Gaussian 16 GINC-BELVIS19 APULGAR Optimization imazapyr CONF5 octanol EM64L-G16RevC.01 1-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 69 69 508 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H15N3O3)] C1[X(C13H15N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 246.15739999999988 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;1;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8993,2.4171,.0838;1.0282,-2.1904,-1.1675;1.6369,-2.6629,.9337;-.7001,-.335,.4735;-.6688,1.8507,-.0058;2.0682,1.8386,.0245;-2.0825,.1223,.5018;-2.9309,-.6185,-.5572;-1.999,1.6117,.167;-2.6501,-.0276,1.9127;-2.3988,-.413,-1.9726;-3.0506,-2.1065,-.2516;.0205,.6693,.1799;1.4833,.6479,.0544;2.197,-.5482,.01;3.5829,-.4718,-.0215;3.3886,1.9003,-.0321;4.1916,.7706,-.0451;1.5652,-1.9027,.0044;-3.9304,-.1741,-.5027;-3.7002,.2655,1.9356;-2.5719,-1.0584,2.2536;-2.108,.5971,2.6241;-1.4071,-.8488,-2.1019;-3.0606,-.8983,-2.6915;-2.3445,.6391,-2.2582;-2.0724,-2.588,-.2151;-3.6311,-2.6008,-1.032;-3.5575,-2.3013,.6934;-.2434,2.7422,-.2188;4.1802,-1.3742,-.0433;3.8279,2.8901,-.0642;5.268,.8628,-.0786;.6293,-3.0761,-1.1491; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3774112/Gau-31903.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3774112/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/imidazolinone/ #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 imazapyr CONF5 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 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 -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 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 9 19 34 19 7 13 9 13 30 14 17 8 9 10 11 12 20 21 22 23 24 25 26 27 28 29 14 15 16 19 18 31 18 32 33 1.2108 1.3207 0.9716 1.2028 1.4563 1.2705 1.3625 1.3803 1.0105 1.3269 1.3231 1.546 1.5288 1.5281 1.526 1.5237 1.0952 1.0904 1.0885 1.091 1.0909 1.0911 1.0916 1.0909 1.0911 1.0899 1.4684 1.3935 1.3883 1.4947 1.3836 1.0825 1.3861 1.0833 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 7 9 9 13 14 4 4 4 8 8 9 7 7 7 11 11 12 1 1 5 7 7 7 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 4 4 5 6 6 13 14 14 16 15 15 18 6 6 18 16 16 17 2 2 3 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 34 13 13 30 30 17 8 9 10 9 10 10 11 12 20 12 20 20 5 7 7 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 5 14 14 13 15 15 16 19 19 18 31 31 18 32 32 17 33 33 3 15 15 110.4095 107.1347 108.6849 126.3312 124.9761 118.8643 110.9208 104.4692 109.8599 110.29 112.4309 108.5466 112.3012 111.9421 105.8007 110.1771 108.0428 108.3343 126.9099 128.4932 104.5925 110.5326 110.8182 111.1772 108.4928 108.1123 107.5935 111.9091 109.8626 112.944 107.1972 107.9889 106.644 111.5517 109.9246 112.641 107.5171 108.0121 106.9583 115.114 124.9808 119.8976 115.3398 122.9362 121.6987 117.6934 124.1562 118.1488 119.269 120.3585 120.3653 122.7166 116.6505 120.6324 118.4814 121.0129 120.5048 124.9007 111.8773 122.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 34 34 13 13 13 7 7 13 13 30 30 9 9 30 30 17 17 14 14 4 4 4 9 9 9 10 10 10 4 4 8 8 10 10 4 4 4 8 8 8 9 9 9 7 7 7 12 12 12 20 20 20 7 7 7 11 11 11 20 20 20 4 4 5 5 6 6 13 13 14 14 19 19 14 14 16 16 15 15 31 31 6 6 32 32 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 7 7 7 13 13 9 9 9 9 13 13 13 13 14 14 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 3 15 8 9 10 5 14 1 7 1 7 4 14 4 14 13 15 18 32 11 12 20 11 12 20 11 12 20 1 5 1 5 1 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 15 6 15 16 19 16 19 18 31 18 31 2 3 2 3 17 33 17 33 16 33 16 33 4.9432 179.6376 118.5464 -0.2731 -116.535 0.6271 179.6195 179.7808 0.4927 0.7549 -178.5332 -0.7521 -179.7999 178.2902 -0.7575 177.2701 -0.9271 -0.8071 179.4501 -59.2235 65.3285 -176.8678 56.0237 -179.4243 -61.6206 177.322 -58.126 59.6778 -179.4233 -0.1506 61.3299 -119.3974 -62.2525 117.0202 -177.2028 -56.8868 62.7236 -53.1581 67.1578 -173.2317 69.1317 -170.5524 -50.9419 64.6269 -176.4179 -57.4951 -60.8945 58.0607 176.9836 -179.0692 -60.114 58.8089 -59.283 -178.4517 62.3823 66.4421 -52.7266 -171.8926 -175.5627 65.2687 -53.8974 -166.2171 12.0045 12.7305 -169.0478 2.2105 -178.2545 -175.8745 3.6606 -1.7697 179.1996 178.6667 -0.3641 74.7277 -110.4603 -105.7392 69.0728 0.2015 -179.461 179.2322 -0.4303 1.1586 -179.1771 -179.1086 0.5556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 527 A 508 A 804 527 1488.4478007545 34 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= 508 RedAO= T EigKep= 2.17D-06 NBF= 508 NBsUse= 506 1.00D-06 EigRej= 7.88D-07 NBFU= 506 Berny optimization. local minimum Step number 11 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00380 0.00419 0.00444 0.00529 0.00866 0.01272 0.01705 0.01782 0.02014 0.02034 0.02049 0.02261 0.02290 0.02301 0.02371 0.02412 0.02572 0.02703 0.03424 0.03486 0.04620 0.05005 0.05133 0.05423 0.05466 0.05673 0.05679 0.05700 0.05718 0.06416 0.06870 0.09985 0.13753 0.14492 0.15755 0.15970 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16011 0.16023 0.16044 0.16073 0.16167 0.17392 0.18475 0.19871 0.20514 0.22147 0.23078 0.24429 0.24709 0.24969 0.25080 0.25227 0.27137 0.28413 0.29601 0.29913 0.30148 0.30956 0.31973 0.33191 0.34173 0.34221 0.34667 0.34689 0.34700 0.34716 0.34766 0.34794 0.34874 0.35070 0.35392 0.35622 0.35713 0.35916 0.37951 0.43998 0.45293 0.45852 0.46071 0.48030 0.48475 0.49998 0.53046 0.53603 0.59721 0.61555 0.72339 0.96169 0.99017 -5.13765681e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.30672 2.52976 1.83875 2.28872 2.78734 2.41966 2.58874 2.63704 1.91325 2.53197 2.52257 2.94397 2.90788 2.90357 2.90042 2.89603 2.07128 2.06473 2.06007 2.06569 2.06685 2.06649 2.06750 2.06703 2.06738 2.06364 2.78769 2.65142 2.63418 2.83396 2.62614 2.04830 2.63157 2.05063 2.04635 1.90612 1.87182 1.90087 2.19743 2.18484 2.06928 1.94121 1.81995 1.91366 1.92023 1.97073 1.89146 1.95246 1.95823 1.83305 1.92787 1.88965 1.89831 2.21100 2.24321 1.82896 1.91870 1.92694 1.92747 1.90776 1.89544 1.88691 1.93923 1.91873 1.95886 1.88230 1.88862 1.87327 1.93653 1.91427 1.96239 1.88428 1.88859 1.87513 2.00303 2.18491 2.09511 2.01791 2.13981 2.12484 2.06158 2.16280 2.05880 2.08003 2.09291 2.11011 2.14605 2.03070 2.10642 2.06857 2.11289 2.10168 2.16482 1.95776 2.15701 0.09939 -3.13057 2.07072 0.00179 -2.02034 0.00862 3.13208 -3.13230 0.01609 0.01841 -3.11638 -0.01678 -3.14126 3.11577 -0.00871 3.08289 -0.02138 -0.01748 3.12983 -1.02665 1.15132 -3.07260 0.98094 -3.12427 -1.06501 3.09653 -1.00868 1.05058 3.13740 -0.01117 1.05420 -2.09436 -1.10818 2.02644 -3.11912 -1.01296 1.07288 -0.94402 1.16214 -3.03520 1.18781 -2.98922 -0.90337 1.12223 -3.07864 -0.99507 -1.07251 1.00981 3.09337 3.13384 -1.06703 1.01653 -1.04032 -3.12053 1.07749 1.15117 -0.92904 -3.01421 -3.06044 1.14253 -0.94264 -2.86402 0.24059 0.25855 -2.92002 0.04773 -3.08980 -3.05428 0.09138 -0.03532 3.12403 3.10245 -0.02138 1.25413 -1.97537 -1.88341 1.17028 -0.00016 -3.13143 3.12350 -0.00777 0.02814 -3.12371 -3.11941 0.01192 -0.00003 -0.00004 0.00000 0.00005 -0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00003 -0.00005 -0.00003 -0.00004 -0.00009 -0.00008 -0.00009 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00005 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00004 0.00005 0.00003 0.00042 0.00043 0.00040 0.00041 -0.00003 0.00003 -0.00005 0.00001 0.00005 0.00003 -0.00001 -0.00003 -0.00039 -0.00041 -0.00033 -0.00034 -0.00004 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00001 2.30668 2.52962 1.83875 2.28880 2.78727 2.41966 2.58877 2.63698 1.91324 2.53199 2.52260 2.94405 2.90785 2.90355 2.90041 2.89605 2.07127 2.06472 2.06005 2.06567 2.06683 2.06647 2.06748 2.06702 2.06737 2.06362 2.78767 2.65141 2.63419 2.83389 2.62614 2.04830 2.63151 2.05063 2.04635 1.90615 1.87183 1.90089 2.19740 2.18486 2.06928 1.94118 1.81996 1.91369 1.92016 1.97074 1.89151 1.95248 1.95822 1.83300 1.92785 1.88966 1.89834 2.21098 2.24325 1.82893 1.91870 1.92696 1.92744 1.90777 1.89545 1.88691 1.93920 1.91868 1.95888 1.88234 1.88864 1.87328 1.93648 1.91429 1.96239 1.88428 1.88860 1.87514 2.00302 2.18487 2.09515 2.01791 2.13980 2.12486 2.06159 2.16281 2.05877 2.08002 2.09291 2.11012 2.14605 2.03069 2.10643 2.06859 2.11291 2.10165 2.16480 1.95788 2.15691 0.09933 -3.13066 2.07059 0.00175 -2.02045 0.00867 3.13211 -3.13238 0.01610 0.01844 -3.11627 -0.01682 -3.14127 3.11563 -0.00883 3.08291 -0.02137 -0.01747 3.12983 -1.02682 1.15115 -3.07276 0.98074 -3.12449 -1.06521 3.09635 -1.00887 1.05040 3.13750 -0.01114 1.05437 -2.09428 -1.10802 2.02652 -3.11916 -1.01298 1.07285 -0.94406 1.16212 -3.03524 1.18771 -2.98930 -0.90346 1.12224 -3.07864 -0.99509 -1.07249 1.00981 3.09337 3.13381 -1.06707 1.01649 -1.04031 -3.12051 1.07748 1.15118 -0.92902 -3.01422 -3.06040 1.14258 -0.94261 -2.86361 0.24102 0.25895 -2.91961 0.04770 -3.08977 -3.05433 0.09139 -0.03527 3.12405 3.10244 -0.02142 1.25373 -1.97578 -1.88374 1.16993 -0.00020 -3.13145 3.12348 -0.00777 0.02814 -3.12372 -3.11939 0.01193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.001266 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.254879e-08 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 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 9 19 34 19 7 13 9 13 30 14 17 8 9 10 11 12 20 21 22 23 24 25 26 27 28 29 14 15 16 19 18 31 18 32 33 1.2207 1.3387 0.973 1.2111 1.475 1.2804 1.3699 1.3955 1.0124 1.3399 1.3349 1.5579 1.5388 1.5365 1.5348 1.5325 1.0961 1.0926 1.0901 1.0931 1.0937 1.0935 1.0941 1.0938 1.094 1.092 1.4752 1.4031 1.3939 1.4997 1.3897 1.0839 1.3926 1.0851 1.