427 0.46266 0.46479 0.46701 0.47111 0.50320 0.50980 0.54271 0.61804 0.83478 1.25419 1.96327 Angle between quadratic step and forces= 84.85 degrees. 1 2 0.00079266 0.00000094 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.61356 3.61906 2.58961 2.71971 2.28461 2.61887 2.62630 2.17639 2.86280 2.90020 2.86302 2.86542 2.88224 2.78842 2.04813 2.78318 2.04610 2.06884 2.06810 2.05976 2.06877 2.06760 2.06253 2.51616 2.05074 2.88568 2.78330 2.06662 2.62911 2.63953 2.63085 2.04458 2.63310 2.04848 2.62615 2.63407 2.04840 2.04726 2.63682 2.63208 2.63338 2.04628 2.63456 2.04827 2.63476 2.04792 2.63595 2.04942 2.04665 2.06386 2.07256 2.05302 2.08647 2.09543 2.02181 1.98449 2.12716 1.99321 2.07015 1.99340 2.02246 2.11387 2.01050 2.07702 2.04668 1.99369 1.92626 1.90769 1.96604 1.88370 1.89044 1.88755 1.91838 1.91927 1.96796 1.88423 1.88623 1.88549 2.19674 2.04793 2.03848 2.13632 1.91909 2.22774 2.00111 2.15943 2.12262 1.98101 1.93691 1.79913 1.97546 1.90383 1.85419 2.08145 2.10458 2.09603 2.08321 2.11945 2.08020 2.08909 2.10465 2.08943 2.10143 2.06387 2.11726 2.10659 2.08833 2.08803 2.07323 2.08723 2.12264 2.13416 2.03602 2.11183 2.07711 2.10312 2.10295 2.08229 2.08152 2.11937 2.10672 2.07888 2.09757 2.10174 2.08470 2.09672 2.08666 2.09903 2.09749 3.20120 3.15847 -0.06989 3.07991 -1.17084 1.07706 3.05560 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Displacement| 0.000010 0.000001 0.003645 0.000793 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.561963e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3664.9835769154 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0615135342 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.221742 0.000000 6.822975 7.422642 0.000000 5.473489 7.002480 2.261643 0.000000 7.317780 7.497762 5.027044 5.086156 0.000000 8.809145 10.282810 3.427124 3.444004 7.077347 0.000000 4.387714 5.330573 3.589947 3.184653 7.050474 5.631713 0.000000 3.281546 4.269634 3.730216 2.993478 5.986366 6.118874 1.514926 0.000000 4.792020 5.394088 2.329094 2.409459 5.655684 5.048491 1.534720 1.525216 0.000000 4.869332 6.491380 4.095555 3.156310 7.805633 5.120684 1.515043 2.592128 2.641982 0.000000 5.059763 5.321331 4.514923 4.616555 8.110770 6.701236 1.516313 2.619107 2.585201 2.538018 0.000000 2.873458 2.848534 4.744430 4.317992 6.167738 7.484196 2.614066 1.475570 2.580501 3.874253 3.043248 0.000000 5.571687 6.565589 1.370365 1.208964 5.067435 3.754143 2.619279 2.583367 1.472796 3.055187 3.860056 3.799326 0.000000 1.912216 1.915123 5.964367 5.241172 6.680773 8.552257 3.680370 2.500454 3.834798 4.712423 4.049365 1.331492 4.928948 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4.964871 7.821291 7.285660 6.536631 7.998234 9.080008 8.122383 5.249941 8.894145 3.817692 2.412636 4.298583 2.784668 1.393379 2.395794 0.000000 8.622422 9.405613 5.071143 5.010839 2.382239 5.921041 7.748933 6.977682 6.394359 8.127882 8.979403 7.595999 5.306411 8.252934 4.323684 2.797124 5.105933 2.424927 2.422294 1.389701 1.393889 0.000000 6.056240 6.212457 5.061432 4.808279 1.389780 7.394027 6.350319 5.104806 5.087788 7.184634 7.388324 5.100583 4.781380 5.447623 5.307970 4.278237 6.409229 2.954811 4.992812 2.388471 4.676525 3.502476 0.000000 5.030057 5.843928 4.868572 4.016207 2.439196 6.913553 5.647415 4.343625 4.581019 6.297464 6.838879 4.525418 4.244887 4.773356 5.187837 4.277629 6.049804 3.186676 4.980318 2.882764 4.800605 3.846060 1.395344 0.000000 6.140917 5.626992 5.875197 5.835574 2.368190 8.550911 6.804197 5.490371 5.601906 7.835416 7.630227 5.103582 5.618216 5.296941 6.317540 5.428476 7.520685 4.049474 6.244481 3.582576 5.942491 4.716416 1.392837 2.426699 0.000000 3.841123 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7.175694 3.865284 3.403468 3.401512 2.153843 2.153483 1.083039 4.418881 5.813637 8.018910 7.265177 6.815194 7.005211 7.865984 6.522543 4.227740 8.601357 5.589064 9.191636 9.082219 7.375689 4.299005 4.308160 2.484950 2.483747 0.000000 C22H19Br2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3555,-.3883,1.7782;-4.4245,.6761,-1.0685;2.5996,-1.7145,-1.2765;1.9007,-1.6174,.8722;2.5927,3.2444,-.4518;4.8675,-3.3579,.6986;-.6375,-3.0226,-.4411;-.934,-1.5792,-.089;.3075,-1.9085,-.9116;-.219,-3.9483,.6829;-1.4436,-3.708,-1.5272;-2.0297,-.8294,-.7327;1.6362,-1.7297,-.3021;-3.0714,-.2818,-.1098;3.9625,-1.471,-.8833;4.2009,-.0581,-.3555;4.4428,-2.5205,.0316;3.2788,.9418,-.6484;5.3602,.2465,.3615;3.501,2.2337,-.1796;5.5849,1.5541,.7875;4.6516,2.5568,.5295;1.2506,3.034,-.1582;.8377,2.2552,.9234;.3242,3.6931,-.9628;-.5248,2.1413,1.193;-1.0351,3.573,-.6773;-1.4649,2.7968,.399;-.7277,-1.3224,.9436;.272,-1.6913,-1.9718;.417,-4.7519,.2978;-1.1094,-4.4059,1.1251;.3244,-3.4301,1.473;-2.3836,-4.0855,-1.1119;-.8848,-4.5599,-1.9259;-1.6837,-3.0426,-2.3583;-1.9917,-.7193,-1.8116;4.5167,-1.6021,-1.817;2.3792,.7323,-1.2117;6.0838,-.5263,.5943;6.4846,1.7896,1.3442;4.7974,3.5718,.8789;1.5649,1.7454,1.543;.6762,4.2901,-1.7961;-.8473,1.5369,2.0327;-1.7585,4.0836,-1.3035;-2.5221,2.7023,.6143; 0.1876683 0.0850782 0.0672234 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 782 RedAO= T EigKep= 1.21D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 9.23D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 784 784 784 787 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81213974644 -6278.81213975 1 6.267805097234e+03 -2.226593665315e+04 6.054399464181e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 14539 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= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 8.24D-14 1.00D-09 XBig12= 3.74D+02 6.09D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 8.24D-14 1.00D-09 XBig12= 5.86D+01 1.09D+00. 141 vectors produced by pass 2 Test12= 8.24D-14 1.00D-09 XBig12= 8.36D-01 6.78D-02. 141 vectors produced by pass 3 Test12= 8.24D-14 1.00D-09 XBig12= 9.85D-03 1.09D-02. 141 vectors produced by pass 4 Test12= 8.24D-14 1.00D-09 XBig12= 4.23D-05 4.05D-04. 134 vectors produced by pass 5 Test12= 8.24D-14 1.00D-09 XBig12= 7.02D-08 1.87D-05. 63 vectors produced by pass 6 Test12= 8.24D-14 1.00D-09 XBig12= 1.07D-10 5.68D-07. 3 vectors produced by pass 7 Test12= 8.24D-14 1.00D-09 XBig12= 1.75D-13 2.63D-08. 1 vectors produced by pass 8 Test12= 8.24D-14 1.00D-09 XBig12= 3.59D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 906 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 410.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 485.146 -43.983 400.416 21.894 -20.545 346.675 525.089 -49.904 446.906 24.506 -33.057 440.180 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT231579.600S 2023-05-11T12:38:56.000 -482.84765 -482.84591 -62.50037 -62.49861 -56.32085 -56.31914 -56.31681 -56.31666 -56.31500 -56.31493 -19.19468 -19.17117 -19.13394 -14.33413 -10.32508 -10.29511 -10.27781 -10.24684 -10.24266 -10.23415 -10.21196 -10.21052 -10.20507 -10.20306 -10.20176 -10.18733 -10.18704 -10.18469 -10.18278 -10.17952 -10.17901 -10.17756 -10.17693 -10.17271 -10.16374 -10.16001 -8.71004 -8.70824 -6.54178 -6.54012 -6.52837 -6.52802 -6.52640 -6.52625 -2.65264 -2.65094 -2.64882 -2.64858 -2.64700 -2.64691 -2.63793 -2.63793 -2.63601 -2.63600 -1.13345 -1.08839 -1.04860 -0.93477 -0.90276 -0.88103 -0.86671 -0.86067 -0.81624 -0.79000 -0.77194 -0.76522 -0.75849 -0.75479 -0.74032 -0.72895 -0.69557 -0.67693 -0.64579 -0.62679 -0.61596 -0.60968 -0.59547 -0.57929 -0.56084 -0.55983 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1.36772 1.38196 1.39059 1.40254 1.41527 1.42373 1.43765 1.44103 1.45945 1.46093 1.46820 1.47394 1.47508 1.49104 1.50192 1.50997 1.51576 1.52370 1.52531 1.53107 1.53719 1.54606 1.55381 1.55785 1.56652 1.56930 1.57999 1.58281 1.58855 1.59103 1.59825 1.59924 1.60881 1.61401 1.62665 1.63815 1.65097 1.65890 1.66402 1.66698 1.67146 1.67755 1.68061 1.68673 1.69119 1.69951 1.70916 1.71648 1.71952 1.72433 1.73517 1.74006 1.74515 1.75652 1.76416 1.76662 1.76989 1.78661 1.78907 1.80053 1.80425 1.81377 1.82264 1.82985 1.84156 1.84946 1.85503 1.86740 1.87673 1.88171 1.89636 1.90327 1.90685 1.91430 1.91524 1.93244 1.93460 1.94027 1.94487 1.95496 1.95799 1.96160 1.96549 1.98438 1.98766 1.99219 2.00193 2.00529 2.00896 2.01486 2.02005 2.03082 2.03485 2.03829 2.04385 2.05115 2.06020 2.07008 2.07906 2.08062 2.08460 2.08869 2.09678 2.10058 2.10579 2.11637 2.12045 2.13523 2.13731 2.14616 2.16916 2.17552 2.18099 2.18929 2.20680 2.21934 2.23208 2.24207 2.25622 2.27652 2.28634 2.29618 2.34143 2.34313 2.34492 2.35698 2.36170 2.38087 2.40440 2.41323 2.42094 2.42445 2.44887 2.46251 2.46878 2.48220 2.49103 2.49734 2.50615 2.50993 2.51700 2.52782 2.54012 2.55355 2.56679 2.57250 2.59215 2.62413 2.63130 2.63825 2.64821 2.65969 2.66372 2.67275 2.67608 2.69247 2.70321 2.70929 2.71880 2.72679 2.73479 2.73993 2.74547 2.75045 2.75921 2.76647 2.77523 2.77960 2.78196 2.78557 2.78756 2.79783 2.80170 2.81163 2.81431 2.82268 2.82470 2.83436 2.84917 2.85520 2.85914 2.87146 2.88012 2.88152 2.89107 2.90264 2.91641 2.92657 2.93426 2.94388 2.94833 2.95377 2.95824 2.98081 2.98370 2.99325 3.00831 3.01840 3.02393 3.04889 3.06545 3.07204 3.08505 3.09084 3.10252 3.10779 3.12091 3.12698 3.13338 3.14780 3.16612 3.17857 3.18639 3.20190 3.20691 3.21928 3.22209 3.25632 3.27015 3.28986 3.33318 3.35643 3.36845 3.37524 3.38738 3.40230 3.41551 3.45926 3.47650 3.52872 3.54839 3.56215 3.58204 3.61513 3.62779 3.64493 3.65175 3.67260 3.70170 3.71512 3.73757 3.76599 3.79906 3.82444 3.83787 3.84534 3.85348 3.93518 3.99130 4.00254 4.01248 4.02506 4.04004 4.08425 4.10727 4.13518 4.13800 4.14120 4.16292 4.16560 4.17671 4.17965 4.18798 4.20257 4.21119 4.22689 4.24812 4.26251 4.26826 4.31443 4.32280 4.40949 4.52860 4.54974 4.55775 4.58063 4.62905 4.84563 4.85072 5.10041 5.15733 5.16355 5.30834 5.40846 5.44381 5.66107 5.87320 5.89243 6.77859 6.80884 7.58598 7.59845 7.60132 7.64994 7.73040 7.73529 23.55687 23.59028 23.62765 23.76347 23.79733 23.86750 23.88150 23.94467 23.96462 23.96620 23.97314 23.98505 23.99474 24.01454 24.07514 24.07791 24.09309 24.10353 24.18501 24.19739 24.20566 24.33008 35.87341 48.02969 48.05704 49.93401 49.98538 50.02594 289.77962 289.79430 289.79691 289.85335 289.94407 289.954041020 .846461020 .88095 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.004264 0.024443 0.134009 -0.218435 -0.019818 -0.366080 0.487041 0.413645 -0.577016 -0.552948 -0.506997 -0.444103 -0.610515 -0.052302 0.423808 0.901126 -0.046017 0.777618 -0.687572 -0.934288 -0.401584 -0.205719 -0.700476 0.207873 -0.208044 0.219734 -0.389225 0.025763 0.186772 0.207579 0.163726 0.163810 0.160615 0.165407 0.168598 0.151473 0.186180 0.262283 0.179825 0.169366 0.169516 0.164386 0.185004 0.159354 0.156805 0.163112 0.146530 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C -0.004264 0.024443 0.134009 -0.218435 -0.019818 -0.366080 0.487041 0.600417 -0.369437 -0.064796 -0.021519 -0.257923 -0.610515 -0.052302 0.686092 0.901126 -0.046017 0.957443 -0.518206 -0.934288 -0.232068 -0.041332 -0.700476 0.392877 -0.048690 0.376539 -0.226113 0.172293 -0.00000 -3.47449947e-01 7.07796511e-02 -1.82303397e+00 4.85146192e+02 -4.39834678e+01 4.00416459e+02 2.18936134e+01 -2.05449864e+01 3.46675455e+02 -9.2476 0.0034 0.0063 0.0068 2.3345 8.4804 11.6635 16.8731 23.3685 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8409 16.1953 23.2886 29.6930 36.9963 40.8066 56.3717 61.1983 62.8709 84.2127 99.9728 109.7462 134.0728 147.3622 163.3874 178.6774 185.8812 211.2613 215.3487 230.2376 238.2321 249.3044 268.1914 287.7109 300.0458 319.1907 346.9406 358.4877 390.1628 402.4886 418.0324 423.1006 433.2017 447.5036 449.1397 473.2665 502.1399 530.4673 537.7158 561.7430 582.3327 608.6527 624.4147 635.2124 662.7876 682.7284 701.8475 707.8117 728.0960 737.2791 772.1800 777.4627 799.5997 822.2452 838.7324 839.4221 854.2361 885.3776 890.0102 914.9761 918.0300 924.0189 948.6296 953.6015 983.5895 986.6692 992.1931 998.3487 1007.5692 1009.1843 1013.9194 1015.9512 1019.0836 1044.0993 1048.3474 1068.4594 1103.3820 1103.7877 1113.2868 1127.4353 1154.1519 1161.6019 1171.0287 1180.7248 1193.0263 1196.7142 1217.5536 1249.9713 1256.8388 1297.2127 1304.8380 1306.5479 1310.8121 1329.1739 1349.7924 1352.4067 1365.7816 1376.4688 1416.3186 1425.3868 1449.3442 1466.3911 1477.5862 1482.6169 1482.7686 1494.8518 1502.0960 1512.7311 1519.5657 1622.4088 1625.8139 1639.7709 1643.1333 1653.0009 1754.7908 2354.7662 3022.7653 3026.5948 3073.3045 3078.7444 3083.0188 3108.9561 3123.0236 3157.9374 3166.1988 3170.6642 3175.3223 3180.7728 3183.3054 3187.7438 3189.1516 3195.8065 3199.9516 3201.9634 3207.7558 6.5094 5.4241 8.8898 8.8151 5.3654 5.6910 7.2256 6.9187 6.3638 5.6086 7.7965 9.1885 7.9062 4.3632 3.0948 3.7854 5.6599 1.5012 4.2392 2.2265 3.8423 3.9668 4.3108 3.0276 7.3427 5.1791 3.7977 5.5630 3.5088 4.1221 4.7344 2.9846 4.0489 3.6160 3.9090 5.9818 3.4252 3.9136 4.0815 4.8428 7.7964 6.8866 5.8224 6.2599 4.3913 6.3163 2.4749 2.1243 4.4905 3.7624 2.6930 2.1676 3.2825 2.6073 3.3628 1.3453 3.8463 1.7600 3.6803 1.7474 1.4755 1.5899 3.2777 3.6470 1.4710 1.3540 1.4321 1.3312 1.5839 1.6094 3.9694 6.0343 2.7565 2.0962 3.0458 1.5602 1.5199 1.9504 1.7161 2.0051 2.1788 2.6289 1.8530 1.1422 1.2301 1.1829 3.0775 2.0004 3.9625 1.4688 2.2532 1.3683 2.0552 2.6764 1.7966 1.6946 1.4534 1.4403 1.3186 1.2295 2.0449 2.9308 1.0523 1.1072 2.0505 1.0560 1.1578 2.1972 2.3425 5.8868 5.8977 6.3036 5.7966 7.8515 11.8943 12.6856 1.0379 1.0380 1.0833 1.1022 1.1017 1.1007 1.0990 1.0895 1.0879 1.0873 1.0881 1.0881 1.0888 1.0926 1.0931 1.0939 1.0966 1.0972 1.0911 0.0004 0.0008 0.0028 0.0046 0.0043 0.0056 0.0135 0.0153 0.0148 0.0234 0.0459 0.0652 0.0837 0.0558 0.0487 0.0712 0.1152 0.0395 0.1158 0.0695 0.1285 0.1453 0.1827 0.1477 0.3895 0.3109 0.2693 0.4212 0.3147 0.3934 0.4875 0.3148 0.4477 0.4267 0.4646 0.7894 0.5089 0.6488 0.6953 0.9004 1.5577 1.5031 1.3375 1.4882 1.1366 1.7346 0.7183 0.6271 1.4025 1.2050 0.9461 0.7719 1.2365 1.0386 1.3938 0.5585 1.6537 0.8129 1.7176 0.8619 0.7327 0.7998 1.7378 1.9540 0.8385 0.7766 0.8307 0.7817 0.9474 0.9657 2.4042 3.6696 1.6867 1.3464 1.9722 1.0494 1.0902 1.4000 1.2532 1.5017 1.7100 2.0899 1.4972 0.9382 1.0316 0.9981 2.6880 1.8415 3.6879 1.4563 2.2602 1.3762 2.0806 2.7859 1.9286 1.8261 1.5973 1.6078 1.5584 1.4718 2.5309 3.7131 1.3536 1.4340 2.6561 1.3903 1.5391 2.9624 3.1869 9.1296 9.1849 9.9862 9.2209 12.6401 21.5794 41.4434 5.5875 5.6020 6.0284 6.1555 6.1698 6.2686 6.3153 6.4017 6.4259 6.4402 6.4642 6.4863 6.5004 6.5415 6.5503 6.5827 6.6157 6.6279 6.6149 0.9274 1.6310 0.1519 0.6137 2.0528 0.8209 0.0395 1.9601 1.5951 0.5430 0.7299 7.6346 2.2659 0.9989 1.7966 0.3562 0.6851 0.7515 3.2121 1.3279 0.0703 2.0195 5.1354 5.7565 37.1086 0.8334 9.6116 2.4642 0.9730 7.0428 4.5597 0.5256 11.5595 17.6804 7.1158 5.3709 18.2161 5.4138 24.7049 14.6218 0.6561 3.1070 2.0722 0.4055 4.6567 1.6013 39.0720 59.0699 53.9687 8.3102 55.9554 208.2005 31.7609 55.8396 32.2236 1.8173 97.6071 73.6721 43.2549 37.0422 2.6970 15.8671 42.2023 11.8975 15.8244 0.5364 15.9480 0.1464 16.8960 28.1420 9.7867 4.9946 5.6279 16.1785 106.1440 48.3350 21.0964 145.2502 52.2333 302.4281 223.6295 56.0861 15.0616 18.5609 79.1063 12.9179 339.9248 34.8029 356.6849 43.9553 7.4939 23.4890 46.5503 16.0602 5.8252 1.4609 2.1050 106.6811 15.1632 10.7694 105.2314 80.8506 3.8863 6.9196 9.1221 22.2922 1.8386 213.4554 32.7386 190.0945 18.6343 2.4637 53.7412 6.9254 412.6543 15.8117 20.0728 65.3979 4.3887 12.6534 57.6883 32.2643 14.6246 2.1496 5.7587 6.0238 3.2854 4.1416 0.7130 8.1787 12.5051 11.2796 4.0232 3.4483 1.8737 0.06 0.02 0.02 0.06 0.03 0.03 0.02 -0.04 -0.02 0.03 -0.09 -0.01 -0.06 -0.03 -0.14 0.09 -0.06 -0.13 0.00 -0.04 -0.01 0.02 -0.04 0.00 0.02 -0.05 -0.01 -0.01 -0.05 -0.02 -0.01 -0.02 -0.02 0.03 -0.01 0.01 0.02 -0.06 -0.01 0.05 0.01 0.02 0.01 -0.00 -0.02 -0.05 -0.02 0.04 0.06 -0.03 -0.08 -0.01 -0.02 -0.07 -0.15 -0.02 0.21 -0.08 -0.02 -0.03 -0.21 -0.02 0.25 -0.18 -0.02 0.13 -0.06 0.02 -0.10 -0.06 0.02 -0.10 -0.05 0.06 -0.07 -0.06 0.07 -0.06 -0.05 0.11 -0.04 -0.05 0.11 -0.03 0.03 -0.05 0.00 0.01 -0.04 -0.00 -0.02 -0.06 -0.03 -0.01 -0.04 -0.02 0.00 -0.07 -0.02 -0.02 -0.01 -0.02 -0.02 -0.02 -0.02 -0.00 -0.01 -0.01 0.03 -0.02 0.01 0.01 0.06 -0.03 0.06 -0.01 -0.19 -0.17 -0.01 0.30 -0.28 -0.03 0.37 -0.23 -0.03 0.16 -0.07 -0.01 -0.12 -0.05 0.06 -0.07 -0.06 0.08 -0.06 -0.05 0.14 -0.02 -0.05 0.15 -0.01 -0.06 -0.03 -0.04 0.03 0.02 -0.06 0.00 -0.01 -0.04 0.08 0.01 -0.01 -0.02 -0.01 0.01 0.09 -0.03 -0.17 -0.01 0.04 0.17 0.04 0.08 0.05 0.02 -0.02 0.05 -0.01 0.12 0.23 -0.06 -0.01 0.24 0.05 0.06 0.01 0.04 -0.01 -0.00 0.01 0.02 -0.02 0.01 0.01 -0.08 0.01 -0.00 -0.05 0.06 -0.01 -0.13 0.01 -0.00 -0.05 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 -0.03 -0.02 0.02 -0.01 -0.02 0.03 0.00 -0.07 0.00 -0.02 0.04 0.09 0.00 -0.06 0.03 -0.02 0.04 0.11 -0.01 -0.01 0.08 0.07 0.16 0.03 -0.01 -0.11 0.03 -0.04 0.08 0.28 -0.02 0.17 0.28 0.01 0.17 0.18 -0.07 0.06 0.29 -0.10 -0.07 0.30 -0.05 -0.07 0.19 0.10 0.09 0.02 -0.02 0.04 -0.11 0.02 0.01 -0.06 -0.00 -0.01 -0.03 -0.03 -0.03 0.03 -0.04 -0.03 0.05 0.01 -0.11 -0.04 -0.04 0.07 0.11 0.02 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Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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 0 486.0482999999997 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oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/octan #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 Deltamethrin-trans/ CONF6 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 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3664.9835769154 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0615135342 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.221742 0.000000 6.822975 7.422642 0.000000 5.473489 7.002480 2.261643 0.000000 7.317780 7.497762 5.027044 5.086156 0.000000 8.809145 10.282810 3.427124 3.444004 7.077347 0.000000 4.387714 5.330573 3.589947 3.184653 7.050474 5.631713 0.000000 3.281546 4.269634 3.730216 2.993478 5.986366 6.118874 1.514926 0.000000 4.792020 5.394088 2.329094 2.409459 5.655684 5.048491 1.534720 1.525216 0.000000 4.869332 6.491380 4.095555 3.156310 7.805633 5.120684 1.515043 2.592128 2.641982 0.000000 5.059763 5.321331 4.514923 4.616555 8.110770 6.701236 1.516313 2.619107 2.585201 2.538018 0.000000 2.873458 2.848534 4.744430 4.317992 6.167738 7.484196 2.614066 1.475570 2.580501 3.874253 3.043248 0.000000 5.571687 6.565589 1.370365 1.208964 5.067435 3.754143 2.619279 2.583367 1.472796 3.055187 3.860056 3.799326 0.000000 1.912216 1.915123 5.964367 5.241172 6.680773 8.552257 3.680370 2.500454 3.834798 4.712423 4.049365 1.331492 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8.189703 7.175694 3.865284 3.403468 3.401512 2.153843 2.153483 1.083039 4.418881 5.813637 8.018910 7.265177 6.815194 7.005211 7.865984 6.522543 4.227740 8.601357 5.589064 9.191636 9.082219 7.375689 4.299005 4.308160 2.484950 2.483747 0.000000 