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 7 9 9 13 14 4 4 4 8 8 9 7 7 7 11 11 12 1 1 5 7 7 7 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 4 4 5 6 6 13 14 14 16 15 15 18 6 6 18 16 16 17 2 2 3 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 34 13 13 30 30 17 8 9 10 9 10 10 11 12 20 12 20 20 5 7 7 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 5 14 14 13 15 15 16 19 19 18 31 31 18 32 32 17 33 33 3 15 15 109.2127 107.2473 108.912 125.9034 125.1824 118.5607 111.223 104.2752 109.6448 110.021 112.9145 108.3727 111.8677 112.1983 105.0258 110.4587 108.2688 108.7649 126.6808 128.5263 104.7916 109.9336 110.4057 110.436 109.3066 108.6004 108.1117 111.1099 109.9351 112.2343 107.8481 108.2098 107.3306 110.9549 109.6798 112.4366 107.9613 108.2082 107.4369 114.765 125.1862 120.0407 115.6176 122.6022 121.7446 118.1199 123.9193 117.9604 119.1768 119.9147 120.9006 122.9597 116.3508 120.6887 118.5205 121.0596 120.4173 124.0351 112.1714 123.5873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 34 34 13 13 13 7 7 13 13 30 30 9 9 30 30 17 17 14 14 4 4 4 9 9 9 10 10 10 4 4 8 8 10 10 4 4 4 8 8 8 9 9 9 7 7 7 12 12 12 20 20 20 7 7 7 11 11 11 20 20 20 4 4 5 5 6 6 13 13 14 14 19 19 14 14 16 16 15 15 31 31 6 6 32 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 19 19 7 7 7 13 13 9 9 9 9 13 13 13 13 14 14 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 3 15 8 9 10 5 14 1 7 1 7 4 14 4 14 13 15 18 32 11 12 20 11 12 20 11 12 20 1 5 1 5 1 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 15 6 15 16 19 16 19 18 31 18 31 2 3 2 3 17 33 17 33 16 33 16 5.6946 -179.3686 118.6433 0.1027 -115.7568 0.4939 179.4549 -179.4676 0.922 1.0551 -178.5552 -0.9617 -179.9808 178.5203 -0.4988 176.6364 -1.2248 -1.0013 179.3263 -58.823 65.9659 -176.047 56.2036 -179.0076 -61.0205 177.418 -57.7932 60.1939 179.7597 -0.6397 60.4014 -119.9981 -63.4942 116.1064 -178.7126 -58.0386 61.4715 -54.0881 66.5859 -173.9039 68.0563 -171.2696 -51.7595 64.2991 -176.3929 -57.0135 -61.4502 57.8579 177.2372 179.5556 -61.1363 58.243 -59.6057 -178.793 61.7355 65.9571 -53.2302 -172.7017 -175.3504 65.4623 -54.0091 -164.0964 13.7848 14.8137 -167.3051 2.7348 -177.0324 -174.9973 5.2356 -2.0237 178.9935 177.7575 -1.2253 71.8562 -113.1805 -107.9113 67.052 -0.0092 -179.4177 178.9632 -0.4453 1.6121 -178.9754 -178.7293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0375545370 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 0 246.15739999999988 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6.083892 2.506268 0.000000 4.133507 5.177425 4.810331 2.700192 4.161743 5.933456 2.171928 2.881696 3.448751 1.090140 4.296620 2.779807 3.764836 4.950516 5.350325 6.638265 7.067438 7.412917 4.873503 3.209483 1.780395 0.000000 3.254667 5.692849 5.352196 2.728997 3.240618 5.057225 2.174540 3.522171 2.665600 1.093116 4.728080 4.086351 3.234054 4.411476 5.185913 6.380960 6.232227 6.843821 5.215973 3.715941 1.774997 1.767542 0.000000 4.204044 2.851671 4.603197 2.714587 3.507295 4.940544 2.854292 2.182006 3.397894 4.287734 1.093728 2.788496 3.098737 3.928512 4.198579 5.451714 5.972879 6.239803 3.746808 3.067873 4.783247 4.513049 4.980815 0.000000 4.328728 4.494372 6.157305 4.011770 4.547071 6.484998 3.507651 2.167040 3.959352 4.736576 1.093537 2.741861 4.522087 5.567419 5.948837 7.217286 7.595641 7.967249 5.429680 2.485025 4.849839 4.998107 5.625891 1.767829 0.000000 2.974876 4.452531 6.049587 3.334269 3.054018 5.159962 2.813866 2.196255 2.621499 4.240916 1.094073 3.487808 3.401265 4.487726 5.220468 6.459446 6.340582 6.953948 5.149676 2.500914 4.425902 4.827868 4.880850 1.772321 1.762273 0.000000 5.102696 3.346835 3.910226 2.760914 4.697876 6.141946 2.818625 2.178084 4.239540 3.405172 2.822564 1.093828 3.937046 4.877233 4.806288 6.115963 7.153670 7.191275 3.769280 3.068425 3.957409 2.967492 4.287472 2.650094 3.164054 3.834094 0.000000 5.205099 4.735077 5.649333 4.042896 5.484093 7.386706 3.508623 2.162101 4.695302 4.064392 2.701216 1.094012 5.101600 6.223624 6.339187 7.671595 8.493660 8.668648 5.399683 2.515676 4.163713 3.807257 5.121106 3.049956 2.465988 3.714141 1.769565 0.000000 4.821385 5.030795 5.280799 3.510506 5.137729 7.079249 2.856809 2.195128 4.263324 2.759258 3.485008 1.092033 4.720803 5.930138 6.122908 7.476214 8.219510 8.439618 5.261102 2.482618 2.889460 2.243066 3.798893 3.823148 3.722232 4.350665 1.770730 1.762213 0.000000 2.697527 5.152517 5.901381 3.207227 1.012449 2.536632 3.298263 4.341911 2.127995 4.254042 4.223252 5.643746 2.144871 2.754263 4.134439 5.047470 3.791169 4.913128 5.010357 4.713152 4.757345 5.113721 4.012059 4.234689 5.243328 3.601867 5.676097 6.417363 6.134915 0.000000 8.077150 3.489655 2.992995 5.036772 5.857318 3.868275 6.500650 7.214639 6.903436 7.273279 6.950707 7.335195 4.656905 3.387772 2.150579 1.083916 3.384730 2.157138 2.665716 8.251270 8.329720 7.188012 7.126014 5.992737 7.752249 7.191966 6.434698 8.038982 7.890720 6.087915 0.000000 6.808146 5.924969 6.092610 5.617837 4.663622 2.060435 6.601443 7.708347 6.023452 7.397309 7.388315 8.591819 4.443358 3.264411 3.818685 3.384063 1.085148 2.158536 5.317450 8.414274 8.233175 7.894378 6.891009 6.830063 8.379640 7.002303 8.137155 9.411611 9.127602 4.140027 4.297978 0.000000 8.376845 5.380546 5.177503 6.144107 6.066808 3.366204 7.461611 8.416864 7.362190 8.246845 8.070996 8.920763 5.286198 3.815372 3.392014 2.157937 2.153798 1.082883 4.636269 9.326077 9.240083 8.439845 7.858175 7.247932 8.979860 7.980448 8.196510 9.694432 9.479804 5.884963 2.505038 2.494679 0.000000 6.614810 0.973024 2.340251 3.454140 5.192772 5.262905 4.507139 4.348590 5.506465 5.475638 4.032720 3.949455 4.002393 4.002424 3.205432 4.127128 5.817421 5.388382 1.896357 5.429176 6.327888 5.169713 5.972197 3.051955 4.467761 4.785568 2.957389 4.322284 4.710233 5.923373 4.125470 6.874128 6.218056 0.000000 C13H15N3O3 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 0 246.15739999999988 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;1;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8484,-2.5072,-.2041;-.9978,2.2371,-1.0211;-1.6413,2.6178,1.1037;.6757,.234,.5317;.6143,-1.8963,-.2045;-2.1548,-1.8492,-.1257;2.0679,-.2528,.5073;2.9446,.5945,-.4624;1.9557,-1.6976,-.0101;2.6262,-.2928,1.9382;2.4005,.5663,-1.8973;3.1096,2.0399,.0195;-.0685,-.7236,.1209;-1.5376,-.6666,0;-2.2367,.5484,.0604;-3.6299,.5062,.0443;-3.4888,-1.8712,-.171;-4.2693,-.7221,-.0731;-1.5747,1.8919,.1365;3.9262,.1069,-.4575;3.6651,-.631,1.9234;2.5757,.6964,2.3937;2.0441,-.9815,2.556;1.4145,1.0362,-1.9541;3.0727,1.1162,-2.5618;2.3169,-.4521,-2.2884;2.1389,2.5364,.1069;3.7123,2.6017,-.7003;3.613,2.1019,.9866;.1813,-2.754,-.5237;-4.1993,1.4265,.1062;-3.9508,-2.8465,-.2846;-5.3498,-.7894,-.0983;-.5746,3.1075,-.921; 0.6213180 0.2975418 0.2329217 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= 527 527 527 527 527 MxSgAt= 34 MxSgA2= 34. 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= 508 RedAO= T EigKep= 2.37D-06 NBF= 508 NBsUse= 506 1.00D-06 EigRej= 8.83D-07 NBFU= 506 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= 527 527 527 527 527 MxSgAt= 34 MxSgA2= 34. 