C22H19Br2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3555,-.3883,1.7782;-4.4245,.6761,-1.0685;2.5996,-1.7145,-1.2765;1.9007,-1.6174,.8722;2.5927,3.2444,-.4518;4.8675,-3.3579,.6986;-.6375,-3.0226,-.4411;-.934,-1.5792,-.089;.3075,-1.9085,-.9116;-.219,-3.9483,.6829;-1.4436,-3.708,-1.5272;-2.0297,-.8294,-.7327;1.6362,-1.7297,-.3021;-3.0714,-.2818,-.1098;3.9625,-1.471,-.8833;4.2009,-.0581,-.3555;4.4428,-2.5205,.0316;3.2788,.9418,-.6484;5.3602,.2465,.3615;3.501,2.2337,-.1796;5.5849,1.5541,.7875;4.6516,2.5568,.5295;1.2506,3.034,-.1582;.8377,2.2552,.9234;.3242,3.6931,-.9628;-.5248,2.1413,1.193;-1.0351,3.573,-.6773;-1.4649,2.7968,.399;-.7277,-1.3224,.9436;.272,-1.6913,-1.9718;.417,-4.7519,.2978;-1.1094,-4.4059,1.1251;.3244,-3.4301,1.473;-2.3836,-4.0855,-1.1119;-.8848,-4.5599,-1.9259;-1.6837,-3.0426,-2.3583;-1.9917,-.7193,-1.8116;4.5167,-1.6021,-1.817;2.3792,.7323,-1.2117;6.0838,-.5263,.5943;6.4846,1.7896,1.3442;4.7974,3.5718,.8789;1.5649,1.7454,1.543;.6762,4.2901,-1.7961;-.8473,1.5369,2.0327;-1.7585,4.0836,-1.3035;-2.5221,2.7023,.6143; 0.1876683 0.0850782 0.0672234 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 782 RedAO= T EigKep= 1.21D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 9.23D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 784 784 784 787 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81213974627 -6278.81213975 1 6.267805095165e+03 -2.226593665328e+04 6.054399466380e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.57999 1.58281 1.58855 1.59103 1.59825 1.59924 1.60881 1.61401 1.62665 1.63815 1.65097 1.65890 1.66402 1.66698 1.67146 1.67755 1.68061 1.68673 1.69119 1.69951 1.70916 1.71648 1.71952 1.72433 1.73517 1.74006 1.74515 1.75652 1.76416 1.76662 1.76989 1.78661 1.78907 1.80053 1.80425 1.81377 1.82264 1.82985 1.84156 1.84946 1.85503 1.86740 1.87673 1.88171 1.89636 1.90327 1.90685 1.91430 1.91524 1.93244 1.93460 1.94027 1.94487 1.95496 1.95799 1.96160 1.96549 1.98438 1.98766 1.99219 2.00193 2.00529 2.00896 2.01486 2.02005 2.03082 2.03485 2.03829 2.04385 2.05115 2.06020 2.07008 2.07906 2.08062 2.08460 2.08869 2.09678 2.10058 2.10579 2.11637 2.12045 2.13523 2.13731 2.14616 2.16916 2.17552 2.18099 2.18929 2.20680 2.21934 2.23208 2.24207 2.25622 2.27652 2.28634 2.29618 2.34143 2.34313 2.34492 2.35698 2.36170 2.38087 2.40440 2.41323 2.42094 2.42445 2.44887 2.46251 2.46878 2.48220 2.49103 2.49734 2.50615 2.50993 2.51700 2.52782 2.54012 2.55355 2.56679 2.57250 2.59215 2.62413 2.63130 2.63825 2.64821 2.65969 2.66372 2.67275 2.67608 2.69247 2.70321 2.70929 2.71880 2.72679 2.73479 2.73993 2.74547 2.75045 2.75921 2.76647 2.77523 2.77960 2.78196 2.78557 2.78756 2.79783 2.80170 2.81163 2.81431 2.82268 2.82470 2.83436 2.84917 2.85520 2.85914 2.87146 2.88012 2.88152 2.89107 2.90264 2.91641 2.92657 2.93426 2.94388 2.94833 2.95377 2.95824 2.98081 2.98370 2.99325 3.00831 3.01840 3.02393 3.04889 3.06545 3.07204 3.08505 3.09084 3.10252 3.10779 3.12091 3.12698 3.13338 3.14780 3.16612 3.17857 3.18639 3.20190 3.20691 3.21928 3.22209 3.25632 3.27015 3.28986 3.33318 3.35643 3.36845 3.37524 3.38738 3.40230 3.41551 3.45926 3.47650 3.52872 3.54839 3.56215 3.58204 3.61513 3.62779 3.64493 3.65175 3.67260 3.70170 3.71512 3.73757 3.76599 3.79906 3.82444 3.83787 3.84534 3.85348 3.93518 3.99130 4.00254 4.01248 4.02506 4.04004 4.08425 4.10727 4.13518 4.13800 4.14120 4.16292 4.16560 4.17671 4.17965 4.18798 4.20257 4.21119 4.22689 4.24812 4.26251 4.26826 4.31443 4.32280 4.40949 4.52860 4.54974 4.55775 4.58063 4.62905 4.84563 4.85072 5.10041 5.15733 5.16355 5.30834 5.40846 5.44381 5.66107 5.87320 5.89243 6.77859 6.80884 7.58598 7.59845 7.60132 7.64994 7.73040 7.73529 23.55687 23.59028 23.62765 23.76347 23.79733 23.86750 23.88150 23.94467 23.96462 23.96620 23.97314 23.98505 23.99474 24.01454 24.07514 24.07791 24.09309 24.10353 24.18501 24.19739 24.20566 24.33008 35.87341 48.02969 48.05704 49.93401 49.98538 50.02594 289.77962 289.79430 289.79691 289.85335 289.94407 289.954041020 .846461020 .88095 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.004264 0.024443 0.134009 -0.218435 -0.019818 -0.366081 0.487041 0.413645 -0.577016 -0.552948 -0.506997 -0.444103 -0.610515 -0.052302 0.423808 0.901126 -0.046017 0.777618 -0.687572 -0.934288 -0.401584 -0.205719 -0.700476 0.207874 -0.208044 0.219734 -0.389225 0.025763 0.186772 0.207579 0.163726 0.163810 0.160615 0.165407 0.168598 0.151473 0.186180 0.262283 0.179825 0.169366 0.169516 0.164386 0.185004 0.159354 0.156805 0.163112 0.146530 -0.00000 -0.8831 0.1799 -4.6337 4.7205 -193.9971 -199.3082 -184.7207 18.1443 -6.5915 10.7518 -1.3218 -6.6328 7.9546 18.1443 -6.5915 10.7518 -164.9658 11.1603 10.5615 -175.2960 108.0033 -26.1628 -91.8001 5.1440 -36.6051 60.1107 -11223.7420 -6079.8854 -1252.8777 441.2106 -65.6248 276.5761 -17.8054 -99.4940 -43.3161 -3224.1448 -2094.1450 -1190.1667 248.3516 -54.6366 5.8227 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-303 VALENTIN 2023-05-11T00:00:00.000 0 Wavefunction Deltamethrin-trans/ CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8121397 RMSD=4.684e-09 Dipole=-0.2349834,0.2468464,1.8256604 Quadrupole=-5.2925562,2.430818,2.8617382,-11.6935605,8.7335042,8.1211142 PG=C01 [X(C22H19Br2N1O3)] 0 -3.1745030166 0.7754548335 -1.8093749393 0 -4.2383504295 0.3385715869 1.2001068717 0 3.1102629374 1.302174335 0.7939437455 0 2.2671343974 1.0546031591 -1.2900116558 0 2.1077515348 -3.6230136149 0.7008369719 0 5.5153804146 2.1827705897 -1.4831458018 0 0.1331384437 3.0976510673 -0.1008817508 0 -0.4543952593 1.707068816 -0.2277134481 0 0.8779032541 1.893344605 0.4910114894 0 0.6456626921 3.7616045888 -1.3625632621 0 -0.4555618976 4.0693863777 0.9032939597 0 -1.6283034597 1.2823672707 0.5589725739 0 2.1058711949 1.3749353019 -0.1354666186 0 -2.7933572722 0.871843436 0.0619897407 0 4.3734928699 0.7436120857 0.3894907301 0 4.3042332033 -0.7468284856 0.0644742243 0 4.9837634747 1.5438799728 -0.685893552 0 3.2301297754 -1.496025497 0.5341880758 0 5.3353268912 -1.3684509186 -0.6436347978 0 3.1717939811 -2.8577603514 0.2505324797 0 5.2792965383 -2.7400100255 -0.8827791774 0 4.1914081422 -3.4945250264 -0.4467383419 0 0.8139128836 -3.1936796214 0.4303904965 0 0.4867821799 -2.5026844251 -0.7368692498 0 -0.1664123441 -3.541878032 1.3565202393 0 -0.8438297188 -2.1597885936 -0.9688205605 0 -1.4938318733 -3.1958007699 1.1078426494 0 -1.8375624818 -2.5031691498 -0.0531096321 0 -0.3684602383 1.2771044437 -1.2188844601 0 0.871012097 1.8330470741 1.5720569537 0 1.4464520429 4.4685564066 -1.122756563 0 -0.1684501444 4.3216454157 -1.8329577536 0 1.0281265386 3.0442671572 -2.0886488338 0 -1.3317286919 4.5650646895 0.4730588204 0 0.2797400165 4.8403316332 1.1524756885 0 -0.7629798903 3.5833242956 1.8309216283 0 -1.5416483085 1.3142176418 1.6402446097 0 5.0021577337 0.8881134361 1.2725983375 0 2.4253248877 -1.0388290212 1.0944222104 0 6.1758706237 -0.7924225323 -1.0134299919 0 6.0796910605 -3.2216341034 -1.4326792424 0 4.1186000517 -4.5561818396 -0.6498558715 0 1.255615543 -2.2350824755 -1.4509019709 0 0.1192746667 -4.0780550011 2.2541440911 0 -1.0997408841 -1.6230540077 -1.8748303318 0 -2.2586610553 -3.4639460074 1.8284559609 0 -2.8693228163 -2.2320197238 -0.2399853211 Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1745,.7755,-1.8094;-4.2383,.3386,1.2001;3.1103,1.3022,.7939;2.2671,1.0546,-1.29;2.1078,-3.623,.7008;5.5154,2.1828,-1.4831;.1331,3.0977,-.1009;-.4544,1.7071,-.2277;.8779,1.8933,.491;.6457,3.7616,-1.3626;-.4556,4.0694,.9033;-1.6283,1.2824,.559;2.1059,1.3749,-.1355;-2.7934,.8718,.062;4.3735,.7436,.3895;4.3042,-.7468,.0645;4.9838,1.5439,-.6859;3.2301,-1.496,.5342;5.3353,-1.3685,-.6436;3.1718,-2.8578,.2505;5.2793,-2.74,-.8828;4.1914,-3.4945,-.4467;.8139,-3.1937,.4304;.4868,-2.5027,-.7369;-.1664,-3.5419,1.3565;-.8438,-2.1598,-.9688;-1.4938,-3.1958,1.1078;-1.8376,-2.5032,-.0531;-.3685,1.2771,-1.2189;.871,1.833,1.5721;1.4465,4.4686,-1.1228;-.1684,4.3216,-1.833;1.0281,3.0443,-2.0886;-1.3317,4.5651,.4731;.2797,4.8403,1.1525;-.763,3.5833,1.8309;-1.5416,1.3142,1.6402;5.0022,.8881,1.2726;2.4253,-1.0388,1.0944;6.1759,-.7924,-1.0134;6.0797,-3.2216,-1.4327;4.1186,-4.5562,-.6499;1.2556,-2.2351,-1.4509;.1193,-4.0781,2.2541;-1.0997,-1.6231,-1.8748;-2.2587,-3.4639,1.8285;-2.8693,-2.232,-.24; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/octan #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 Deltamethrin-trans/ CONF6 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 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3664.9835769154 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0615135342 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.221742 0.000000 6.822975 7.422642 0.000000 5.473489 7.002480 2.261643 0.000000 7.317780 7.497762 5.027044 5.086156 0.000000 8.809145 10.282810 3.427124 3.444004 7.077347 0.000000 4.387714 5.330573 3.589947 3.184653 7.050474 5.631713 0.000000 3.281546 4.269634 3.730216 2.993478 5.986366 6.118874 1.514926 0.000000 4.792020 5.394088 2.329094 2.409459 5.655684 5.048491 1.534720 1.525216 0.000000 4.869332 6.491380 4.095555 3.156310 7.805633 5.120684 1.515043 2.592128 2.641982 0.000000 5.059763 5.321331 4.514923 4.616555 8.110770 6.701236 1.516313 2.619107 2.585201 2.538018 0.000000 2.873458 2.848534 4.744430 4.317992 6.167738 7.484196 2.614066 1.475570 2.580501 3.874253 3.043248 0.000000 5.571687 6.565589 1.370365 1.208964 5.067435 3.754143 2.619279 2.583367 1.472796 3.055187 3.860056 3.799326 0.000000 1.912216 1.915123 5.964367 5.241172 6.680773 8.552257 3.680370 2.500454 3.834798 4.712423 4.049365 1.331492 4.928948 0.000000 7.861823 8.659388 1.439209 2.711861 4.929294 2.623328 4.874687 4.961622 3.681214 5.106338 5.885961 6.028312 2.411692 7.175475 0.000000 7.858763 8.685821 2.481150 3.038019 3.674497 3.527684 5.674980 5.362045 4.346514 5.978925 6.823137 6.289448 3.061806 7.279828 1.527038 0.000000 8.271034 9.489845 2.399655 2.825672 6.073817 1.151698 5.126891 5.459865 4.285478 4.918872 6.204028 6.733313 2.934924 7.841847 1.472858 2.504428 0.000000 7.188270 7.719287 2.812786 3.280361 2.410723 4.777609 5.576427 4.941258 4.125853 6.157906 6.685385 5.596825 3.155125 6.489389 2.518768 1.391268 3.715489 0.000000 8.852824 9.897909 3.761619 3.962676 4.160276 3.653542 6.877748 6.569071 5.638737 6.987652 8.093050 7.547533 4.267761 8.461225 2.540331 1.396777 2.933778 2.415657 0.000000 7.597299 8.125790 4.195729 4.300962 1.385847 5.822799 6.695061 5.849413 5.281360 7.266320 7.846602 6.346395 4.381883 7.037650 3.799115 2.402721 4.851244 1.392187 2.774609 0.000000 9.202380 10.217714 4.884195 4.861898 3.653250 4.964871 7.821291 7.285660 6.536631 7.998234 9.080008 8.122383 5.249941 8.894145 3.817692 2.412636 4.298583 2.784668 1.393379 2.395794 0.000000 8.622422 9.405613 5.071143 5.010839 2.382239 5.921041 7.748933 6.977682 6.394359 8.127882 8.979403 7.595999 5.306411 8.252934 4.323684 2.797124 5.105933 2.424927 2.422294 1.389701 1.393889 0.000000 6.056240 6.212457 5.061432 4.808279 1.389780 7.394027 6.350319 5.104806 5.087788 7.184634 7.388324 5.100583 4.781380 5.447623 5.307970 4.278237 6.409229 2.954811 4.992812 2.388471 4.676525 3.502476 0.000000 5.030057 5.843928 4.868572 4.016207 2.439196 6.913553 5.647415 4.343625 4.581019 6.297464 6.838879 4.525418 4.244887 4.773356 5.187837 4.277629 6.049804 3.186676 4.980318 2.882764 4.800605 3.846060 1.395344 0.000000 6.140917 5.626992 5.875197 5.835574 2.368190 8.550911 6.804197 5.490371 5.601906 7.835416 7.630227 5.103582 5.618216 5.296941 6.317540 5.428476 7.520685 4.049474 6.244481 3.582576 5.942491 4.716416 1.392837 2.426699 0.000000 3.841123 4.740129 5.543228 4.484816 3.693320 7.717636 5.417422 3.956449 4.639328 6.118539 6.515995 3.846815 4.678620 3.748869 6.123332 5.437528 6.910720 4.392808 6.238104 4.254318 6.151157 5.235237 2.403088 1.393523 2.788597 0.000000 5.206312 4.475789 6.444222 6.161210 3.649598 9.207134 6.611776 5.186740 5.648452 7.686731 7.341852 4.513683 5.949396 4.396397 7.103556 6.379941 8.224433 5.053131 7.283151 4.755767 7.074291 5.901518 2.405126 2.793959 1.394149 2.410053 0.000000 3.952373 3.925535 6.299136 5.571015 4.169891 8.835655 5.937603 4.435058 5.196071 6.865018 6.784034 3.840406 5.531469 3.509630 7.022442 6.389070 7.956727 5.200073 7.286058 5.031062 7.168970 6.122599 2.782247 2.422830 2.420478 1.394253 1.394883 0.000000 2.911049 4.659229 4.019157 2.645926 5.816194 5.958997 2.194521 1.083824 2.203842 2.687346 3.508285 2.178992 2.702902 2.772183 5.035633 5.251417 5.385308 4.869637 6.313720 5.638235 6.938828 6.645078 4.909789 3.905199 5.467735 3.478612 5.165946 4.219924 0.000000 5.377618 5.336421 2.429307 3.278196 5.661903 5.570164 2.223152 2.238694 1.082748 3.518823 2.684820 2.752484 2.156474 4.078213 3.853920 4.551436 4.700711 4.210146 5.923596 5.389221 6.809702 6.594209 5.155060 4.927204 5.478369 5.033833 5.576495 5.364729 3.103984 0.000000 5.955138 7.400638 4.058076 3.515191 8.320836 4.680905 2.156015 3.469890 3.091797 1.094784 2.807468 4.736469 3.313618 5.684712 4.972894 6.064377 4.610548 6.442298 7.030189 7.650990 8.167724 8.449997 7.843611 7.047558 8.539040 7.014559 8.506657 7.780350 3.672671 3.813012 0.000000 4.648911 6.452011 5.173758 4.111013 8.644005 6.083016 2.142243 3.081328 3.520275 1.094393 2.762814 4.133971 4.091102 4.730972 6.194421 7.021009 5.964649 7.141360 8.005201 8.187920 8.969268 9.056627 7.909987 6.942782 8.485740 6.573573 8.180278 7.247889 3.112285 4.343700 1.770276 0.000000 4.784098 6.772923 3.959737 2.476232 7.307493 4.609149 2.180613 2.729295 2.828752 1.089978 3.493411 4.143768 2.786238 4.893711 4.756644 5.453551 4.457123 5.687033 6.333413 6.700821 7.279040 7.447014 6.730782 5.734896 7.528175 5.642733 7.450925 6.567316 2.414500 3.859081 1.771029 1.768861 0.000000 4.792334 5.180762 5.520934 5.327624 8.884061 7.508992 2.151406 3.070657 3.467115 2.815161 1.094745 3.297187 4.729093 3.993147 6.867317 7.755464 7.096208 7.586244 8.994623 8.685020 9.945254 9.813667 8.050075 7.397566 8.237778 6.894977 7.788470 7.105818 3.821157 3.677470 3.205344 2.594260 3.800538 0.000000 6.101441 6.378186 4.545213 4.924147 8.670284 6.435920 2.151588 3.501601 3.078972 2.760973 1.094128 4.080685 4.123411 5.136340 5.841581 6.971130 6.031089 7.016873 8.205727 8.272732 9.305880 9.344970 8.084064 7.585010 8.396554 7.400270 8.229640 7.737145 4.328984 3.093447 2.583818 3.063123 3.780320 1.770370 0.000000 5.191467 4.796306 4.613131 5.031525 7.838973 7.236187 2.184209 2.802416 2.709961 3.494911 1.091446 2.767859 4.119948 3.821476 6.043595 6.895448 6.596874 6.589859 8.236070 7.711527 9.157392 8.934744 7.097595 6.722719 7.165854 6.389714 6.856641 6.461401 3.843906 2.408404 3.793342 3.784521 4.343003 1.769486 1.768508 0.000000 3.854394 2.901346 4.728282 4.812549 6.211027 7.766055 3.002843 2.196752 2.740503 4.448695 3.051825 1.085206 4.057245 2.062367 6.072798 6.395725 6.931426 5.647185 7.726940 6.446180 8.326326 7.768361 5.228150 4.932945 5.055041 4.400329 4.541586 4.186580 3.090690 2.468758 5.149055 4.795146 4.847830 3.460404 3.998606 2.406559 0.000000 8.738938 9.257118 1.994949 3.751672 5.390247 3.087663 5.520494 5.718006 4.316346 5.846373 6.328000 6.680398 3.257011 7.888973 1.093608 2.149348 2.065444 3.060956 2.979099 4.292601 4.229153 4.777128 5.908616 5.993671 6.807788 6.963421 7.674854 7.748553 5.933156 4.248404 5.585726 6.940375 5.633818 7.367316 6.159195 6.388482 6.567962 0.000000 6.563668 6.805363 2.457585 3.176949 2.633206 5.154707 4.877842 4.192945 3.369905 5.678744 5.867700 4.701762 2.727808 5.652542 2.733017 2.162488 4.047903 1.081944 3.405526 2.139597 3.866329 3.394800 2.771456 3.042113 3.612624 4.025033 4.473533 4.651164 4.303507 3.300257 6.017090 6.635654 5.362442 6.775335 6.258709 5.663216 4.644527 3.222564 0.000000 9.514266 10.706769 4.129393 4.332000 5.244097 3.083611 7.244310 7.129182 6.127410 7.172465 8.443158 8.226927 4.693949 9.185497 2.752482 2.160320 2.643238 3.401113 1.084007 3.858458 2.148025 3.400087 6.049896 5.947034 7.307580 7.151774 8.312663 8.250090 6.866835 6.459052 7.075115 8.189977 6.509651 9.342182 8.437027 8.682462 8.428524 3.070461 4.309333 0.000000 10.087553 11.228028 5.851512 5.730807 4.526511 5.434021 8.778869 8.272747 7.544680 8.848684 10.066046 9.146906 6.213087 9.885423 4.685573 3.393874 4.946602 3.868629 2.147314 3.379567 1.083966 2.147594 5.585717 5.681696 6.848065 7.019816 7.988314 8.068600 7.865304 7.855481 8.983428 9.803089 8.075278 10.917585 10.262444 10.187281 9.386247 5.036827 4.950280 2.467000 0.000000 9.108248 9.860000 6.117323 5.942948 2.595898 6.932449 8.646759 7.766518 7.307536 9.041837 9.886135 8.281112 6.284411 8.817332 5.406758 3.880193 6.161214 3.399396 3.412051 2.142843 2.167937 1.083362 3.734207 4.173071 4.838976 5.519977 6.036517 6.328257 7.381377 7.503730 9.423901 9.929469 8.329945 10.684763 10.309205 9.809977 8.470216 5.840964 4.275682 4.304699 2.497941 0.000000 5.368220 6.620816 4.581619 3.445444 2.698605 6.137105 5.614317 4.467761 4.577948 6.028275 6.943824 4.972830 3.935166 5.323158 4.688371 3.715553 5.363290 2.895772 4.248150 2.637110 4.094841 3.348644 2.157144 1.082847 3.407565 2.155398 3.876805 3.404915 3.876456 5.082901 6.714378 6.720462 5.322594 7.525821 7.602065 6.978463 5.475162 5.586447 3.045967 5.146024 4.923954 3.771718 0.000000 7.135665 6.293368 6.326536 6.596857 2.563955 9.071010 7.552291 6.321105 6.272302 8.649735 8.278649 5.887424 6.276297 6.147395 6.695056 5.779758 7.994575 4.393466 6.553341 3.849864 6.185182 4.921132 2.142596 3.400443 1.083896 3.872314 2.166678 3.410703 6.401371 5.997623 9.284903 9.345702 8.391265 8.943221 8.987605 7.723615 5.675574 7.033407 3.987445 7.625928 7.060643 4.965524 4.291292 0.000000 3.172029 4.811869 5.779572 4.341395 4.574047 7.641829 5.191526 3.770833 4.676895 5.683608 6.366853 3.826780 4.721152 3.583870 6.378444 5.807892 6.960752 4.956540 6.556734 4.928253 6.551631 5.791210 3.382747 2.141439 3.872288 1.083710 3.394875 2.153520 3.062018 5.263985 6.645031 6.017350 5.133948 6.622629 7.269312 6.399405 4.602021 7.310639 4.645844 7.373363 7.368528 6.110228 2.470222 4.955952 0.000000 5.660839 4.332797 7.253376 7.115121 4.512470 10.163062 7.245523 5.850009 6.350382 8.415835 7.801166 4.953426 6.805946 4.712258 7.984963 7.318876 9.157128 5.972827 8.256572 5.687455 8.043363 6.839652 3.386494 3.878450 2.146230 3.395192 1.084504 2.154230 5.944468 6.157819 9.239162 8.853833 8.276685 8.195201 8.709848 7.204241 4.835326 8.483448 5.325385 9.292722 8.956664 6.928526 4.961294 2.492573 4.294917 0.000000 3.406027 3.249006 7.022463 6.187701 5.252740 9.557148 6.118784 4.620438 5.620915 7.038383 6.844052 3.811742 6.146023 3.119443 7.855508 7.332012 8.725091 6.192282 8.259840 6.093214 8.189703 7.175694 3.865284 3.403468 3.401512 2.153843 2.153483 1.083039 4.418881 5.813637 8.018910 7.265177 6.815194 7.005211 7.865984 6.522543 4.227740 8.601357 5.589064 9.191636 9.082219 7.375689 4.299005 4.308160 2.484950 2.483747 0.000000 