1 -2.08431794e+00 5.66795411e-01 -9.44518072e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 7 7 7 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 -0.011899902 0.010747064 -0.001626175 -0.005552289 -0.002799595 -0.013522556 0.000091407 -0.011208016 0.011614963 0.000732433 -0.012088311 0.002926778 0.000756704 0.008750038 -0.002148505 -0.004493551 0.011316071 -0.000085056 -0.006299854 -0.000876687 0.002194937 -0.003740256 -0.000723780 -0.002086981 0.002692383 -0.005198151 0.001291174 -0.002470910 -0.000819867 0.005631394 0.000487385 0.000742922 -0.005030101 -0.001606496 -0.004739839 0.001026122 0.011834060 0.000126999 -0.001061308 -0.006906314 -0.004132457 0.000133131 0.001979351 -0.002179406 0.000483063 0.003618676 -0.004396946 -0.000316140 0.007941668 0.004620542 -0.000451151 0.005012073 0.000134409 0.000079362 0.004261068 0.010350057 0.000363068 -0.000207070 0.001215355 0.000573561 -0.001457107 0.001056617 -0.000919209 0.000782678 -0.001352833 -0.000336551 0.001565185 0.001299917 0.000183306 0.002067212 -0.000792119 0.001023553 -0.001394475 -0.001021417 -0.000995825 0.000197085 0.002145979 0.000686035 0.002091576 -0.000104569 0.000129257 -0.001221662 -0.000525098 -0.001782487 -0.000503400 -0.000005455 0.001449948 0.000331658 0.001647110 -0.000284428 -0.000120718 -0.001482353 0.000078494 0.000604560 0.001433858 -0.000062481 0.001443613 0.000164893 -0.000071135 -0.000616769 -0.001304929 0.000911941 0.013522556 0.004261529 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -894.693943254338 -894.693945203954 -0.000001949616 -894.693945211252 -0.000000007298 -894.693945230013 -0.000000018761 -894.693945233341 -0.000000003328 -894.693945233590 -0.000000000249 -894.693945233559 0.000000000030 -894.693945233614 -0.000000000055 -894.693945233596 0.000000000017 -894.693945234 9 8.910043198405e+02 -5.044742304531e+03 1.780352730481e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774303864 LenY= 3774025608 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) PT55113.800S Wed Jun 1 21:13:49 2022 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 O O O N N N 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 -0.466237 -0.112548 -0.306098 0.174518 -0.258069 -0.053093 0.390657 0.024756 0.027538 -0.402026 -0.466959 -0.682200 -0.301027 -0.287625 0.468694 0.188520 0.044272 -0.269585 -0.553345 0.171462 0.181056 0.177589 0.170503 0.149683 0.156134 0.149409 0.156383 0.152982 0.155873 0.370987 0.181540 0.169046 0.178418 0.318791 -0.00000 -19.18308 -19.13363 -19.11791 -14.36485 -14.33723 -14.31120 -10.33153 -10.29068 -10.26727 -10.24787 -10.22558 -10.22144 -10.22053 -10.21122 -10.19870 -10.18080 -10.16380 -10.15226 -10.15191 -1.12772 -1.06913 -1.04019 -1.01149 -0.97129 -0.89394 -0.83742 -0.82268 -0.79521 -0.74931 -0.70977 -0.68715 -0.67628 -0.64955 -0.63269 -0.61184 -0.60960 -0.56589 -0.55377 -0.53116 -0.51089 -0.50922 -0.50409 -0.48614 -0.47267 -0.45739 -0.45444 -0.44578 -0.44025 -0.43104 -0.42573 -0.42231 -0.40707 -0.39719 -0.38848 -0.38598 -0.38164 -0.37410 -0.36374 -0.34526 -0.34128 -0.33786 -0.33165 -0.32455 -0.31592 -0.30509 -0.28897 -0.28540 -0.26493 -0.25999 -0.07640 -0.05475 -0.01797 -0.00628 0.00124 0.01354 0.01543 0.02354 0.02952 0.03504 0.03949 0.04128 0.04654 0.05170 0.05358 0.05548 0.06113 0.06931 0.07644 0.07937 0.08415 0.08584 0.08838 0.09074 0.09844 0.10241 0.10668 0.11063 0.11666 0.11709 0.12134 0.12431 0.12582 0.13228 0.13793 0.14246 0.14592 0.15391 0.15596 0.15796 0.15971 0.16674 0.16792 0.17009 0.17474 0.17717 0.17891 0.18426 0.18923 0.19303 0.19650 0.19760 0.20428 0.20571 0.20888 0.21256 0.21535 0.21966 0.22175 0.22764 0.22892 0.23242 0.23464 0.23690 0.24317 0.24685 0.25071 0.25380 0.25676 0.26163 0.26306 0.26647 0.27328 0.27859 0.28105 0.28266 0.28319 0.29027 0.29237 0.29663 0.29928 0.30085 0.30433 0.30842 0.31423 0.31832 0.32514 0.32660 0.33090 0.33382 0.33477 0.34474 0.34933 0.35438 0.35686 0.36400 0.36579 0.37047 0.37524 0.39041 0.39126 0.39584 0.39979 0.41206 0.42563 0.42642 0.42855 0.43602 0.44597 0.45520 0.46808 0.47748 0.48465 0.49125 0.50332 0.51126 0.52292 0.52740 0.53325 0.53868 0.54317 0.55488 0.56075 0.56578 0.57079 0.57899 0.58722 0.59778 0.59815 0.60951 0.61899 0.62333 0.62634 0.63714 0.64066 0.65203 0.65653 0.66153 0.67590 0.68207 0.68390 0.68555 0.69109 0.70255 0.70573 0.70981 0.71454 0.72511 0.72965 0.73334 0.74064 0.75792 0.76263 0.76368 0.76972 0.77914 0.78873 0.79377 0.79552 0.80079 0.80815 0.82411 0.83753 0.83876 0.84689 0.85396 0.87143 0.87791 0.88914 0.89857 0.90628 0.92058 0.93365 0.94845 0.95155 0.95281 0.96040 0.98045 0.99281 0.99555 1.01514 1.01760 1.03020 1.03637 1.04944 1.05495 1.07975 1.08686 1.09585 1.11831 1.12222 1.14162 1.15030 1.16042 1.16968 1.17637 1.19068 1.19507 1.20661 1.21360 1.22416 1.22952 1.24743 1.25336 1.25865 1.26202 1.29125 1.29364 1.30275 1.31286 1.32360 1.33866 1.35745 1.36095 1.38213 1.41826 1.44896 1.45419 1.45723 1.46988 1.48626 1.48891 1.49676 1.51011 1.52846 1.53312 1.54212 1.55109 1.55943 1.56462 1.56962 1.57877 1.58462 1.58745 1.59213 1.60096 1.61466 1.61915 1.63261 1.64813 1.65397 1.65822 1.66971 1.67558 1.68285 1.69058 1.69816 1.71087 1.72219 1.73806 1.74202 1.75689 1.76321 1.77015 1.77847 1.77962 1.79706 1.80947 1.81540 1.82225 1.83178 1.84285 1.85966 1.87832 1.88105 1.88874 1.90964 1.91690 1.92824 1.93407 1.95743 1.97086 1.97232 1.98391 2.01071 2.01407 2.02803 2.04369 2.05467 2.07112 2.08852 2.10777 2.11391 2.11986 2.13049 2.16018 2.16968 2.19781 2.20429 2.22955 2.24037 2.25197 2.28983 2.29963 2.31787 2.33143 2.36212 2.36582 2.38003 2.39531 2.40664 2.41767 2.43518 2.46386 2.48298 2.49291 2.50974 2.51574 2.52498 2.52784 2.54258 2.55751 2.56807 2.57734 2.58567 2.59765 2.61276 2.62031 2.64177 2.65739 2.65985 2.67463 2.69147 2.70843 2.71603 2.71960 2.72350 2.74014 2.75084 2.75326 2.76636 2.78547 2.78700 2.80575 2.82447 2.83143 2.83489 2.83723 2.85162 2.87139 2.89022 2.89440 2.90024 2.91021 2.91941 2.93551 2.94737 2.97409 2.97808 2.99102 2.99709 3.01482 3.02017 3.03024 3.05918 3.06496 3.07176 3.09812 3.14611 3.18165 3.20352 3.21450 3.21818 3.25465 3.27750 3.28424 3.33878 3.35281 3.36387 3.38407 3.40951 3.46516 3.49537 3.50848 3.53066 3.57374 3.58723 3.60106 3.65172 3.70799 3.77458 3.79123 3.79816 3.81228 3.81860 3.82607 3.83130 3.85601 3.86424 3.91210 3.93518 3.95582 3.98010 4.01663 4.02111 4.06386 4.09573 4.13991 4.19357 4.26110 4.30420 4.34489 4.41117 4.46498 4.61092 4.86587 4.92303 5.06620 5.10430 5.11218 5.16297 5.17667 5.25537 5.27705 5.41132 5.60189 5.80527 5.86126 23.66114 23.79171 23.81351 23.84068 23.89407 23.90495 23.93751 23.97916 23.99186 23.99305 24.02787 24.05569 24.12879 35.57628 35.67375 35.75967 49.88771 49.98901 50.05244 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 O O O N N N 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 -0.466717 -0.119122 -0.303954 0.178826 -0.253567 -0.053606 0.400024 0.021357 0.020277 -0.390589 -0.472282 -0.687492 -0.303305 -0.286355 0.526279 0.173874 0.029702 -0.265004 -0.607521 0.171859 0.181684 0.178388 0.171896 0.152992 0.157276 0.150345 0.158598 0.154282 0.156814 0.371497 0.185007 0.172816 0.180977 0.314747 -0.00000 -2.12018963e+00 5.17014576e-01 -8.47106671e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3890 1.3141 -2.1531 5.9501 -95.8602 -117.0176 -116.2810 19.4178 5.9589 -8.3340 13.8594 -7.2980 -6.5614 19.4178 5.9589 -8.3340 -150.3177 32.6162 -1.0444 -38.2776 30.3104 -0.7751 19.9870 -7.8512 -29.2486 1.3983 -3650.8103 -1692.7368 -625.9868 203.5553 42.6535 130.0752 -80.1272 8.7932 -11.3362 -1059.3840 -826.7821 -403.5045 -24.7495 43.1803 7.5511 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -894.6939452 2.234E-9 1.73E-5 9.7147548,-6.0662297,-3.6485251,15.1251922,-3.0023114,6.0095111 C01 [X(C13H15N3O3)] 2.1320064 -0.3843054 -0.8871054 0.000019975 -0.000017011 0.000010504 0.000016265 0.000000807 0.000043684 0.000005273 -0.000035234 0.000030673 -0.000007938 0.000021468 -0.000005867 0.000007219 -0.000032514 0.000004577 -0.000001336 0.000014608 0.000006752 0.000021270 0.000031380 0.000025415 -0.000004056 -0.000005346 -0.000018572 -0.000028329 -0.000006274 -0.000017599 -0.000005293 -0.000011798 0.000005837 0.000010656 0.000008547 -0.000019041 -0.000004688 -0.000019168 0.000000603 -0.000003384 0.000019472 -0.000004329 -0.000025125 -0.000037963 0.000005677 -0.000007262 -0.000005800 0.000009396 0.000006302 -0.000004630 -0.000005114 0.000042939 -0.000021098 0.000003084 -0.000024090 0.000021710 0.000005833 -0.000010361 0.000066283 -0.000082452 0.000003946 0.000001063 0.000001785 0.000003157 -0.000006165 -0.000001041 -0.000001281 0.000001394 -0.000003043 -0.000002885 -0.000009600 -0.000006619 -0.000007915 0.000004616 0.000004791 0.000002230 0.000006421 0.000007703 -0.000001882 -0.000006078 0.000001197 -0.000001487 0.000004857 -0.000006320 0.000006787 0.000000998 0.000000696 0.000003307 -0.000001585 -0.000012247 -0.000005906 -0.000003017 0.000010279 -0.000000316 0.000005212 0.000000195 -0.000004443 0.000004468 0.000006976 -0.000002751 0.000009404 0.000003225 0.000001403 0.000000573 -0.000006639 246.15739999999988 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;1;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9235,2.419,.0246;1.0218,-2.1373,-1.2572;1.6691,-2.7198,.8202;-.6958,-.3379,.4854;-.6772,1.8572,-.0293;2.0921,1.8589,.0551;-2.0977,.1201,.5053;-2.9549,-.6414,-.5493;-2.0146,1.6122,.1385;-2.6594,.0024,1.9306;-2.4089,-.4556,-1.9717;-3.0908,-2.1315,-.2181;.0291,.6716,.1774;1.4993,.6573,.057;2.2234,-.5429,-.0041;3.6155,-.4709,-.0103;3.4254,1.9128,.0176;4.2294,.7758,.0007;1.5893,-1.9004,-.0681;-3.9464,-.1771,-.4985;-3.705,.319,1.9463;-2.5892,-1.0269,2.283;-2.0928,.6362,2.6178;-1.4133,-.8971,-2.0722;-3.0683,-.9485,-2.6915;-2.3457,.5988,-2.2564;-2.1101,-2.6144,-.1779;-3.6803,-2.6291,-.9938;-3.5945,-2.3022,.7357;-.2615,2.7517,-.2576;4.2037,-1.3808,-.0404;3.8673,2.9038,.006;5.3083,.8675,-.0132;.6166,-3.0219,-1.2481; Gaussian 16 GINC-BELVIS19 APULGAR Optimization imazapyr CONF5 octanol EM64L-G16RevC.01 96 C1[X(C13H15N3O3)] 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 