C22H19Br2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3555,-.3883,1.7782;-4.4245,.6761,-1.0685;2.5996,-1.7145,-1.2765;1.9007,-1.6174,.8722;2.5927,3.2444,-.4518;4.8675,-3.3579,.6986;-.6375,-3.0226,-.4411;-.934,-1.5792,-.089;.3075,-1.9085,-.9116;-.219,-3.9483,.6829;-1.4436,-3.708,-1.5272;-2.0297,-.8294,-.7327;1.6362,-1.7297,-.3021;-3.0714,-.2818,-.1098;3.9625,-1.471,-.8833;4.2009,-.0581,-.3555;4.4428,-2.5205,.0316;3.2788,.9418,-.6484;5.3602,.2465,.3615;3.501,2.2337,-.1796;5.5849,1.5541,.7875;4.6516,2.5568,.5295;1.2506,3.034,-.1582;.8377,2.2552,.9234;.3242,3.6931,-.9628;-.5248,2.1413,1.193;-1.0351,3.573,-.6773;-1.4649,2.7968,.399;-.7277,-1.3224,.9436;.272,-1.6913,-1.9718;.417,-4.7519,.2978;-1.1094,-4.4059,1.1251;.3244,-3.4301,1.473;-2.3836,-4.0855,-1.1119;-.8848,-4.5599,-1.9259;-1.6837,-3.0426,-2.3583;-1.9917,-.7193,-1.8116;4.5167,-1.6021,-1.817;2.3792,.7323,-1.2117;6.0838,-.5263,.5943;6.4846,1.7896,1.3442;4.7974,3.5718,.8789;1.5649,1.7454,1.543;.6762,4.2901,-1.7961;-.8473,1.5369,2.0327;-1.7585,4.0836,-1.3035;-2.5221,2.7023,.6143; 0.1876683 0.0850782 0.0672234 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 782 RedAO= T EigKep= 1.21D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 9.23D-07 NBFU= 780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 784 784 784 787 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81213974626 -6278.81213975 1 6.267805095165e+03 -2.226593665328e+04 6.054399466380e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2731 290.15 0.0006 0.000 125 127 0.64927 126 127 -0.26111 -6278.65510489 2 Singlet-A 4.4494 278.65 0.0003 0.000 125 127 0.25255 126 127 0.65126 3 Singlet-A 4.6341 267.55 0.0321 0.000 126 128 0.62883 126 129 -0.25362 4 Singlet-A 4.8709 254.54 0.0094 0.000 126 128 0.28002 126 129 0.63360 5 Singlet-A 4.9346 251.26 0.1490 0.000 126 130 0.68528 6 Singlet-A 5.0953 243.33 0.0130 0.000 122 130 -0.17017 123 128 0.14432 124 130 -0.10209 124 135 0.16700 125 128 -0.25455 126 131 -0.11941 126 132 0.49774 126 133 -0.14988 7 Singlet-A 5.1321 241.59 0.0751 0.000 125 128 0.49844 125 129 0.25277 125 131 -0.19435 125 133 -0.13646 126 132 0.26084 8 Singlet-A 5.1600 240.28 0.0005 0.000 122 127 0.10143 123 127 -0.14275 124 127 0.67782 9 Singlet-A 5.2200 237.52 0.0131 0.000 123 127 -0.10355 125 128 -0.13782 126 131 0.66030 10 Singlet-A 5.3038 233.76 0.0398 0.000 122 130 -0.11137 123 127 -0.31871 123 128 0.21040 124 128 0.13180 125 128 -0.17942 125 129 0.35414 125 131 -0.11634 125 134 -0.15786 126 131 -0.11247 126 132 -0.18632 PT85797.700S 2023-05-11T13:40:01.000 -482.84765 -482.84591 -62.50037 -62.49861 -56.32085 -56.31914 -56.31681 -56.31666 -56.31500 -56.31492 -19.19468 -19.17117 -19.13394 -14.33413 -10.32508 -10.29511 -10.27781 -10.24684 -10.24266 -10.23415 -10.21196 -10.21052 -10.20507 -10.20306 -10.20176 -10.18733 -10.18704 -10.18469 -10.18278 -10.17953 -10.17901 -10.17756 -10.17693 -10.17271 -10.16374 -10.16001 -8.71004 -8.70824 -6.54178 -6.54012 -6.52837 -6.52802 -6.52640 -6.52625 -2.65264 -2.65094 -2.64882 -2.64858 -2.64700 -2.64691 -2.63793 -2.63793 -2.63601 -2.63600 -1.13345 -1.08839 -1.04860 -0.93477 -0.90276 -0.88103 -0.86671 -0.86067 -0.81624 -0.79000 -0.77194 -0.76522 -0.75849 -0.75479 -0.74032 -0.72895 -0.69557 -0.67693 -0.64579 -0.62679 -0.61596 -0.60968 -0.59547 -0.57929 -0.56084 -0.55983 -0.52413 -0.51833 -0.51419 -0.49903 -0.49449 -0.48931 -0.48282 -0.48187 -0.47785 -0.46642 -0.45362 -0.44701 -0.44135 -0.43864 -0.43023 -0.42956 -0.41787 -0.41242 -0.40689 -0.40426 -0.39846 -0.39339 -0.38631 -0.38495 -0.38303 -0.37848 -0.37500 -0.37122 -0.36656 -0.36188 -0.35686 -0.35310 -0.34828 -0.34005 -0.33577 -0.32256 -0.31900 -0.30823 -0.30756 -0.29668 -0.29045 -0.27159 -0.26320 -0.26193 -0.24739 -0.23340 -0.05207 -0.03718 -0.03251 -0.02739 -0.01982 -0.01656 -0.01240 -0.00872 -0.00705 0.00154 0.00679 0.01314 0.01481 0.01673 0.02513 0.02578 0.03290 0.03599 0.03819 0.04226 0.04334 0.04728 0.05200 0.05236 0.05590 0.06155 0.06445 0.06519 0.06851 0.06968 0.07225 0.07703 0.08018 0.08276 0.08672 0.08973 0.09228 0.09440 0.09670 0.09878 0.10297 0.10578 0.10732 0.10898 0.10939 0.11142 0.12001 0.12213 0.12532 0.12694 0.12860 0.13020 0.13254 0.13725 0.13894 0.13984 0.14199 0.14477 0.14587 0.15199 0.15311 0.15610 0.15825 0.15940 0.16226 0.16499 0.16900 0.17099 0.17206 0.17630 0.17746 0.18281 0.18415 0.18735 0.18914 0.19045 0.19285 0.19406 0.19853 0.20227 0.20253 0.20699 0.20781 0.21057 0.21213 0.21426 0.21595 0.21824 0.22236 0.22409 0.22722 0.23042 0.23129 0.23196 0.23447 0.23629 0.23841 0.24287 0.24501 0.24613 0.24648 0.24854 0.25127 0.25331 0.25660 0.25845 0.26127 0.26263 0.26454 0.26763 0.27008 0.27117 0.27247 0.27464 0.27723 0.27809 0.28044 0.28442 0.28691 0.28998 0.29135 0.29184 0.29532 0.29670 0.30372 0.30641 0.30739 0.31271 0.31544 0.31855 0.32046 0.32332 0.32658 0.32957 0.33465 0.33743 0.33948 0.34576 0.34933 0.35421 0.35598 0.35820 0.35984 0.36287 0.36503 0.37056 0.37365 0.37893 0.38296 0.38666 0.39468 0.39791 0.40473 0.40719 0.41203 0.41707 0.41770 0.42146 0.42553 0.43613 0.43854 0.44133 0.45101 0.46301 0.46603 0.47007 0.47572 0.47749 0.48202 0.48793 0.49009 0.50012 0.51018 0.51876 0.52272 0.52426 0.53722 0.54044 0.54384 0.54836 0.55656 0.56157 0.56448 0.57027 0.57321 0.57406 0.57755 0.58362 0.58736 0.58934 0.59087 0.59128 0.59657 0.60297 0.60872 0.61117 0.61406 0.61729 0.62145 0.62719 0.63023 0.63610 0.64442 0.64941 0.65174 0.65409 0.66257 0.66533 0.66712 0.67285 0.67530 0.67850 0.68395 0.68769 0.69157 0.69546 0.69693 0.69928 0.70371 0.70688 0.71009 0.71250 0.71473 0.72060 0.72471 0.73197 0.73781 0.73983 0.74291 0.74313 0.74623 0.75289 0.76082 0.76296 0.76751 0.76946 0.77379 0.77551 0.77821 0.78271 0.79302 0.79549 0.79886 0.80020 0.80346 0.80738 0.81169 0.81518 0.82372 0.82663 0.82999 0.84161 0.84420 0.84699 0.85418 0.85752 0.86090 0.86527 0.87510 0.88195 0.88661 0.89710 0.90157 0.91518 0.92191 0.92521 0.93013 0.93428 0.93697 0.94050 0.94847 0.95246 0.95780 0.96200 0.96810 0.97229 0.97524 0.98092 0.98823 0.99367 1.00871 1.02104 1.02308 1.02994 1.03681 1.04610 1.05177 1.05601 1.06188 1.06637 1.07496 1.08074 1.08837 1.09609 1.10122 1.10163 1.11186 1.11780 1.12328 1.13423 1.13983 1.15027 1.16045 1.16877 1.17523 1.19155 1.19557 1.20406 1.20988 1.21577 1.23727 1.26470 1.28193 1.29304 1.29629 1.31072 1.31463 1.32575 1.32977 1.33914 1.34616 1.35805 1.36772 1.38196 1.39059 1.40254 1.41527 1.42373 1.43765 1.44103 1.45945 1.46093 1.46820 1.47394 1.47508 1.49104 1.50192 1.50997 1.51576 1.52370 1.52531 1.53107 1.53719 1.54606 1.55381 1.55785 1.56652 1.56930 1.57999 1.58281 1.58855 1.59103 1.59825 1.59924 1.60881 1.61401 1.62665 1.63815 1.65097 1.65890 1.66402 1.66698 1.67146 1.67755 1.68061 1.68673 1.69119 1.69951 1.70916 1.71648 1.71952 1.72433 1.73517 1.74006 1.74515 1.75652 1.76416 1.76662 1.76989 1.78661 1.78907 1.80053 1.80425 1.81377 1.82264 1.82985 1.84156 1.84946 1.85503 1.86740 1.87673 1.88171 1.89636 1.90327 1.90685 1.91430 1.91524 1.93244 1.93460 1.94027 1.94487 1.95496 1.95799 1.96160 1.96549 1.98438 1.98766 1.99219 2.00193 2.00529 2.00896 2.01486 2.02005 2.03082 2.03485 2.03829 2.04385 2.05115 2.06020 2.07008 2.07906 2.08062 2.08460 2.08869 2.09678 2.10058 2.10579 2.11637 2.12045 2.13523 2.13731 2.14616 2.16916 2.17552 2.18099 2.18929 2.20680 2.21934 2.23208 2.24207 2.25622 2.27652 2.28634 2.29618 2.34143 2.34313 2.34492 2.35698 2.36170 2.38087 2.40440 2.41323 2.42094 2.42445 2.44887 2.46251 2.46878 2.48220 2.49103 2.49734 2.50615 2.50993 2.51700 2.52782 2.54012 2.55355 2.56679 2.57250 2.59215 2.62413 2.63130 2.63825 2.64821 2.65969 2.66372 2.67275 2.67608 2.69247 2.70321 2.70929 2.71880 2.72679 2.73479 2.73993 2.74547 2.75045 2.75921 2.76647 2.77523 2.77960 2.78196 2.78557 2.78756 2.79783 2.80170 2.81163 2.81431 2.82268 2.82470 2.83436 2.84917 2.85520 2.85914 2.87146 2.88012 2.88152 2.89107 2.90264 2.91641 2.92657 2.93426 2.94388 2.94833 2.95377 2.95824 2.98081 2.98370 2.99325 3.00831 3.01840 3.02393 3.04889 3.06545 3.07204 3.08505 3.09084 3.10252 3.10779 3.12091 3.12698 3.13338 3.14780 3.16612 3.17857 3.18639 3.20190 3.20691 3.21928 3.22209 3.25632 3.27015 3.28986 3.33318 3.35643 3.36845 3.37524 3.38738 3.40230 3.41551 3.45926 3.47650 3.52872 3.54839 3.56215 3.58204 3.61513 3.62779 3.64493 3.65175 3.67260 3.70170 3.71512 3.73757 3.76599 3.79906 3.82444 3.83787 3.84534 3.85348 3.93518 3.99130 4.00254 4.01248 4.02506 4.04004 4.08425 4.10727 4.13518 4.13800 4.14120 4.16292 4.16560 4.17671 4.17965 4.18798 4.20257 4.21119 4.22689 4.24812 4.26251 4.26826 4.31443 4.32280 4.40949 4.52860 4.54974 4.55775 4.58063 4.62905 4.84563 4.85072 5.10041 5.15733 5.16355 5.30834 5.40846 5.44381 5.66107 5.87320 5.89243 6.77859 6.80884 7.58598 7.59845 7.60132 7.64994 7.73040 7.73529 23.55687 23.59028 23.62765 23.76347 23.79733 23.86750 23.88150 23.94467 23.96462 23.96620 23.97314 23.98505 23.99474 24.01454 24.07514 24.07791 24.09309 24.10353 24.18501 24.19739 24.20566 24.33008 35.87341 48.02969 48.05704 49.93401 49.98538 50.02594 289.77962 289.79430 289.79691 289.85335 289.94407 289.954041020 .846461020 .88095 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.004264 0.024443 0.134009 -0.218435 -0.019818 -0.366081 0.487041 0.413645 -0.577016 -0.552948 -0.506997 -0.444103 -0.610515 -0.052302 0.423808 0.901126 -0.046017 0.777618 -0.687572 -0.934288 -0.401584 -0.205719 -0.700476 0.207874 -0.208044 0.219734 -0.389225 0.025763 0.186772 0.207579 0.163726 0.163810 0.160615 0.165407 0.168598 0.151473 0.186180 0.262283 0.179825 0.169366 0.169516 0.164386 0.185004 0.159354 0.156805 0.163112 0.146530 -0.00000 -0.8831 0.1799 -4.6337 4.7205 -193.9971 -199.3082 -184.7207 18.1443 -6.5915 10.7518 -1.3218 -6.6328 7.9546 18.1443 -6.5915 10.7518 -164.9658 11.1603 10.5615 -175.2960 108.0033 -26.1628 -91.8001 5.1440 -36.6051 60.1107 -11223.7420 -6079.8854 -1252.8777 441.2106 -65.6248 276.5761 -17.8054 -99.4940 -43.3161 -3224.1448 -2094.1450 -1190.1667 248.3516 -54.6366 5.8227 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-303 VALENTIN 2023-05-11T00:00:00.000 0 Electronic spectrum Deltamethrin-trans/ CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8121397 RMSD=4.866e-09 PG=C01 [X(C22H19Br2N1O3)] 0 -3.1745030166 0.7754548335 -1.8093749393 0 -4.2383504295 0.3385715869 1.2001068717 0 3.1102629374 1.302174335 0.7939437455 0 2.2671343974 1.0546031591 -1.2900116558 0 2.1077515348 -3.6230136149 0.7008369719 0 5.5153804146 2.1827705897 -1.4831458018 0 0.1331384437 3.0976510673 -0.1008817508 0 -0.4543952593 1.707068816 -0.2277134481 0 0.8779032541 1.893344605 0.4910114894 0 0.6456626921 3.7616045888 -1.3625632621 0 -0.4555618976 4.0693863777 0.9032939597 0 -1.6283034597 1.2823672707 0.5589725739 0 2.1058711949 1.3749353019 -0.1354666186 0 -2.7933572722 0.871843436 0.0619897407 0 4.3734928699 0.7436120857 0.3894907301 0 4.3042332033 -0.7468284856 0.0644742243 0 4.9837634747 1.5438799728 -0.685893552 0 3.2301297754 -1.496025497 0.5341880758 0 5.3353268912 -1.3684509186 -0.6436347978 0 3.1717939811 -2.8577603514 0.2505324797 0 5.2792965383 -2.7400100255 -0.8827791774 0 4.1914081422 -3.4945250264 -0.4467383419 0 0.8139128836 -3.1936796214 0.4303904965 0 0.4867821799 -2.5026844251 -0.7368692498 0 -0.1664123441 -3.541878032 1.3565202393 0 -0.8438297188 -2.1597885936 -0.9688205605 0 -1.4938318733 -3.1958007699 1.1078426494 0 -1.8375624818 -2.5031691498 -0.0531096321 0 -0.3684602383 1.2771044437 -1.2188844601 0 0.871012097 1.8330470741 1.5720569537 0 1.4464520429 4.4685564066 -1.122756563 0 -0.1684501444 4.3216454157 -1.8329577536 0 1.0281265386 3.0442671572 -2.0886488338 0 -1.3317286919 4.5650646895 0.4730588204 0 0.2797400165 4.8403316332 1.1524756885 0 -0.7629798903 3.5833242956 1.8309216283 0 -1.5416483085 1.3142176418 1.6402446097 0 5.0021577337 0.8881134361 1.2725983375 0 2.4253248877 -1.0388290212 1.0944222104 0 6.1758706237 -0.7924225323 -1.0134299919 0 6.0796910605 -3.2216341034 -1.4326792424 0 4.1186000517 -4.5561818396 -0.6498558715 0 1.255615543 -2.2350824755 -1.4509019709 0 0.1192746667 -4.0780550011 2.2541440911 0 -1.0997408841 -1.6230540077 -1.8748303318 0 -2.2586610553 -3.4639460074 1.8284559609 0 -2.8693228163 -2.2320197238 -0.2399853211 Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1745,.7755,-1.8094;-4.2383,.3386,1.2001;3.1103,1.3022,.7939;2.2671,1.0546,-1.29;2.1078,-3.623,.7008;5.5154,2.1828,-1.4831;.1331,3.0977,-.1009;-.4544,1.7071,-.2277;.8779,1.8933,.491;.6457,3.7616,-1.3626;-.4556,4.0694,.9033;-1.6283,1.2824,.559;2.1059,1.3749,-.1355;-2.7934,.8718,.062;4.3735,.7436,.3895;4.3042,-.7468,.0645;4.9838,1.5439,-.6859;3.2301,-1.496,.5342;5.3353,-1.3685,-.6436;3.1718,-2.8578,.2505;5.2793,-2.74,-.8828;4.1914,-3.4945,-.4467;.8139,-3.1937,.4304;.4868,-2.5027,-.7369;-.1664,-3.5419,1.3565;-.8438,-2.1598,-.9688;-1.4938,-3.1958,1.1078;-1.8376,-2.5032,-.0531;-.3685,1.2771,-1.2189;.871,1.833,1.5721;1.4465,4.4686,-1.1228;-.1684,4.3216,-1.833;1.0281,3.0443,-2.0886;-1.3317,4.5651,.4731;.2797,4.8403,1.1525;-.763,3.5833,1.8309;-1.5416,1.3142,1.6402;5.0022,.8881,1.2726;2.4253,-1.0388,1.0944;6.1759,-.7924,-1.0134;6.0797,-3.2216,-1.4327;4.1186,-4.5562,-.6499;1.2556,-2.2351,-1.4509;.1193,-4.0781,2.2541;-1.0997,-1.6231,-1.8748;-2.2587,-3.4639,1.8285;-2.8693,-2.232,-.24; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin-trans/gaussian/octan #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 Deltamethrin-trans/ CONF6 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 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1487 A 1315 A 1315 1949 1487 126 126 3664.9835769154 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0615135342 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.221742 0.000000 6.822975 7.422642 0.000000 5.473489 7.002480 2.261643 0.000000 7.317780 7.497762 5.027044 5.086156 0.000000 8.809145 10.282810 3.427124 3.444004 7.077347 0.000000 4.387714 5.330573 3.589947 3.184653 7.050474 5.631713 0.000000 3.281546 4.269634 3.730216 2.993478 5.986366 6.118874 1.514926 0.000000 4.792020 5.394088 2.329094 2.409459 5.655684 5.048491 1.534720 1.525216 0.000000 4.869332 6.491380 4.095555 3.156310 7.805633 5.120684 1.515043 2.592128 2.641982 0.000000 5.059763 5.321331 4.514923 4.616555 8.110770 6.701236 1.516313 2.619107 2.585201 2.538018 0.000000 2.873458 2.848534 4.744430 4.317992 6.167738 7.484196 2.614066 1.475570 2.580501 3.874253 3.043248 0.000000 5.571687 6.565589 1.370365 1.208964 5.067435 3.754143 2.619279 2.583367 1.472796 3.055187 3.860056 3.799326 0.000000 1.912216 1.915123 5.964367 5.241172 6.680773 8.552257 3.680370 2.500454 3.834798 4.712423 4.049365 1.331492 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3.653250 4.964871 7.821291 7.285660 6.536631 7.998234 9.080008 8.122383 5.249941 8.894145 3.817692 2.412636 4.298583 2.784668 1.393379 2.395794 0.000000 8.622422 9.405613 5.071143 5.010839 2.382239 5.921041 7.748933 6.977682 6.394359 8.127882 8.979403 7.595999 5.306411 8.252934 4.323684 2.797124 5.105933 2.424927 2.422294 1.389701 1.393889 0.000000 6.056240 6.212457 5.061432 4.808279 1.389780 7.394027 6.350319 5.104806 5.087788 7.184634 7.388324 5.100583 4.781380 5.447623 5.307970 4.278237 6.409229 2.954811 4.992812 2.388471 4.676525 3.502476 0.000000 5.030057 5.843928 4.868572 4.016207 2.439196 6.913553 5.647415 4.343625 4.581019 6.297464 6.838879 4.525418 4.244887 4.773356 5.187837 4.277629 6.049804 3.186676 4.980318 2.882764 4.800605 3.846060 1.395344 0.000000 6.140917 5.626992 5.875197 5.835574 2.368190 8.550911 6.804197 5.490371 5.601906 7.835416 7.630227 5.103582 5.618216 5.296941 6.317540 5.428476 7.520685 4.049474 6.244481 3.582576 5.942491 4.716416 1.392837 2.426699 0.000000 3.841123 4.740129 5.543228 4.484816 3.693320 7.717636 5.417422 3.956449 4.639328 6.118539 6.515995 3.846815 4.678620 3.748869 6.123332 5.437528 6.910720 4.392808 6.238104 4.254318 6.151157 5.235237 2.403088 1.393523 2.788597 0.000000 5.206312 4.475789 6.444222 6.161210 3.649598 9.207134 6.611776 5.186740 5.648452 7.686731 7.341852 4.513683 5.949396 4.396397 7.103556 6.379941 8.224433 5.053131 7.283151 4.755767 7.074291 5.901518 2.405126 2.793959 1.394149 2.410053 0.000000 3.952373 3.925535 6.299136 5.571015 4.169891 8.835655 5.937603 4.435058 5.196071 6.865018 6.784034 3.840406 5.531469 3.509630 7.022442 6.389070 7.956727 5.200073 7.286058 5.031062 7.168970 6.122599 2.782247 2.422830 2.420478 1.394253 1.394883 0.000000 2.911049 4.659229 4.019157 2.645926 5.816194 5.958997 2.194521 1.083824 2.203842 2.687346 3.508285 2.178992 2.702902 2.772183 5.035633 5.251417 5.385308 4.869637 6.313720 5.638235 6.938828 6.645078 4.909789 3.905199 5.467735 3.478612 5.165946 4.219924 0.000000 5.377618 5.336421 2.429307 3.278196 5.661903 5.570164 2.223152 2.238694 1.082748 3.518823 2.684820 2.752484 2.156474 4.078213 3.853920 4.551436 4.700711 4.210146 5.923596 5.389221 6.809702 6.594209 5.155060 4.927204 5.478369 5.033833 5.576495 5.364729 3.103984 0.000000 5.955138 7.400638 4.058076 3.515191 8.320836 4.680905 2.156015 3.469890 3.091797 1.094784 2.807468 4.736469 3.313618 5.684712 4.972894 6.064377 4.610548 6.442298 7.030189 7.650990 8.167724 8.449997 7.843611 7.047558 8.539040 7.014559 8.506657 7.780350 3.672671 3.813012 0.000000 4.648911 6.452011 5.173758 4.111013 8.644005 6.083016 2.142243 3.081328 3.520275 1.094393 2.762814 4.133971 4.091102 4.730972 6.194421 7.021009 5.964649 7.141360 8.005201 8.187920 8.969268 9.056627 7.909987 6.942782 8.485740 6.573573 8.180278 7.247889 3.112285 4.343700 1.770276 0.000000 4.784098 6.772923 3.959737 2.476232 7.307493 4.609149 2.180613 2.729295 2.828752 1.089978 3.493411 4.143768 2.786238 4.893711 4.756644 5.453551 4.457123 5.687033 6.333413 6.700821 7.279040 7.447014 6.730782 5.734896 7.528175 5.642733 7.450925 6.567316 2.414500 3.859081 1.771029 1.768861 0.000000 4.792334 5.180762 5.520934 5.327624 8.884061 7.508992 2.151406 3.070657 3.467115 2.815161 1.094745 3.297187 4.729093 3.993147 6.867317 7.755464 7.096208 7.586244 8.994623 8.685020 9.945254 9.813667 8.050075 7.397566 8.237778 6.894977 7.788470 7.105818 3.821157 3.677470 3.205344 2.594260 3.800538 0.000000 6.101441 6.378186 4.545213 4.924147 8.670284 6.435920 2.151588 3.501601 3.078972 2.760973 1.094128 4.080685 4.123411 5.136340 5.841581 6.971130 6.031089 7.016873 8.205727 8.272732 9.305880 9.344970 8.084064 7.585010 8.396554 7.400270 8.229640 7.737145 4.328984 3.093447 2.583818 3.063123 3.780320 1.770370 0.000000 5.191467 4.796306 4.613131 5.031525 7.838973 7.236187 2.184209 2.802416 2.709961 3.494911 1.091446 2.767859 4.119948 3.821476 6.043595 6.895448 6.596874 6.589859 8.236070 7.711527 9.157392 8.934744 7.097595 6.722719 7.165854 6.389714 6.856641 6.461401 3.843906 2.408404 3.793342 3.784521 4.343003 1.769486 1.768508 0.000000 3.854394 2.901346 4.728282 4.812549 6.211027 7.766055 3.002843 2.196752 2.740503 4.448695 3.051825 1.085206 4.057245 2.062367 6.072798 6.395725 6.931426 5.647185 7.726940 6.446180 8.326326 7.768361 5.228150 4.932945 5.055041 4.400329 4.541586 4.186580 3.090690 2.468758 5.149055 4.795146 4.847830 3.460404 