0 246.15739999999988 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;1;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9235,2.419,.0246;1.0218,-2.1373,-1.2572;1.6691,-2.7198,.8202;-.6958,-.3379,.4854;-.6772,1.8572,-.0293;2.0921,1.8589,.0551;-2.0977,.1201,.5053;-2.9549,-.6414,-.5493;-2.0146,1.6122,.1385;-2.6594,.0024,1.9306;-2.4089,-.4556,-1.9717;-3.0908,-2.1315,-.2181;.0291,.6716,.1774;1.4993,.6573,.057;2.2234,-.5429,-.0041;3.6155,-.4709,-.0103;3.4254,1.9128,.0176;4.2294,.7758,.0007;1.5893,-1.9004,-.0681;-3.9464,-.1771,-.4985;-3.705,.319,1.9463;-2.5892,-1.0269,2.283;-2.0928,.6362,2.6178;-1.4133,-.8971,-2.0722;-3.0683,-.9485,-2.6915;-2.3457,.5988,-2.2564;-2.1101,-2.6144,-.1779;-3.6803,-2.6291,-.9938;-3.5945,-2.3022,.7357;-.2615,2.7517,-.2576;4.2037,-1.3808,-.0404;3.8673,2.9038,.006;5.3083,.8675,-.0132;.6166,-3.0219,-1.2481; Optimization imazapyr CONF5 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 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 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/apulgar/almacen/pesticidas/gaussian_results/herbicidas/imidazolinone/imazapyr/octanol/CONF5/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 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 9 19 34 19 7 13 9 13 30 14 17 8 9 10 11 12 20 21 22 23 24 25 26 27 28 29 14 15 16 19 18 31 18 32 33 1.2207 1.3387 0.973 1.2111 1.475 1.2804 1.3699 1.3955 1.0124 1.3399 1.3349 1.5579 1.5388 1.5365 1.5348 1.5325 1.0961 1.0926 1.0901 1.0931 1.0937 1.0935 1.0941 1.0938 1.094 1.092 1.4752 1.4031 1.3939 1.4997 1.3897 1.0839 1.3926 1.0851 1.0829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 7 9 9 13 14 4 4 4 8 8 9 7 7 7 11 11 12 1 1 5 7 7 7 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 4 4 5 6 6 13 14 14 16 15 15 18 6 6 18 16 16 17 2 2 3 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 34 13 13 30 30 17 8 9 10 9 10 10 11 12 20 12 20 20 5 7 7 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 5 14 14 13 15 15 16 19 19 18 31 31 18 32 32 17 33 33 3 15 15 109.2127 107.2473 108.912 125.9034 125.1824 118.5607 111.223 104.2752 109.6448 110.021 112.9145 108.3727 111.8677 112.1983 105.0258 110.4587 108.2688 108.7649 126.6808 128.5263 104.7916 109.9336 110.4057 110.436 109.3066 108.6004 108.1117 111.1099 109.9351 112.2343 107.8481 108.2098 107.3306 110.9549 109.6798 112.4366 107.9613 108.2082 107.4369 114.765 125.1862 120.0407 115.6176 122.6022 121.7446 118.1199 123.9193 117.9604 119.1768 119.9147 120.9006 122.9597 116.3508 120.6887 118.5205 121.0596 120.4173 124.0351 112.1714 123.5873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 34 34 13 13 13 7 7 13 13 30 30 9 9 30 30 17 17 14 14 4 4 4 9 9 9 10 10 10 4 4 8 8 10 10 4 4 4 8 8 8 9 9 9 7 7 7 12 12 12 20 20 20 7 7 7 11 11 11 20 20 20 4 4 5 5 6 6 13 13 14 14 19 19 14 14 16 16 15 15 31 31 6 6 32 32 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 7 7 7 13 13 9 9 9 9 13 13 13 13 14 14 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 3 15 8 9 10 5 14 1 7 1 7 4 14 4 14 13 15 18 32 11 12 20 11 12 20 11 12 20 1 5 1 5 1 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 15 6 15 16 19 16 19 18 31 18 31 2 3 2 3 17 33 17 33 16 33 16 33 5.6946 -179.3686 118.6433 0.1027 -115.7568 0.4939 179.4549 -179.4676 0.922 1.0551 -178.5552 -0.9617 -179.9808 178.5203 -0.4988 176.6364 -1.2248 -1.0013 179.3263 -58.823 65.9659 -176.047 56.2036 -179.0076 -61.0205 177.418 -57.7932 60.1939 179.7597 -0.6397 60.4014 -119.9981 -63.4942 116.1064 -178.7126 -58.0386 61.4715 -54.0881 66.5859 -173.9039 68.0563 -171.2696 -51.7595 64.2991 -176.3929 -57.0135 -61.4502 57.8579 177.2372 179.5556 -61.1363 58.243 -59.6057 -178.793 61.7355 65.9571 -53.2302 -172.7017 -175.3504 65.4623 -54.0091 -164.0964 13.7848 14.8137 -167.3051 2.7348 -177.0324 -174.9973 5.2356 -2.0237 178.9935 177.7575 -1.2253 71.8562 -113.1805 -107.9113 67.052 -0.0092 -179.4177 178.9632 -0.4453 1.6121 -178.9754 -178.7293 0.6832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00168 0.00212 0.00271 0.00306 0.00467 0.00541 0.00704 0.00851 0.01632 0.01674 0.01799 0.01963 0.02364 0.02523 0.02603 0.02863 0.02911 0.03481 0.03685 0.03766 0.03825 0.04222 0.04353 0.04458 0.04489 0.04524 0.04559 0.04576 0.04736 0.04857 0.06383 0.06635 0.08441 0.09522 0.10914 0.11468 0.11880 0.12156 0.12225 0.12236 0.13027 0.13917 0.14043 0.14460 0.14945 0.15285 0.15509 0.15598 0.16283 0.17537 0.18215 0.18399 0.18918 0.19173 0.19962 0.20372 0.20901 0.21829 0.22587 0.23551 0.23821 0.24825 0.26534 0.26906 0.28830 0.29337 0.30983 0.32537 0.32816 0.33002 0.33120 0.33176 0.33246 0.33381 0.33475 0.33793 0.34005 0.34107 0.34265 0.34695 0.35021 0.35586 0.35930 0.36174 0.40177 0.40358 0.44080 0.44580 0.46058 0.48066 0.49941 0.50014 0.54554 0.61304 0.78024 0.83265 Angle between quadratic step and forces= 76.10 degrees. 1 2 0.00044088 0.00000008 0.00000006 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 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 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 2.30672 2.52976 1.83875 2.28872 2.78734 2.41966 2.58874 2.63704 1.91325 2.53197 2.52257 2.94397 2.90788 2.90357 2.90042 2.89603 2.07128 2.06473 2.06007 2.06569 2.06685 2.06649 2.06750 2.06703 2.06738 2.06364 2.78769 2.65142 2.63418 2.83396 2.62614 2.04830 2.63157 2.05063 2.04635 1.90612 1.87182 1.90087 2.19743 2.18484 2.06928 1.94121 1.81995 1.91366 1.92023 1.97073 1.89146 1.95246 1.95823 1.83305 1.92787 1.88965 1.89831 2.21100 2.24321 1.82896 1.91870 1.92694 1.92747 1.90776 1.89544 1.88691 1.93923 1.91873 1.95886 1.88230 1.88862 1.87327 1.93653 1.91427 1.96239 1.88428 1.88859 1.87513 2.00303 2.18491 2.09511 2.01791 2.13981 2.12484 2.06158 2.16280 2.05880 2.08003 2.09291 2.11011 2.14605 2.03070 2.10642 2.06857 2.11289 2.10168 2.16482 1.95776 2.15701 0.09939 -3.13057 2.07072 0.00179 -2.02034 0.00862 3.13208 -3.13230 0.01609 0.01841 -3.11638 -0.01678 -3.14126 3.11577 -0.00871 3.08289 -0.02138 -0.01748 3.12983 -1.02665 1.15132 -3.07260 0.98094 -3.12427 -1.06501 3.09653 -1.00868 1.05058 3.13740 -0.01117 1.05420 -2.09436 -1.10818 2.02644 -3.11912 -1.01296 1.07288 -0.94402 1.16214 -3.03520 1.18781 -2.98922 -0.90337 1.12223 -3.07864 -0.99507 -1.07251 1.00981 3.09337 3.13384 -1.06703 1.01653 -1.04032 -3.12053 1.07749 1.15117 -0.92904 -3.01421 -3.06044 1.14253 -0.94264 -2.86402 0.24059 0.25855 -2.92002 0.04773 -3.08980 -3.05428 0.09138 -0.03532 3.12403 3.10245 -0.02138 1.25413 -1.97537 -1.88341 1.17028 -0.00016 -3.13143 3.12350 -0.00777 0.02814 -3.12371 -3.11941 0.01192 -0.00003 -0.00004 0.00000 0.00005 -0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00015 0.00000 0.00010 -0.00006 -0.00001 0.00003 -0.00008 -0.00001 0.00005 0.00004 0.00012 -0.00010 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 -0.00011 -0.00000 -0.00001 -0.00008 0.00000 -0.00000 0.00004 0.00001 0.00002 -0.00006 0.00003 -0.00000 -0.00005 0.00002 0.00005 -0.00009 -0.00002 0.00011 0.00003 -0.00003 -0.00006 -0.00000 0.00002 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00004 -0.00008 0.00003 0.00004 0.00005 0.00000 -0.00006 0.00002 -0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00004 0.00007 -0.00000 -0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00004 0.00004 0.00002 0.00003 -0.00006 -0.00005 0.00015 -0.00010 -0.00007 -0.00007 -0.00022 -0.00009 -0.00025 0.00003 0.00007 -0.00018 -0.00012 0.00026 0.00032 0.00006 0.00003 -0.00037 -0.00040 0.00005 0.00001 0.00004 0.00002 -0.00024 -0.00024 -0.00024 -0.00030 -0.00031 -0.00031 -0.00025 -0.00025 -0.00025 0.00019 0.00013 0.00029 0.00023 0.00030 0.00024 -0.00011 -0.00008 -0.00010 -0.00016 -0.00013 -0.00015 -0.00021 -0.00019 -0.00020 -0.00006 -0.00009 -0.00012 -0.00005 -0.00007 -0.00010 -0.00011 -0.00013 -0.00016 0.00004 0.00005 0.00003 0.00005 0.00007 0.00005 0.00010 0.00011 0.00009 0.00062 0.00067 0.00066 0.00071 -0.00006 -0.00002 -0.00011 -0.00006 0.00007 0.00005 0.00003 0.00000 -0.00047 -0.00046 -0.00042 -0.00042 -0.00003 0.00000 -0.00000 0.00003 -0.00003 -0.00006 -0.00002 -0.00005 -0.00004 -0.00015 0.00000 0.00010 -0.00006 -0.00001 0.00003 -0.00008 -0.00001 0.00005 0.00004 0.00012 -0.00010 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 -0.00011 -0.00000 -0.00001 -0.00008 0.00000 -0.00000 0.00004 0.00001 0.00002 -0.00006 0.00003 -0.00000 -0.00005 0.00002 0.00005 -0.00009 -0.00002 0.00011 0.00003 -0.00003 -0.00006 -0.00000 0.00002 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00004 -0.00008 0.00003 0.00004 0.00005 0.00000 -0.00006 0.00002 -0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00004 0.00007 -0.00000 -0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00004 0.00004 0.00002 0.00003 -0.00006 -0.00005 0.00015 -0.00010 -0.00007 -0.00007 -0.00022 -0.00009 -0.00025 0.00003 0.00007 -0.00018 -0.00012 0.00026 0.00032 0.00006 0.00003 -0.00037 -0.00040 0.00005 0.00001 0.00004 0.00002 -0.00024 -0.00024 -0.00024 -0.00030 -0.00031 -0.00031 -0.00025 -0.00025 -0.00025 0.00019 0.00013 0.00029 0.00023 0.00030 0.00024 -0.00011 -0.00008 -0.00010 -0.00016 -0.00013 -0.00015 -0.00021 -0.00019 -0.00020 -0.00006 -0.00009 -0.00012 -0.00005 -0.00007 -0.00010 -0.00011 -0.00013 -0.00016 0.00004 0.00005 0.00003 0.00005 0.00007 0.00005 0.00010 0.00011 0.00009 0.00062 0.00067 0.00066 0.00071 -0.00006 -0.00002 -0.00011 -0.00006 0.00007 0.00005 0.00003 0.00000 -0.00047 -0.00046 -0.00042 -0.00042 -0.00003 0.00000 -0.00000 0.00003 -0.00003 -0.00006 -0.00002 -0.00005 2.30669 2.52961 1.83875 2.28882 2.78728 2.41965 2.58876 2.63696 1.91324 2.53202 2.52261 2.94409 2.90777 2.90354 2.90043 2.89606 2.07127 2.06472 2.06005 2.06567 2.06682 2.06646 2.06747 2.06702 2.06736 2.06362 2.78767 2.65140 2.63419 2.83385 2.62613 2.04829 2.63149 2.05063 2.04635 1.90616 1.87183 1.90090 2.19737 2.18488 2.06927 1.94115 1.81996 1.91371 1.92014 1.97071 1.89157 1.95249 1.95820 1.83299 1.92786 1.88966 1.89835 2.21098 2.24324 1.82894 1.91871 1.92696 1.92743 1.90777 1.89545 1.88691 1.93919 1.91865 1.95889 1.88235 1.88867 1.87327 1.93647 1.91430 1.96239 1.88429 1.88862 1.87513 2.00299 2.18487 2.09518 2.01790 2.13978 2.12488 2.06161 2.16278 2.05879 2.08001 2.09291 2.11012 2.14605 2.03066 2.10645 2.06860 2.11292 2.10162 2.16477 1.95791 2.15691 0.09932 -3.13064 2.07050 0.00170 -2.02059 0.00865 3.13214 -3.13248 0.01597 0.01867 -3.11606 -0.01672 -3.14123 3.11540 -0.00911 3.08294 -0.02137 -0.01744 3.12986 -1.02689 1.15108 -3.07284 0.98063 -3.12458 -1.06531 3.09628 -1.00893 1.05034 3.13759 -0.01104 1.05449 -2.09413 -1.10788 2.02668 -3.11923 -1.01305 1.07278 -0.94417 1.16201 -3.03535 1.18759 -2.98941 -0.90358 1.12217 -3.07872 -0.99519 -1.07256 1.00974 3.09327 3.13373 -1.06716 1.01637 -1.04028 -3.12048 1.07752 1.15122 -0.92897 -3.01417 -3.06034 1.14264 -0.94255 -2.86340 0.24126 0.25921 -2.91932 0.04767 -3.08982 -3.05439 0.09131 -0.03525 3.12407 3.10248 -0.02138 1.25366 -1.97583 -1.88383 1.16986 -0.00019 -3.13143 3.12349 -0.00775 0.02811 -3.12377 -3.11943 0.01188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.001660 0.000441 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.931327e-08 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 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 9 19 34 19 7 13 9 13 30 14 17 8 9 10 11 12 20 21 22 23 24 25 26 27 28 29 14 15 16 19 18 31 18 32 33 1.2207 1.3387 0.973 1.2111 1.475 1.2804 1.3699 1.3955 1.0124 1.3399 1.3349 1.5579 1.5388 1.5365 1.5348 1.5325 1.0961 1.0926 1.0901 1.0931 1.0937 1.0935 1.0941 1.0938 1.094 1.092 1.4752 1.4031 1.3939 1.4997 1.3897 1.0839 1.3926 1.0851 1.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 7 9 9 13 14 4 4 4 8 8 9 7 7 7 11 11 12 1 1 5 7 7 7 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 4 4 5 6 6 13 14 14 16 15 15 18 6 6 18 16 16 17 2 2 3 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 34 13 13 30 30 17 8 9 10 9 10 10 11 12 20 12 20 20 5 7 7 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 5 14 14 13 15 15 16 19 19 18 31 31 18 32 32 17 33 33 3 15 15 109.2127 107.2473 108.912 125.9034 125.1824 118.5607 111.223 104.2752 109.6448 110.021 112.9145 108.3727 111.8677 112.1983 105.0258 110.4587 108.2688 108.7649 126.6808 128.5263 104.7916 109.9336 110.4057 110.436 109.3066 108.6004 108.1117 111.1099 109.9351 112.2343 107.8481 108.2098 107.3306 110.9549 109.6798 112.4366 107.9613 108.2082 107.4369 114.765 125.1862 120.0407 115.6176 122.6022 121.7446 118.1199 123.9193 117.9604 119.1768 119.9147 120.9006 122.9597 116.3508 120.6887 118.5205 121.0596 120.4173 124.0351 112.1714 123.5873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 34 34 13 13 13 7 7 13 13 30 30 9 9 30 30 17 17 14 14 4 4 4 9 9 9 10 10 10 4 4 8 8 10 10 4 4 4 8 8 8 9 9 9 7 7 7 12 12 12 20 20 20 7 7 7 11 11 11 20 20 20 4 4 5 5 6 6 13 13 14 14 19 19 14 14 16 16 15 15 31 31 6 6 32 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 19 19 7 7 7 13 13 9 9 9 9 13 13 13 13 14 14 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 3 15 8 9 10 5 14 1 7 1 7 4 14 4 14 13 15 18 32 11 12 20 11 12 20 11 12 20 1 5 1 5 1 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 15 6 15 16 19 16 19 18 31 18 31 2 3 2 3 17 33 17 33 16 33 16 5.6946 -179.3686 118.6433 0.1027 -115.7568 0.4939 179.4549 -179.4676 0.922 1.0551 -178.5552 -0.9617 -179.9808 178.5203 -0.4988 176.6364 -1.2248 -1.0013 179.3263 -58.823 65.9659 -176.047 56.2036 -179.0076 -61.0205 177.418 -57.7932 60.1939 179.7597 -0.6397 60.4014 -119.9981 -63.4942 116.1064 -178.7126 -58.0386 61.4715 -54.0881 66.5859 -173.9039 68.0563 -171.2696 -51.7595 64.2991 -176.3929 -57.0135 -61.4502 57.8579 177.2372 179.5556 -61.1363 58.243 -59.6057 -178.793 61.7355 65.9571 -53.2302 -172.7017 -175.3504 65.4623 -54.0091 -164.0964 13.7848 14.8137 -167.3051 2.7348 -177.0324 -174.9973 5.2356 -2.0237 178.9935 177.7575 -1.2253 71.8562 -113.1805 -107.9113 67.052 -0.0092 -179.4177 178.9632 -0.4453 1.6121 -178.9754 -178.7293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 527 A 508 A 508 804 527 69 69 1478.7255703288 34 34 34 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 -0.0374904895 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.161893 0.000000 6.937779 2.252529 0.000000 3.574342 3.037217 3.373149 0.000000 2.316127 4.511159 5.213053 2.254726 0.000000 5.046929 4.340265 4.661452 3.575417 2.770644 0.000000 2.489541 4.234860 4.727930 1.474996 2.306694 4.558568 0.000000 3.113923 4.307289 5.251314 2.503249 3.420669 5.664725 1.557880 0.000000 1.220665 5.022653 5.727222 2.379663 1.369902 4.114940 1.538784 2.536987 0.000000 3.089120 5.319019 5.232538 2.461764 3.348232 5.435176 1.536502 2.579113 2.493825 0.000000 3.537442 3.886923 5.436082 2.997647 3.481440 5.451991 2.562011 1.534835 2.980691 3.937056 0.000000 4.560059 4.241833 4.907199 3.073762 4.665901 6.546817 2.565077 1.532512 3.911690 3.058863 2.519647 0.000000 3.434401 3.306602 3.821564 1.280431 1.395463 2.383392 2.221500 3.340126 2.250142 3.278700 3.439943 4.212823 0.000000 4.760926 3.124965 3.466460 2.447967 2.486883 1.339861 3.664447 4.679135 3.642268 4.608081 4.541868 5.377974 1.475184 0.000000 5.938419 2.357189 2.392790 2.967008 3.764949 2.406170 4.401244 5.207815 4.756633 5.280346 5.033604 5.550667 2.514509 1.403073 0.000000 7.149203 3.325494 3.088028 4.341681 4.883380 2.784376 5.766747 6.594601 6.004903 6.585230 6.335603 6.911925 3.768574 2.399026 1.393949 0.000000 6.369092 4.879104 5.018906 4.718938 4.103274 1.334887 5.827159 6.895860 5.449602 6.658365 6.603438 7.672829 3.619463 2.299421 2.734169 2.391344 0.000000 7.339252 4.511923 4.409764 5.072702 5.024433 2.396633 6.380923 7.343315 6.301217 7.195676 7.033728 7.879414 4.205225 2.733175 2.400643 1.389691 1.392566 0.000000 6.247555 1.338692 1.211139 2.823022 4.388444 3.794844 4.243302 4.739844 5.036835 5.066291 4.657946 4.688187 3.018243 2.562409 1.499667 2.480396 4.233088 3.759934 0.000000 2.838906 5.394574 6.303849 3.400088 3.878884 6.396527 2.124558 1.096074 2.709135 2.754848 2.147513 2.151899 4.120933 5.537235 6.200387 7.583306 7.679659 8.246241 5.813724 0.000000 2.951816 6.216023 6.275658 3.408990 3.928890 6.289208 2.167796 2.777270 2.792477 1.092609 4.198861 3.326743 4.146926 5.546962 6.300213 7.618497 7.556589 8.182164 6.083892 2.506268 0.000000 4.133507 5.177425 4.810331 2.700192 4.161743 5.933456 2.171928 2.881696 3.448751 1.090140 4.296620 2.779807 3.764836 4.950516 5.350325 6.638265 7.067438 7.412917 4.873503 3.209483 1.780395 0.000000 3.254667 5.692849 5.352196 2.728997 3.240618 5.057225 2.174540 3.522171 2.665600 1.093116 4.728080 4.086351 3.234054 4.411476 5.185913 6.380960 6.232227 6.843821 5.215973 3.715941 1.774997 1.767542 0.000000 4.204044 2.851671 4.603197 2.714587 3.507295 4.940544 2.854292 2.182006 3.397894 4.287734 1.093728 2.788496 3.098737 3.928512 4.198579 5.451714 5.972879 6.239803 3.746808 3.067873 4.783247 4.513049 4.980815 0.000000 4.328728 4.494372 6.157305 4.011770 4.547071 6.484998 3.507651 2.167040 3.959352 4.736576 1.093537 2.741861 4.522087 5.567419 5.948837 7.217286 7.595641 7.967249 5.429680 2.485025 4.849839 4.998107 5.625891 1.767829 0.000000 2.974876 4.452531 6.049587 3.334269 3.054018 5.159962 2.813866 2.196255 2.621499 4.240916 1.094073 3.487808 3.401265 4.487726 5.220468 6.459446 6.340582 6.953948 5.149676 2.500914 4.425902 4.827868 4.880850 1.772321 1.762273 0.000000 5.102696 3.346835 3.910226 2.760914 4.697876 6.141946 2.818625 2.178084 4.239540 3.405172 2.822564 1.093828 3.937046 4.877233 4.806288 6.115963 7.153670 7.191275 3.769280 3.068425 3.957409 2.967492 4.287472 2.650094 3.164054 3.834094 0.000000 5.205099 4.735077 5.649333 4.042896 5.484093 7.386706 3.508623 2.162101 4.695302 4.064392 2.701216 1.094012 5.101600 6.223624 6.339187 7.671595 8.493660 8.668648 5.399683 2.515676 4.163713 3.807257 5.121106 3.049956 2.465988 3.714141 1.769565 0.000000 4.821385 5.030795 5.280799 3.510506 5.137729 7.079249 