3.998606 2.406559 0.000000 8.738938 9.257118 1.994949 3.751672 5.390247 3.087663 5.520494 5.718006 4.316346 5.846373 6.328000 6.680398 3.257011 7.888973 1.093608 2.149348 2.065444 3.060956 2.979099 4.292601 4.229153 4.777128 5.908616 5.993671 6.807788 6.963421 7.674854 7.748553 5.933156 4.248404 5.585726 6.940375 5.633818 7.367316 6.159195 6.388482 6.567962 0.000000 6.563668 6.805363 2.457585 3.176949 2.633206 5.154707 4.877842 4.192945 3.369905 5.678744 5.867700 4.701762 2.727808 5.652542 2.733017 2.162488 4.047903 1.081944 3.405526 2.139597 3.866329 3.394800 2.771456 3.042113 3.612624 4.025033 4.473533 4.651164 4.303507 3.300257 6.017090 6.635654 5.362442 6.775335 6.258709 5.663216 4.644527 3.222564 0.000000 9.514266 10.706769 4.129393 4.332000 5.244097 3.083611 7.244310 7.129182 6.127410 7.172465 8.443158 8.226927 4.693949 9.185497 2.752482 2.160320 2.643238 3.401113 1.084007 3.858458 2.148025 3.400087 6.049896 5.947034 7.307580 7.151774 8.312663 8.250090 6.866835 6.459052 7.075115 8.189977 6.509651 9.342182 8.437027 8.682462 8.428524 3.070461 4.309333 0.000000 10.087553 11.228028 5.851512 5.730807 4.526511 5.434021 8.778869 8.272747 7.544680 8.848684 10.066046 9.146906 6.213087 9.885423 4.685573 3.393874 4.946602 3.868629 2.147314 3.379567 1.083966 2.147594 5.585717 5.681696 6.848065 7.019816 7.988314 8.068600 7.865304 7.855481 8.983428 9.803089 8.075278 10.917585 10.262444 10.187281 9.386247 5.036827 4.950280 2.467000 0.000000 9.108248 9.860000 6.117323 5.942948 2.595898 6.932449 8.646759 7.766518 7.307536 9.041837 9.886135 8.281112 6.284411 8.817332 5.406758 3.880193 6.161214 3.399396 3.412051 2.142843 2.167937 1.083362 3.734207 4.173071 4.838976 5.519977 6.036517 6.328257 7.381377 7.503730 9.423901 9.929469 8.329945 10.684763 10.309205 9.809977 8.470216 5.840964 4.275682 4.304699 2.497941 0.000000 5.368220 6.620816 4.581619 3.445444 2.698605 6.137105 5.614317 4.467761 4.577948 6.028275 6.943824 4.972830 3.935166 5.323158 4.688371 3.715553 5.363290 2.895772 4.248150 2.637110 4.094841 3.348644 2.157144 1.082847 3.407565 2.155398 3.876805 3.404915 3.876456 5.082901 6.714378 6.720462 5.322594 7.525821 7.602065 6.978463 5.475162 5.586447 3.045967 5.146024 4.923954 3.771718 0.000000 7.135665 6.293368 6.326536 6.596857 2.563955 9.071010 7.552291 6.321105 6.272302 8.649735 8.278649 5.887424 6.276297 6.147395 6.695056 5.779758 7.994575 4.393466 6.553341 3.849864 6.185182 4.921132 2.142596 3.400443 1.083896 3.872314 2.166678 3.410703 6.401371 5.997623 9.284903 9.345702 8.391265 8.943221 8.987605 7.723615 5.675574 7.033407 3.987445 7.625928 7.060643 4.965524 4.291292 0.000000 3.172029 4.811869 5.779572 4.341395 4.574047 7.641829 5.191526 3.770833 4.676895 5.683608 6.366853 3.826780 4.721152 3.583870 6.378444 5.807892 6.960752 4.956540 6.556734 4.928253 6.551631 5.791210 3.382747 2.141439 3.872288 1.083710 3.394875 2.153520 3.062018 5.263985 6.645031 6.017350 5.133948 6.622629 7.269312 6.399405 4.602021 7.310639 4.645844 7.373363 7.368528 6.110228 2.470222 4.955952 0.000000 5.660839 4.332797 7.253376 7.115121 4.512470 10.163062 7.245523 5.850009 6.350382 8.415835 7.801166 4.953426 6.805946 4.712258 7.984963 7.318876 9.157128 5.972827 8.256572 5.687455 8.043363 6.839652 3.386494 3.878450 2.146230 3.395192 1.084504 2.154230 5.944468 6.157819 9.239162 8.853833 8.276685 8.195201 8.709848 7.204241 4.835326 8.483448 5.325385 9.292722 8.956664 6.928526 4.961294 2.492573 4.294917 0.000000 3.406027 3.249006 7.022463 6.187701 5.252740 9.557148 6.118784 4.620438 5.620915 7.038383 6.844052 3.811742 6.146023 3.119443 7.855508 7.332012 8.725091 6.192282 8.259840 6.093214 8.189703 7.175694 3.865284 3.403468 3.401512 2.153843 2.153483 1.083039 4.418881 5.813637 8.018910 7.265177 6.815194 7.005211 7.865984 6.522543 4.227740 8.601357 5.589064 9.191636 9.082219 7.375689 4.299005 4.308160 2.484950 2.483747 0.000000 C22H19Br2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3555,-.3883,1.7782;-4.4245,.6761,-1.0685;2.5996,-1.7145,-1.2765;1.9007,-1.6174,.8722;2.5927,3.2444,-.4518;4.8675,-3.3579,.6986;-.6375,-3.0226,-.4411;-.934,-1.5792,-.089;.3075,-1.9085,-.9116;-.219,-3.9483,.6829;-1.4436,-3.708,-1.5272;-2.0297,-.8294,-.7327;1.6362,-1.7297,-.3021;-3.0714,-.2818,-.1098;3.9625,-1.471,-.8833;4.2009,-.0581,-.3555;4.4428,-2.5205,.0316;3.2788,.9418,-.6484;5.3602,.2465,.3615;3.501,2.2337,-.1796;5.5849,1.5541,.7875;4.6516,2.5568,.5295;1.2506,3.034,-.1582;.8377,2.2552,.9234;.3242,3.6931,-.9628;-.5248,2.1413,1.193;-1.0351,3.573,-.6773;-1.4649,2.7968,.399;-.7277,-1.3224,.9436;.272,-1.6913,-1.9718;.417,-4.7519,.2978;-1.1094,-4.4059,1.1251;.3244,-3.4301,1.473;-2.3836,-4.0855,-1.1119;-.8848,-4.5599,-1.9259;-1.6837,-3.0426,-2.3583;-1.9917,-.7193,-1.8116;4.5167,-1.6021,-1.817;2.3792,.7323,-1.2117;6.0838,-.5263,.5943;6.4846,1.7896,1.3442;4.7974,3.5718,.8789;1.5649,1.7454,1.543;.6762,4.2901,-1.7961;-.8473,1.5369,2.0327;-1.7585,4.0836,-1.3035;-2.5221,2.7023,.6143; 0.1876683 0.0850782 0.0672234 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1315 RedAO= T EigKep= 1.22D-06 NBF= 1315 NBsUse= 1309 1.00D-06 EigRej= 9.78D-07 NBFU= 1309 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= 1436 1427 1427 1432 1436 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81750146493 -6278.89713435839 -0.079632893467 -6278.89699395993 0.000140398464 -6278.89747951264 -0.000485552710 -6278.89758171903 -0.000102206390 -6278.89758856136 -0.000006842329 -6278.89758955362 -0.000000992264 -6278.89758960564 -0.000000052023 -6278.89758962372 -0.000000018072 -6278.89758962445 -0.000000000739 -6278.89758962433 0.000000000120 -6278.89758962475 -0.000000000413 -6278.89758962 12 6.267501420345e+03 -2.226616676304e+04 6.054847801080e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242261460 LenY= 4240048804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT77693.200S 2023-05-11T14:34:06.000 -482.84520 -482.84343 -62.49806 -62.49630 -56.31833 -56.31662 -56.31449 -56.31434 -56.31267 -56.31259 -19.19346 -19.17058 -19.13169 -14.33153 -10.32139 -10.29267 -10.27584 -10.24461 -10.24073 -10.23220 -10.21071 -10.20875 -10.20304 -10.20136 -10.19991 -10.18542 -10.18534 -10.18289 -10.18093 -10.17810 -10.17750 -10.17587 -10.17529 -10.17111 -10.16250 -10.15870 -8.70907 -8.70734 -6.53967 -6.53807 -6.52797 -6.52757 -6.52606 -6.52588 -2.65076 -2.64912 -2.64742 -2.64713 -2.64565 -2.64553 -2.63774 -2.63773 -2.63589 -2.63589 -1.12897 -1.08514 -1.04433 -0.93052 -0.90064 -0.87864 -0.86388 -0.85859 -0.81362 -0.78813 -0.76974 -0.76346 -0.75644 -0.75313 -0.73870 -0.72714 -0.69483 -0.67481 -0.64367 -0.62491 -0.61436 -0.60739 -0.59375 -0.57752 -0.55920 -0.55813 -0.52252 -0.51679 -0.51247 -0.49747 -0.49283 -0.48763 -0.48116 -0.48011 -0.47628 -0.46488 -0.45166 -0.44583 -0.44032 -0.43715 -0.42894 -0.42838 -0.41692 -0.41108 -0.40611 -0.40333 -0.39723 -0.39219 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0.23643 0.23759 0.23797 0.24068 0.24126 0.24306 0.24764 0.24864 0.25064 0.25280 0.25382 0.25653 0.25826 0.26019 0.26108 0.26382 0.26501 0.26764 0.26999 0.27088 0.27451 0.27526 0.27959 0.27985 0.28127 0.28406 0.28848 0.29025 0.29328 0.29625 0.29916 0.30213 0.30527 0.30545 0.30930 0.31133 0.31506 0.31827 0.31887 0.32059 0.32422 0.32644 0.32751 0.33038 0.33444 0.33664 0.33918 0.34037 0.34202 0.34392 0.34572 0.34962 0.35260 0.35730 0.36351 0.36675 0.36768 0.36876 0.37359 0.37471 0.37620 0.38182 0.38546 0.38653 0.39407 0.39461 0.39794 0.40177 0.40715 0.41198 0.41503 0.41752 0.42266 0.42549 0.42662 0.43041 0.43493 0.43736 0.44123 0.44264 0.44659 0.44955 0.45280 0.45626 0.45769 0.46011 0.46484 0.46704 0.47121 0.47373 0.47731 0.48033 0.48243 0.48669 0.48954 0.49215 0.49676 0.50345 0.50601 0.50953 0.51055 0.51595 0.51728 0.52171 0.52519 0.52772 0.53096 0.53490 0.53517 0.54255 0.54316 0.54689 0.54799 0.55354 0.55806 0.56213 0.56332 0.56731 0.56950 0.57013 0.57410 0.57593 0.57719 0.57941 0.58063 0.58399 0.58597 0.58846 0.59257 0.59389 0.59700 0.59831 0.59969 0.60067 0.60293 0.60471 0.61428 0.61716 0.61963 0.62229 0.62385 0.62768 0.63085 0.63110 0.63234 0.63601 0.64256 0.64583 0.64779 0.65155 0.65370 0.65496 0.65793 0.66094 0.66570 0.66654 0.67194 0.67839 0.67861 0.68185 0.68418 0.68959 0.69185 0.69422 0.69610 0.69841 0.70721 0.70966 0.71379 0.71838 0.72447 0.72617 0.72800 0.72895 0.73621 0.74027 0.74220 0.74388 0.74544 0.75125 0.75780 0.76104 0.76246 0.77074 0.77386 0.77531 0.77627 0.78197 0.78459 0.78932 0.79381 0.79699 0.80010 0.80644 0.81005 0.81310 0.82052 0.82564 0.82658 0.82910 0.83386 0.83691 0.84027 0.84773 0.85320 0.85704 0.85942 0.86431 0.86702 0.86869 0.87548 0.88026 0.88459 0.89101 0.89359 0.89827 0.90474 0.90732 0.91375 0.91605 0.92158 0.92740 0.93076 0.93807 0.94191 0.94509 0.95337 0.95443 0.95515 0.96033 0.96853 0.97475 0.97703 0.98008 0.98333 0.99151 0.99426 0.99687 1.00039 1.00068 1.00904 1.01680 1.01947 1.02583 1.02612 1.03303 1.03886 1.03936 1.04342 1.04680 1.05158 1.05790 1.06525 1.06835 1.06982 1.07472 1.07724 1.07977 1.09001 1.09048 1.09624 1.10122 1.10594 1.10879 1.11126 1.12002 1.12418 1.12849 1.13364 1.14026 1.14305 1.14497 1.15094 1.15218 1.15584 1.15954 1.16444 1.16627 1.17241 1.17432 1.18214 1.18857 1.19310 1.19537 1.19848 1.20136 1.20636 1.20932 1.21522 1.21992 1.22151 1.22634 1.22878 1.23583 1.23666 1.24177 1.24603 1.24673 1.25143 1.25393 1.25538 1.25907 1.26666 1.26674 1.26954 1.28344 1.28447 1.28670 1.28773 1.29034 1.29146 1.29531 1.30558 1.30905 1.31179 1.31233 1.31898 1.32358 1.32887 1.33389 1.33796 1.34025 1.34867 1.35595 1.35889 1.36390 1.36679 1.36979 1.37090 1.37475 1.38140 1.38547 1.38568 1.38990 1.39342 1.39723 1.40303 1.40531 1.40606 1.41307 1.41340 1.41787 1.41854 1.42013 1.42518 1.42726 1.42996 1.43514 1.43760 1.44280 1.44697 1.45249 1.45649 1.45867 1.46156 1.46298 1.46889 1.47260 1.47645 1.48078 1.48454 1.48542 1.48946 1.49527 1.49763 1.50264 1.50752 1.50935 1.51656 1.52263 1.52729 1.53047 1.53456 1.54144 1.54549 1.55258 1.55669 1.55901 1.56447 1.56901 1.58022 1.58257 1.58516 1.59347 1.59681 1.59826 1.60430 1.61040 1.61184 1.62103 1.62197 1.62735 1.63243 1.63420 1.64036 1.64420 1.64685 1.65092 1.65878 1.66163 1.66695 1.67584 1.67590 1.68847 1.69025 1.69429 1.69753 1.70457 1.71797 1.72199 1.72876 1.73405 1.73678 1.74224 1.75444 1.75907 1.76028 1.77107 1.77849 1.78056 1.78259 1.78990 1.79931 1.80240 1.80643 1.81048 1.81432 1.82025 1.83525 1.83960 1.84781 1.85258 1.85580 1.86387 1.87456 1.87607 1.88879 1.89682 1.89865 1.90293 1.90677 1.91452 1.91935 1.93208 1.93859 1.94142 1.94401 1.95358 1.96201 1.96717 1.97263 1.98380 1.99690 1.99813 2.01030 2.01480 2.01763 2.02793 2.03692 2.04514 2.04741 2.05249 2.05582 2.06939 2.07261 2.08191 2.08992 2.09594 2.11132 2.11353 2.12574 2.13204 2.13842 2.14313 2.14527 2.15987 2.16177 2.16639 2.17017 2.17558 2.17695 2.18602 2.19212 2.19915 2.21403 2.21964 2.22587 2.22995 2.24615 2.24684 2.26095 2.26985 2.27686 2.28446 2.29497 2.30893 2.31824 2.32291 2.33876 2.34899 2.35936 2.37716 2.38216 2.38914 2.40003 2.40600 2.40705 2.42352 2.42620 2.43682 2.44151 2.45164 2.45397 2.46260 2.46913 2.48621 2.49303 2.50015 2.50749 2.50977 2.52465 2.53026 2.54288 2.54543 2.55538 2.58511 2.59907 2.60722 2.63331 2.64478 2.65376 2.66380 2.67551 2.69049 2.69954 2.71127 2.71796 2.72170 2.74489 2.75725 2.77382 2.77670 2.78458 2.79149 2.80203 2.80412 2.80956 2.81095 2.81543 2.82452 2.82910 2.83724 2.84400 2.85276 2.85562 2.86500 2.86972 2.87615 2.88512 2.88944 2.89534 2.89895 2.90708 2.91150 2.91831 2.92656 2.92903 2.93567 2.93931 2.94138 2.94552 2.95137 2.95760 2.96269 2.96392 2.97180 2.97445 2.97811 2.98121 2.98997 2.99372 3.00264 3.01059 3.01735 3.02404 3.02997 3.03386 3.04012 3.04690 3.05537 3.05975 3.06576 3.07682 3.08930 3.09253 3.09715 3.09913 3.10068 3.11190 3.12579 3.12939 3.13417 3.13747 3.14471 3.15119 3.15662 3.16636 3.16729 3.17847 3.17920 3.19352 3.19795 3.20537 3.21111 3.21875 3.22156 3.22302 3.23498 3.23917 3.24119 3.25164 3.25628 3.25996 3.26247 3.26748 3.27159 3.27864 3.28773 3.29337 3.29776 3.30344 3.31231 3.31645 3.31950 3.32507 3.32784 3.33568 3.33865 3.34246 3.35542 3.35796 3.36336 3.37358 3.37642 3.38311 3.38799 3.39844 3.40417 3.40777 3.41434 3.41684 3.42117 3.42727 3.43571 3.43703 3.45239 3.45467 3.45896 3.46628 3.46835 3.48646 3.49321 3.49461 3.49983 3.50353 3.50971 3.51942 3.52400 3.53717 3.54064 3.54684 3.55585 3.56005 3.56385 3.56739 3.57740 3.58620 3.59433 3.59914 3.60133 3.60845 3.61469 3.62203 3.62659 3.63987 3.64938 3.65381 3.66301 3.66570 3.66734 3.67343 3.67694 3.68390 3.68796 3.69456 3.69766 3.70260 3.70658 3.71184 3.72465 3.72800 3.73983 3.74561 3.75713 3.76139 3.76758 3.78993 3.79294 3.79572 3.80342 3.80593 3.81586 3.82352 3.82739 3.83633 3.85478 3.85587 3.86071 3.87134 3.87575 3.88717 3.89667 3.90120 3.91788 3.92833 3.93857 3.95668 3.97416 3.98481 3.99619 4.00865 4.01662 4.03354 4.04039 4.04923 4.05130 4.07725 4.09526 4.10106 4.11616 4.13829 4.14925 4.17376 4.17865 4.19159 4.19399 4.20196 4.21141 4.21408 4.21529 4.23181 4.24147 4.24569 4.25615 4.26486 4.28160 4.28735 4.29584 4.30040 4.30932 4.31762 4.32885 4.33812 4.33922 4.34089 4.34759 4.35081 4.35907 4.36222 4.36651 4.37074 4.37809 4.38929 4.39142 4.39843 4.40107 4.40456 4.41460 4.41702 4.42871 4.43266 4.45081 4.46205 4.46694 4.47436 4.48057 4.48957 4.49580 4.51136 4.51219 4.51685 4.51941 4.52680 4.53398 4.55286 4.55579 4.56805 4.57380 4.57691 4.57890 4.58343 4.58885 4.59321 4.60430 4.61213 4.62036 4.62937 4.63935 4.64605 4.66718 4.67645 4.69309 4.70463 4.71409 4.73118 4.73429 4.74307 4.76348 4.77916 4.78435 4.79560 4.80994 4.81520 4.84359 4.84514 4.86864 4.88606 4.89968 4.91737 4.94867 4.96611 4.97111 5.00450 5.01822 5.02573 5.08789 5.10498 5.14414 5.17657 5.19045 5.19854 5.23879 5.25722 5.29271 5.32662 5.33227 5.35764 5.38142 5.38645 5.41502 5.44609 5.47833 5.48785 5.50347 5.53177 5.54367 5.56738 5.57677 5.58587 5.62106 5.63160 5.63721 5.66336 5.68518 5.70061 5.71481 5.73597 5.75299 5.78102 5.79049 5.80600 5.80784 5.84065 5.85072 5.85720 5.89653 5.90560 5.91520 5.93416 5.93737 5.95341 5.97187 5.98233 5.99662 6.01927 6.03947 6.05097 6.11621 6.16088 6.21390 6.23164 6.27168 6.36903 6.46110 6.47768 6.60759 6.64655 6.69173 6.78089 6.81766 6.93010 6.94192 6.96733 7.02197 7.06911 7.08882 7.10088 7.11125 7.11557 7.14498 7.15575 7.16543 7.17879 7.18778 7.19600 7.19911 7.21356 7.22062 7.22832 7.23515 7.25184 7.27172 7.28340 7.28595 7.29929 7.31210 7.31998 7.32659 7.32968 7.33824 7.34897 7.35666 7.35916 7.36625 7.38670 7.39457 7.41391 7.43878 7.44692 7.45297 7.46038 7.46461 7.47420 7.48092 7.48914 7.49451 7.50695 7.51391 7.54807 7.55649 7.56666 7.58835 7.59670 7.62455 7.63467 7.63698 7.64777 7.65337 7.65863 7.66353 7.68329 7.69061 7.69999 7.70777 7.72047 7.72531 7.74223 7.75074 7.76227 7.77999 7.82311 7.86607 7.87230 7.87871 7.89104 7.91336 7.92792 7.94700 7.95482 7.96106 7.96580 7.97308 7.97975 7.98639 8.01631 8.02348 8.03696 8.04234 8.06470 8.10038 8.10848 8.12626 8.13439 8.14474 8.15780 8.19302 8.21321 8.22893 8.28206 8.28505 8.29775 8.30174 8.31830 8.32471 8.38420 8.40681 8.45947 8.46259 8.49116 8.53145 8.58484 8.59566 8.62799 8.70035 8.71592 8.72220 8.74567 8.74980 8.75583 8.77978 8.82129 8.82651 8.87489 8.87694 8.91603 8.97319 9.04322 9.10810 9.38416 9.39866 10.20798 10.21272 10.88886 10.90040 11.18253 14.44640 14.44978 14.46522 14.47883 14.49424 14.49862 14.57609 14.63228 14.70691 14.82829 14.97603 15.05668 15.10858 15.12213 15.21422 24.00526 24.07298 24.08956 24.33834 24.45148 24.57464 24.59747 24.67354 24.74578 24.96770 24.97709 24.98493 24.98790 25.18116 25.24729 25.38403 25.39572 25.40900 25.41723 25.71957 25.80495 25.81182 37.01509 48.20450 48.23599 50.25953 50.29686 50.51457 289.86168 289.88062 289.92610 289.97449 290.25739 290.432601021 .062481021 .10267 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.051653 -0.041794 -0.615107 -0.727365 -0.825187 -1.178545 0.426710 -0.102241 -0.315060 -0.546340 -0.510348 -0.100669 0.592405 0.064843 0.696608 0.771884 0.775051 -0.382804 -0.383122 0.415923 -0.147665 -0.448509 0.362058 -0.432235 -0.241526 0.411188 -0.211157 -0.286616 0.165350 0.137401 0.156208 0.153131 0.171863 0.158991 0.153361 0.157642 0.176239 0.189633 0.172112 0.161250 0.154946 0.165308 0.173978 0.158127 0.139611 0.151109 0.135017 -0.00000 -0.8748 0.3065 -4.7125 4.8028 -194.3156 -198.6177 -184.4775 18.8597 -7.0898 10.8635 -1.8453 -6.1474 7.9927 18.8597 -7.0898 10.8635 -168.8112 14.4438 9.6182 -173.8490 108.1881 -27.1467 -89.7868 4.9453 -36.6815 59.1067 -11242.6715 -6065.5241 -1254.3799 455.2197 -81.2628 284.6512 -16.0186 -99.1339 -41.6624 -3220.6429 -2093.5897 -1188.7395 247.1814 -59.4587 5.5436 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-303 VALENTIN 2023-05-11T00:00:00.000 0 Single Point Deltamethrin-trans/ CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8975896 RMSD=4.138e-09 Dipole=-0.2392167,0.2020522,1.8634433 Quadrupole=-5.8015648,2.9622342,2.8393306,-11.9856928,9.1919859,8.0790501 PG=C01 [X(C22H19Br2N1O3)] 0 -3.1745030166 0.7754548335 -1.8093749393 0 -4.2383504295 0.3385715869 1.2001068717 0 3.1102629374 1.302174335 0.7939437455 0 2.2671343974 1.0546031591 -1.2900116558 0 2.1077515348 -3.6230136149 0.7008369719 0 5.5153804146 2.1827705897 -1.4831458018 0 0.1331384437 3.0976510673 -0.1008817508 0 -0.4543952593 1.707068816 -0.2277134481 0 0.8779032541 1.893344605 0.4910114894 0 0.6456626921 3.7616045888 -1.3625632621 0 -0.4555618976 4.0693863777 0.9032939597 0 -1.6283034597 1.2823672707 0.5589725739 0 2.1058711949 1.3749353019 -0.1354666186 0 -2.7933572722 0.871843436 0.0619897407 0 4.3734928699 0.7436120857 0.3894907301 0 4.3042332033 -0.7468284856 0.0644742243 0 4.9837634747 1.5438799728 -0.685893552 0 3.2301297754 -1.496025497 0.5341880758 0 5.3353268912 -1.3684509186 -0.6436347978 0 3.1717939811 -2.8577603514 0.2505324797 0 5.2792965383 -2.7400100255 -0.8827791774 0 4.1914081422 -3.4945250264 -0.4467383419 0 0.8139128836 -3.1936796214 0.4303904965 0 0.4867821799 -2.5026844251 -0.7368692498 0 -0.1664123441 -3.541878032 1.3565202393 0 -0.8438297188 -2.1597885936 -0.9688205605 0 -1.4938318733 -3.1958007699 1.1078426494 0 -1.8375624818 -2.5031691498 -0.0531096321 0 -0.3684602383 1.2771044437 -1.2188844601 0 0.871012097 1.8330470741 1.5720569537 0 1.4464520429 4.4685564066 -1.122756563 0 -0.1684501444 4.3216454157 -1.8329577536 0 1.0281265386 3.0442671572 -2.0886488338 0 -1.3317286919 4.5650646895 0.4730588204 0 0.2797400165 4.8403316332 1.1524756885 0 -0.7629798903 3.5833242956 1.8309216283 0 -1.5416483085 1.3142176418 1.6402446097 0 5.0021577337 0.8881134361 1.2725983375 0 2.4253248877 -1.0388290212 1.0944222104 0 6.1758706237 -0.7924225323 -1.0134299919 0 6.0796910605 -3.2216341034 -1.4326792424 0 4.1186000517 -4.5561818396 -0.6498558715 0 1.255615543 -2.2350824755 -1.4509019709 0 0.1192746667 -4.0780550011 2.2541440911 0 -1.0997408841 -1.6230540077 -1.8748303318 0 -2.2586610553 -3.4639460074 1.8284559609 0 -2.8693228163 -2.2320197238 -0.2399853211