2.856809 2.195128 4.263324 2.759258 3.485008 1.092033 4.720803 5.930138 6.122908 7.476214 8.219510 8.439618 5.261102 2.482618 2.889460 2.243066 3.798893 3.823148 3.722232 4.350665 1.770730 1.762213 0.000000 2.697527 5.152517 5.901381 3.207227 1.012449 2.536632 3.298263 4.341911 2.127995 4.254042 4.223252 5.643746 2.144871 2.754263 4.134439 5.047470 3.791169 4.913128 5.010357 4.713152 4.757345 5.113721 4.012059 4.234689 5.243328 3.601867 5.676097 6.417363 6.134915 0.000000 8.077150 3.489655 2.992995 5.036772 5.857318 3.868275 6.500650 7.214639 6.903436 7.273279 6.950707 7.335195 4.656905 3.387772 2.150579 1.083916 3.384730 2.157138 2.665716 8.251270 8.329720 7.188012 7.126014 5.992737 7.752249 7.191966 6.434698 8.038982 7.890720 6.087915 0.000000 6.808146 5.924969 6.092610 5.617837 4.663622 2.060435 6.601443 7.708347 6.023452 7.397309 7.388315 8.591819 4.443358 3.264411 3.818685 3.384063 1.085148 2.158536 5.317450 8.414274 8.233175 7.894378 6.891009 6.830063 8.379640 7.002303 8.137155 9.411611 9.127602 4.140027 4.297978 0.000000 8.376845 5.380546 5.177503 6.144107 6.066808 3.366204 7.461611 8.416864 7.362190 8.246845 8.070996 8.920763 5.286198 3.815372 3.392014 2.157937 2.153798 1.082883 4.636269 9.326077 9.240083 8.439845 7.858175 7.247932 8.979860 7.980448 8.196510 9.694432 9.479804 5.884963 2.505038 2.494679 0.000000 6.614810 0.973024 2.340251 3.454140 5.192772 5.262905 4.507139 4.348590 5.506465 5.475638 4.032720 3.949455 4.002393 4.002424 3.205432 4.127128 5.817421 5.388382 1.896357 5.429176 6.327888 5.169713 5.972197 3.051955 4.467761 4.785568 2.957389 4.322284 4.710233 5.923373 4.125470 6.874128 6.218056 0.000000 C13H15N3O3 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 0 246.15739999999988 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;1;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8484,-2.5072,-.2041;-.9978,2.2371,-1.0211;-1.6413,2.6178,1.1037;.6757,.234,.5317;.6143,-1.8963,-.2045;-2.1548,-1.8492,-.1257;2.0679,-.2528,.5073;2.9446,.5945,-.4624;1.9557,-1.6976,-.0101;2.6262,-.2928,1.9382;2.4005,.5663,-1.8973;3.1096,2.0399,.0195;-.0685,-.7236,.1209;-1.5376,-.6666,0;-2.2367,.5484,.0604;-3.6299,.5062,.0443;-3.4888,-1.8712,-.171;-4.2693,-.7221,-.0731;-1.5747,1.8919,.1365;3.9262,.1069,-.4575;3.6651,-.631,1.9234;2.5757,.6964,2.3937;2.0441,-.9815,2.556;1.4145,1.0362,-1.9541;3.0727,1.1162,-2.5618;2.3169,-.4521,-2.2884;2.1389,2.5364,.1069;3.7123,2.6017,-.7003;3.613,2.1019,.9866;.1813,-2.754,-.5237;-4.1993,1.4265,.1062;-3.9508,-2.8465,-.2846;-5.3498,-.7894,-.0983;-.5746,3.1075,-.921; 0.6213180 0.2975418 0.2329217 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= 508 RedAO= T EigKep= 2.37D-06 NBF= 508 NBsUse= 506 1.00D-06 EigRej= 8.83D-07 NBFU= 506 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= 527 527 527 527 527 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -894.693945233596 -894.693945234 1 8.910043188379e+02 -5.044742302816e+03 1.780352729768e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774303864 LenY= 3774025608 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10518 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 840000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.02D-14 1.00D-09 XBig12= 2.32D+02 6.73D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.02D-14 1.00D-09 XBig12= 5.61D+01 1.22D+00. 102 vectors produced by pass 2 Test12= 3.02D-14 1.00D-09 XBig12= 4.59D-01 7.66D-02. 102 vectors produced by pass 3 Test12= 3.02D-14 1.00D-09 XBig12= 2.13D-03 3.85D-03. 102 vectors produced by pass 4 Test12= 3.02D-14 1.00D-09 XBig12= 6.43D-06 1.91D-04. 87 vectors produced by pass 5 Test12= 3.02D-14 1.00D-09 XBig12= 1.29D-08 8.36D-06. 37 vectors produced by pass 6 Test12= 3.02D-14 1.00D-09 XBig12= 1.98D-11 4.05D-07. 3 vectors produced by pass 7 Test12= 3.02D-14 1.00D-09 XBig12= 2.41D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 637 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.136 11.367 260.036 4.867 15.093 180.518 322.573 9.281 296.171 4.767 23.679 203.850 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT54662.400S Wed Jun 1 22:10:51 2022 -19.18308 -19.13363 -19.11791 -14.36485 -14.33723 -14.31120 -10.33153 -10.29068 -10.26727 -10.24787 -10.22558 -10.22144 -10.22053 -10.21122 -10.19870 -10.18080 -10.16380 -10.15226 -10.15191 -1.12772 -1.06913 -1.04019 -1.01149 -0.97129 -0.89394 -0.83742 -0.82268 -0.79521 -0.74931 -0.70977 -0.68715 -0.67628 -0.64955 -0.63269 -0.61184 -0.60960 -0.56589 -0.55377 -0.53116 -0.51089 -0.50922 -0.50409 -0.48614 -0.47267 -0.45739 -0.45444 -0.44578 -0.44025 -0.43104 -0.42573 -0.42231 -0.40707 -0.39719 -0.38848 -0.38598 -0.38164 -0.37410 -0.36374 -0.34526 -0.34128 -0.33786 -0.33165 -0.32455 -0.31592 -0.30509 -0.28897 -0.28540 -0.26493 -0.25999 -0.07640 -0.05475 -0.01797 -0.00628 0.00124 0.01354 0.01543 0.02354 0.02952 0.03504 0.03949 0.04128 0.04654 0.05170 0.05358 0.05548 0.06113 0.06931 0.07644 0.07937 0.08415 0.08584 0.08838 0.09074 0.09844 0.10241 0.10668 0.11063 0.11666 0.11709 0.12134 0.12431 0.12582 0.13228 0.13793 0.14246 0.14592 0.15391 0.15596 0.15796 0.15971 0.16674 0.16792 0.17009 0.17474 0.17717 0.17891 0.18426 0.18923 0.19303 0.19650 0.19760 0.20428 0.20571 0.20888 0.21256 0.21535 0.21966 0.22175 0.22764 0.22892 0.23242 0.23464 0.23690 0.24317 0.24685 0.25071 0.25380 0.25676 0.26163 0.26306 0.26647 0.27328 0.27859 0.28105 0.28266 0.28319 0.29027 0.29237 0.29663 0.29928 0.30085 0.30433 0.30842 0.31423 0.31832 0.32514 0.32660 0.33090 0.33382 0.33477 0.34474 0.34933 0.35438 0.35686 0.36400 0.36579 0.37047 0.37524 0.39041 0.39126 0.39584 0.39979 0.41206 0.42563 0.42642 0.42855 0.43602 0.44597 0.45520 0.46808 0.47748 0.48465 0.49125 0.50332 0.51126 0.52292 0.52740 0.53325 0.53868 0.54317 0.55488 0.56075 0.56578 0.57079 0.57899 0.58722 0.59778 0.59815 0.60951 0.61899 0.62333 0.62634 0.63714 0.64066 0.65203 0.65653 0.66153 0.67590 0.68207 0.68390 0.68555 0.69109 0.70255 0.70573 0.70981 0.71454 0.72511 0.72965 0.73334 0.74064 0.75792 0.76263 0.76368 0.76972 0.77914 0.78873 0.79377 0.79552 0.80079 0.80815 0.82411 0.83753 0.83876 0.84689 0.85396 0.87143 0.87791 0.88914 0.89857 0.90628 0.92058 0.93365 0.94845 0.95155 0.95281 0.96040 0.98045 0.99281 0.99555 1.01514 1.01760 1.03020 1.03637 1.04944 1.05495 1.07975 1.08686 1.09585 1.11831 1.12222 1.14162 1.15030 1.16042 1.16968 1.17637 1.19068 1.19507 1.20661 1.21360 1.22416 1.22952 1.24743 1.25336 1.25865 1.26202 1.29125 1.29364 1.30275 1.31286 1.32360 1.33866 1.35745 1.36095 1.38213 1.41826 1.44896 1.45419 1.45723 1.46988 1.48626 1.48891 1.49676 1.51011 1.52846 1.53312 1.54212 1.55109 1.55943 1.56462 1.56962 1.57877 1.58462 1.58745 1.59213 1.60096 1.61466 1.61915 1.63261 1.64813 1.65397 1.65822 1.66971 1.67558 1.68285 1.69058 1.69816 1.71087 1.72219 1.73806 1.74202 1.75689 1.76321 1.77015 1.77847 1.77962 1.79706 1.80947 1.81540 1.82225 1.83178 1.84285 1.85966 1.87832 1.88105 1.88874 1.90964 1.91690 1.92824 1.93407 1.95743 1.97086 1.97232 1.98391 2.01071 2.01407 2.02803 2.04369 2.05467 2.07112 2.08852 2.10777 2.11391 2.11986 2.13049 2.16018 2.16968 2.19781 2.20429 2.22955 2.24037 2.25197 2.28983 2.29963 2.31787 2.33143 2.36212 2.36582 2.38003 2.39531 2.40664 2.41767 2.43518 2.46386 2.48298 2.49291 2.50974 2.51574 2.52498 2.52784 2.54258 2.55751 2.56807 2.57734 2.58567 2.59765 2.61276 2.62031 2.64177 2.65739 2.65985 2.67463 2.69147 2.70843 2.71603 2.71960 2.72350 2.74014 2.75084 2.75326 2.76636 2.78547 2.78700 2.80575 2.82447 2.83143 2.83489 2.83723 2.85162 2.87139 2.89022 2.89440 2.90024 2.91021 2.91941 2.93551 2.94737 2.97409 2.97808 2.99102 2.99709 3.01482 3.02017 3.03024 3.05918 3.06496 3.07176 3.09812 3.14611 3.18165 3.20352 3.21450 3.21818 3.25465 3.27750 3.28424 3.33878 3.35281 3.36387 3.38407 3.40951 3.46516 3.49537 3.50848 3.53066 3.57374 3.58723 3.60106 3.65172 3.70799 3.77458 3.79123 3.79816 3.81228 3.81860 3.82607 3.83130 3.85601 3.86424 3.91210 3.93518 3.95582 3.98010 4.01663 4.02111 4.06386 4.09573 4.13991 4.19357 4.26110 4.30420 4.34489 4.41117 4.46498 4.61092 4.86587 4.92303 5.06620 5.10430 5.11218 5.16297 5.17667 5.25537 5.27705 5.41132 5.60189 5.80527 5.86126 23.66114 23.79171 23.81351 23.84068 23.89407 23.90495 23.93751 23.97916 23.99186 23.99305 24.02787 24.05569 24.12879 35.57628 35.67375 35.75967 49.88771 49.98901 50.05244 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 O O O N N N 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 -0.466717 -0.119122 -0.303954 0.178827 -0.253567 -0.053606 0.400024 0.021357 0.020277 -0.390590 -0.472282 -0.687492 -0.303305 -0.286355 0.526279 0.173874 0.029702 -0.265004 -0.607521 0.171859 0.181684 0.178388 0.171896 0.152992 0.157276 0.150345 0.158598 0.154282 0.156814 0.371497 0.185007 0.172816 0.180977 0.314747 -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 O O O N N N C C C C C C C C C C C C C -0.466717 0.195624 -0.303954 0.178827 0.117930 -0.053606 0.400024 0.193216 0.020277 0.141379 -0.011669 -0.217799 -0.303305 -0.286355 0.526279 0.358881 0.202517 -0.084028 -0.607521 -0.00000 -2.12018934e+00 5.17014998e-01 -8.47106394e-01 3.07136323e+02 1.13668508e+01 2.60035888e+02 4.86669530e+00 1.50929694e+01 1.80517788e+02 -16.3984 -5.0385 0.0004 0.0007 0.0008 11.9657 22.8649 48.0614 62.0634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6472 47.9627 62.0532 74.8957 90.5984 119.8348 136.7418 164.2725 173.9766 204.1979 217.6303 229.2929 237.1200 245.5460 290.2620 316.5715 330.7228 356.9225 372.0268 374.8463 421.7696 450.1855 469.7786 535.8366 556.3754 563.9520 595.5962 603.3685 639.0914 648.7620 686.3387 708.0717 740.2704 760.4871 770.9008 807.3798 814.9948 833.9195 867.9126 913.5391 942.0132 952.6906 972.7055 973.2623 979.7476 1014.3737 1064.2250 1066.2529 1076.8997 1099.3646 1121.2476 1133.7119 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H15N3O3)] 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 0 246.15739999999988 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/imidazolino #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 imazapyr CONF5 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 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 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 527 A 508 A 508 804 527 69 69 1478.7255703288 34 34 34 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 -0.0374904895 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.161893 0.000000 6.937779 2.252529 0.000000 3.574342 3.037217 3.373149 0.000000 2.316127 4.511159 5.213053 2.254726 0.000000 5.046929 4.340265 4.661452 3.575417 2.770644 0.000000 2.489541 4.234860 4.727930 1.474996 2.306694 4.558568 0.000000 3.113923 4.307289 5.251314 2.503249 3.420669 5.664725 1.557880 0.000000 1.220665 5.022653 5.727222 2.379663 1.369902 4.114940 1.538784 2.536987 0.000000 3.089120 5.319019 5.232538 2.461764 3.348232 5.435176 1.536502 2.579113 2.493825 0.000000 3.537442 3.886923 5.436082 2.997647 3.481440 5.451991 2.562011 1.534835 2.980691 3.937056 0.000000 4.560059 4.241833 4.907199 3.073762 4.665901 6.546817 2.565077 1.532512 3.911690 3.058863 2.519647 0.000000 3.434401 3.306602 3.821564 1.280431 1.395463 2.383392 2.221500 3.340126 2.250142 3.278700 3.439943 4.212823 0.000000 4.760926 3.124965 3.466460 2.447967 2.486883 1.339861 3.664447 4.679135 3.642268 4.608081 4.541868 5.377974 1.475184 0.000000 5.938419 2.357189 2.392790 2.967008 3.764949 2.406170 4.401244 5.207815 4.756633 5.280346 5.033604 5.550667 2.514509 1.403073 0.000000 7.149203 3.325494 3.088028 4.341681 4.883380 2.784376 5.766747 6.594601 6.004903 6.585230 6.335603 6.911925 3.768574 2.399026 1.393949 0.000000 6.369092 4.879104 5.018906 4.718938 4.103274 1.334887 5.827159 6.895860 5.449602 6.658365 6.603438 7.672829 3.619463 2.299421 2.734169 2.391344 0.000000 7.339252 4.511923 4.409764 5.072702 5.024433 2.396633 6.380923 7.343315 6.301217 7.195676 7.033728 7.879414 4.205225 2.733175 2.400643 1.389691 1.392566 0.000000 6.247555 1.338692 1.211139 2.823022 4.388444 3.794844 4.243302 4.739844 5.036835 5.066291 4.657946 4.688187 3.018243 2.562409 1.499667 2.480396 4.233088 3.759934 0.000000 2.838906 5.394574 6.303849 3.400088 3.878884 6.396527 2.124558 1.096074 2.709135 2.754848 2.147513 2.151899 4.120933 5.537235 6.200387 7.583306 7.679659 8.246241 5.813724 0.000000 2.951816 6.216023 6.275658 3.408990 3.928890 6.289208 2.167796 2.777270 2.792477 1.092609 4.198861 3.326743 4.146926 5.546962 6.300213 7.618497 7.556589 8.182164 6.083892 2.506268 0.000000 4.133507 5.177425 4.810331 2.700192 4.161743 5.933456 2.171928 2.881696 3.448751 1.090140 4.296620 2.779807 3.764836 4.950516 5.350325 6.638265 7.067438 7.412917 4.873503 3.209483 1.780395 0.000000 3.254667 5.692849 5.352196 2.728997 3.240618 5.057225 2.174540 3.522171 2.665600 1.093116 4.728080 4.086351 3.234054 4.411476 5.185913 6.380960 6.232227 6.843821 5.215973 3.715941 1.774997 1.767542 0.000000 4.204044 2.851671 4.603197 2.714587 3.507295 4.940544 2.854292 2.182006 3.397894 4.287734 1.093728 2.788496 3.098737 3.928512 4.198579 5.451714 5.972879 6.239803 3.746808 3.067873 4.783247 4.513049 4.980815 0.000000 4.328728 4.494372 6.157305 4.011770 4.547071 6.484998 3.507651 2.167040 3.959352 4.736576 1.093537 2.741861 4.522087 5.567419 5.948837 7.217286 7.595641 7.967249 5.429680 2.485025 4.849839 4.998107 5.625891 1.767829 0.000000 2.974876 4.452531 6.049587 3.334269 3.054018 5.159962 2.813866 2.196255 2.621499 4.240916 1.094073 3.487808 3.401265 4.487726 5.220468 6.459446 6.340582 6.953948 5.149676 2.500914 4.425902 4.827868 4.880850 1.772321 1.762273 0.000000 5.102696 3.346835 3.910226 2.760914 4.697876 6.141946 2.818625 2.178084 4.239540 3.405172 2.822564 1.093828 3.937046 4.877233 4.806288 6.115963 7.153670 7.191275 3.769280 3.068425 3.957409 2.967492 4.287472 2.650094 3.164054 3.834094 0.000000 5.205099 4.735077 5.649333 4.042896 5.484093 7.386706 3.508623 2.162101 4.695302 4.064392 2.701216 1.094012 5.101600 6.223624 6.339187 7.671595 8.493660 8.668648 5.399683 2.515676 4.163713 3.807257 5.121106 3.049956 2.465988 3.714141 1.769565 0.000000 4.821385 5.030795 5.280799 3.510506 5.137729 7.079249 2.856809 2.195128 4.263324 2.759258 3.485008 1.092033 4.720803 5.930138 6.122908 7.476214 8.219510 8.439618 5.261102 2.482618 2.889460 2.243066 3.798893 3.823148 3.722232 4.350665 1.770730 1.762213 0.000000 2.697527 5.152517 5.901381 3.207227 1.012449 2.536632 3.298263 4.341911 2.127995 4.254042 4.223252 5.643746 2.144871 2.754263 4.134439 5.047470 3.791169 4.913128 5.010357 4.713152 4.757345 5.113721 4.012059 4.234689 5.243328 3.601867 5.676097 6.417363 6.134915 0.000000 8.077150 3.489655 2.992995 5.036772 5.857318 3.868275 6.500650 7.214639 6.903436 7.273279 6.950707 7.335195 4.656905 3.387772 2.150579 1.083916 3.384730 2.157138 2.665716 8.251270 8.329720 7.188012 7.126014 5.992737 7.752249 7.191966 6.434698 8.038982 7.890720 6.087915 0.000000 6.808146 5.924969 6.092610 5.617837 4.663622 2.060435 6.601443 7.708347 6.023452 7.397309 7.388315 8.591819 4.443358 3.264411 3.818685 3.384063 1.085148 2.158536 5.317450 8.414274 8.233175 7.894378 6.891009 6.830063 8.379640 7.002303 8.137155 9.411611 9.127602 4.140027 4.297978 0.000000 8.376845 5.380546 5.177503 6.144107 6.066808 3.366204 7.461611 8.416864 7.362190 8.246845 8.070996 8.920763 5.286198 3.815372 3.392014 2.157937 2.153798 1.082883 4.636269 9.326077 9.240083 8.439845 7.858175 7.247932 8.979860 7.980448 8.196510 9.694432 9.479804 5.884963 2.505038 2.494679 0.000000 6.614810 0.973024 2.340251 3.454140 5.192772 5.262905 4.507139 4.348590 5.506465 5.475638 4.032720 3.949455 4.002393 4.002424 3.205432 4.127128 5.817421 5.388382 1.896357 5.429176 6.327888 5.169713 5.972197 3.051955 4.467761 4.785568 2.957389 4.322284 4.710233 5.923373 4.125470 6.874128 6.218056 0.000000 C13H15N3O3 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 0 246.15739999999988 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;1;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8484,-2.5072,-.2041;-.9978,2.2371,-1.0211;-1.6413,2.6178,1.1037;.6757,.234,.5317;.6143,-1.8963,-.2045;-2.1548,-1.8492,-.1257;2.0679,-.2528,.5073;2.9446,.5945,-.4624;1.9557,-1.6976,-.0101;2.6262,-.2928,1.9382;2.4005,.5663,-1.8973;3.1096,2.0399,.0195;-.0685,-.7236,.1209;-1.5376,-.6666,0;-2.2367,.5484,.0604;-3.6299,.5062,.0443;-3.4888,-1.8712,-.171;-4.2693,-.7221,-.0731;-1.5747,1.8919,.1365;3.9262,.1069,-.4575;3.6651,-.631,1.9234;2.5757,.6964,2.3937;2.0441,-.9815,2.556;1.4145,1.0362,-1.9541;3.0727,1.1162,-2.5618;2.3169,-.4521,-2.2884;2.1389,2.5364,.1069;3.7123,2.6017,-.7003;3.613,2.1019,.9866;.1813,-2.754,-.5237;-4.1993,1.4265,.1062;-3.9508,-2.8465,-.2846;-5.3498,-.7894,-.0983;-.5746,3.1075,-.921; 0.6213180 0.2975418 0.2329217 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= 508 RedAO= T EigKep= 2.37D-06 NBF= 508 NBsUse= 506 1.00D-06 EigRej= 8.83D-07 NBFU= 506 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= 527 527 527 527 527 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -894.693945233575 -894.693945234 1 8.910043199936e+02 -5.044742300988e+03 1.780352726784e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774303864 LenY= 3774025608 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. PT537S Wed Jun 1 22:11:27 2022 -19.18308 -19.13363 -19.11791 -14.36485 -14.33723 -14.31120 -10.33153 -10.29068 -10.26727 -10.24787 -10.22558 -10.22144 -10.22053 -10.21122 -10.19870 -10.18080 -10.16380 -10.15226 -10.15191 -1.12772 -1.06913 -1.04019 -1.01149 -0.97129 -0.89394 -0.83742 -0.82268 -0.79521 -0.74931 -0.70977 -0.68715 -0.67628 -0.64955 -0.63269 -0.61184 -0.60960 -0.56589 -0.55377 -0.53116 -0.51089 -0.50922 -0.50409 -0.48614 -0.47267 -0.45739 -0.45444 -0.44578 -0.44025 -0.43104 -0.42573 -0.42231 -0.40707 -0.39719 -0.38848 -0.38598 -0.38164 -0.37410 -0.36374 -0.34526 -0.34128 -0.33786 -0.33165 -0.32455 -0.31592 -0.30509 -0.28897 -0.28540 -0.26493 -0.25999 -0.07640 -0.05475 -0.01797 -0.00628 0.00124 0.01354 0.01543 0.02354 0.02952 0.03504 0.03949 0.04128 0.04654 0.05170 0.05358 0.05548 0.06113 0.06931 0.07644 0.07937 0.08415 0.08584 0.08838 0.09074 0.09844 0.10241 0.10668 0.11063 0.11666 0.11709 0.12134 0.12431 0.12582 0.13228 0.13793 0.14246 0.14592 0.15391 0.15596 0.15796 0.15971 0.16674 0.16792 0.17009 0.17474 0.17717 0.17891 0.18426 0.18923 0.19303 0.19650 0.19760 0.20428 0.20571 0.20888 0.21256 0.21535 0.21966 0.22175 0.22764 0.22892 0.23242 0.23464 0.23690 0.24317 0.24685 0.25071 0.25380 0.25676 0.26163 0.26306 0.26647 0.27328 0.27859 0.28105 0.28266 0.28319 0.29027 0.29237 0.29663 0.29928 0.30085 0.30433 0.30842 0.31423 0.31832 0.32514 0.32660 0.33090 0.33382 0.33477 0.34474 0.34933 0.35438 0.35686 0.36400 0.36579 0.37047 0.37524 0.39041 0.39126 0.39584 0.39979 0.41206 0.42563 0.42642 0.42855 0.43602 0.44597 0.45520 0.46808 0.47748 0.48465 0.49125 0.50332 0.51126 0.52292 0.52740 0.53325 0.53868 0.54317 0.55488 0.56075 0.56578 0.57079 0.57899 0.58722 0.59778 0.59815 0.60951 0.61899 0.62333 0.62634 0.63714 0.64066 0.65203 0.65653 0.66153 0.67590 0.68207 0.68390 0.68555 0.69109 0.70255 0.70573 0.70981 0.71454 0.72511 0.72965 0.73334 0.74064 0.75792 0.76263 0.76368 0.76972 0.77914 0.78873 0.79377 0.79552 0.80079 0.80815 0.82411 0.83753 0.83876 0.84689 0.85396 0.87143 0.87791 0.88914 0.89857 0.90628 0.92058 0.93365 0.94845 0.95155 0.95281 0.96040 0.98045 0.99281 0.99555 1.01514 1.01760 1.03020 1.03637 1.04944 1.05495 1.07975 1.08686 1.09585 1.11831 1.12222 1.14162 1.15030 1.16042 1.16968 1.17637 1.19068 1.19507 1.20661 1.21360 1.22416 1.22952 1.24743 1.25336 1.25865 1.26202 1.29125 1.29364 1.30275 1.31286 1.32360 1.33866 1.35745 1.36095 1.38213 1.41826 1.44896 1.45419 1.45723 1.46988 1.48626 1.48891 1.49676 1.51011 1.52846 1.53312 1.54212 1.55109 1.55943 1.56462 1.56962 1.57877 1.58462 1.58745 1.59213 1.60096 1.61466 1.61915 1.63261 1.64813 1.65397 1.65822 1.66971 1.67558 1.68285 1.69058 1.69816 1.71087 1.72219 1.73806 1.74202 1.75689 1.76321 1.77015 1.77847 1.77962 1.79706 1.80947 1.81540 1.82225 1.83178 1.84285 1.85966 1.87832 1.88105 1.88874 1.90964 1.91690 1.92824 1.93407 1.95743 1.97086 1.97232 1.98391 2.01071 2.01407 2.02803 2.04369 2.05467 2.07112 2.08852 2.10777 2.11391 2.11986 2.13049 2.16018 2.16968 2.19781 2.20429 2.22955 2.24037 2.25197 2.28983 2.29963 2.31787 2.33143 2.36212 2.36582 2.38003 2.39531 2.40664 2.41767 2.43518 2.46386 2.48298 2.49291 2.50974 2.51574 2.52498 2.52784 2.54258 2.55751 2.56807 2.57734 2.58567 2.59765 2.61276 2.62031 2.64177 2.65739 2.65985 2.67463 2.69147 2.70843 2.71603 2.71960 2.72350 2.74014 2.75084 2.75326 2.76636 2.78547 2.78700 2.80575 2.82447 2.83143 2.83489 2.83723 2.85162 2.87139 2.89022 2.89440 2.90024 2.91021 2.91941 2.93551 2.94737 2.97409 2.97808 2.99102 2.99709 3.01482 3.02017 3.03024 3.05918 3.06496 3.07176 3.09812 3.14611 3.18165 3.20352 3.21450 3.21818 3.25465 3.27750 3.28424 3.33878 3.35281 3.36387 3.38407 3.40951 3.46516 3.49537 3.50848 3.53066 3.57374 3.58723 3.60106 3.65172 3.70799 3.77458 3.79123 3.79816 3.81228 3.81860 3.82607 3.83130 3.85601 3.86424 3.91210 3.93518 3.95582 3.98010 4.01663 4.02111 4.06386 4.09573 4.13991 4.19357 4.26110 4.30420 4.34489 4.41117 4.46498 4.61092 4.86587 4.92303 5.06620 5.10430 5.11218 5.16297 5.17667 5.25537 5.27705 5.41132 5.60189 5.80527 5.86126 23.66114 23.79171 23.81351 23.84068 23.89407 23.90495 23.93751 23.97916 23.99186 23.99305 24.02787 24.05569 24.12879 35.57628 35.67375 35.75967 49.88771 49.98901 50.05244 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 O O O N N N 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 -0.466717 -0.119122 -0.303954 0.178826 -0.253567 -0.053606 0.400023 0.021357 0.020277 -0.390589 -0.472282 -0.687492 -0.303305 -0.286355 0.526279 0.173874 0.029702 -0.265004 -0.607521 0.171859 0.181684 0.178388 0.171896 0.152992 0.157276 0.150345 0.158598 0.154282 0.156814 0.371497 0.185007 0.172816 0.180977 0.314747 -0.00000 -5.3890 1.3141 -2.1531 5.9501 -95.8602 -117.0176 -116.2810 19.4178 5.9589 -8.3340 13.8594 -7.2980 -6.5614 19.4178 5.9589 -8.3340 -150.3177 32.6162 -1.0444 -38.2775 30.3104 -0.7751 19.9870 -7.8512 -29.2486 1.3983 -3650.8102 -1692.7368 -625.9867 203.5553 42.6535 130.0752 -80.1272 8.7932 -11.3362 -1059.3840 -826.7821 -403.5045 -24.7495 43.1803 7.5511 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2022-06-01T00:00:00.000 0 Wavefunction imazapyr CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-894.6939452 RMSD=2.973e-09 Dipole=2.1320067,-0.3843047,-0.8871056 Quadrupole=9.7147574,-6.0662303,-3.6485271,15.1251896,-3.0023108,6.0095115 PG=C01 [X(C13H15N3O3)] 0 -2.9235451097 2.4189838842 0.0246378676 0 1.0218011968 -2.1373299136 -1.25722598 0 1.6691110963 -2.7198310978 0.8201684388 0 -0.695767219 -0.3379349227 0.4854225675 0 -0.6772366671 1.8571723417 -0.0293102849 0 2.0921191376 1.8589179837 0.0551473041 0 -2.097690092 0.1201366475 0.5053461606 0 -2.9548622261 -0.641430537 -0.5492926078 0 -2.0145743051 1.6122470698 0.1385307089 0 -2.6593946543 0.0023643619 1.930637375 0 -2.4088937487 -0.4556363537 -1.9716557678 0 -3.0907776068 -2.1315384041 -0.2180863115 0 0.0291452226 0.6715904265 0.1774222343 0 1.4993397681 0.6573207069 0.0570385323 0 2.2233962835 -0.542938851 -0.004058772 0 3.6154659746 -0.4708622206 -0.0103493345 0 3.425392373 1.9127514503 0.0176249094 0 4.2293636429 0.7758325486 0.000740188 0 1.5893094881 -1.9004468529 -0.068143742 0 -3.9464084149 -0.177069307 -0.4984750971 0 -3.704987048 0.31904456 1.9463087981 0 -2.5892056431 -1.0268661987 2.2830041532 0 -2.0927863948 0.6361758567 2.6177623485 0 -1.4132742172 -0.8970781415 -2.072217492 0 -3.0682983571 -0.9484617882 -2.6914702528 0 -2.3456988863 0.5988451081 -2.2563872326 0 -2.1101108283 -2.6143843797 -0.1779433513 0 -3.6802983963 -2.6290975676 -0.9938197545 0 -3.5944737038 -2.3022460258 0.7356883015 0 -0.261533608 2.7516656332 -0.2576219533 0 4.2037306291 -1.3807599811 -0.0404184043 0 3.8672921973 2.9037783847 0.0059725682 0 5.3082745934 0.8674515593 -0.0131547967 0 0.6165817301 -3.0219145962 -1.2480924059 Gaussian 16 1-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H15N3O3)] 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 0 246.15739999999988 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;1;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9235,2.419,.0246;1.0218,-2.1373,-1.2572;1.6691,-2.7198,.8202;-.6958,-.3379,.4854;-.6772,1.8572,-.0293;2.0921,1.8589,.0551;-2.0977,.1201,.5053;-2.9549,-.6414,-.5493;-2.0146,1.6122,.1385;-2.6594,.0024,1.9306;-2.4089,-.4556,-1.9717;-3.0908,-2.1315,-.2181;.0291,.6716,.1774;1.4993,.6573,.057;2.2234,-.5429,-.0041;3.6155,-.4709,-.0103;3.4254,1.9128,.0176;4.2294,.7758,.0007;1.5893,-1.9004,-.0681;-3.9464,-.1771,-.4985;-3.705,.319,1.9463;-2.5892,-1.0269,2.283;-2.0928,.6362,2.6178;-1.4133,-.8971,-2.0722;-3.0683,-.9485,-2.6915;-2.3457,.5988,-2.2564;-2.1101,-2.6144,-.1779;-3.6803,-2.6291,-.9938;-3.5945,-2.3022,.7357;-.2615,2.7517,-.2576;4.2037,-1.3808,-.0404;3.8673,2.9038,.006;5.3083,.8675,-.0132;.6166,-3.0219,-1.2481; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/imidazolino #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 imazapyr CONF5 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 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 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 527 A 508 A 508 804 527 69 69 1478.7255703288 34 34 34 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 -0.0374904895 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.161893 0.000000 6.937779 2.252529 0.000000 3.574342 3.037217 3.373149 0.000000 2.316127 4.511159 5.213053 2.254726 0.000000 5.046929 4.340265 4.661452 3.575417 2.770644 0.000000 2.489541 4.234860 4.727930 1.474996 2.306694 4.558568 0.000000 3.113923 4.307289 5.251314 2.503249 3.420669 5.664725 1.557880 0.000000 1.220665 5.022653 5.727222 2.379663 1.369902 4.114940 1.538784 2.536987 0.000000 3.089120 5.319019 5.232538 2.461764 3.348232 5.435176 1.536502 2.579113 2.493825 0.000000 3.537442 3.886923 5.436082 2.997647 3.481440 5.451991 2.562011 1.534835 2.980691 3.937056 0.000000 4.560059 4.241833 4.907199 3.073762 4.665901 6.546817 2.565077 1.532512 3.911690 3.058863 2.519647 0.000000 3.434401 3.306602 3.821564 1.280431 1.395463 2.383392 2.221500 3.340126 2.250142 3.278700 3.439943 4.212823 0.000000 4.760926 3.124965 3.466460 2.447967 2.486883 1.339861 3.664447 4.679135 3.642268 4.608081 4.541868 5.377974 1.475184 0.000000 5.938419 2.357189 2.392790 2.967008 3.764949 2.406170 4.401244 5.207815 4.756633 5.280346 5.033604 5.550667 2.514509 1.403073 0.000000 7.149203 3.325494 3.088028 4.341681 4.883380 2.784376 5.766747 6.594601 6.004903 6.585230 6.335603 6.911925 3.768574 2.399026 1.393949 0.000000 6.369092 4.879104 5.018906 4.718938 4.103274 1.334887 5.827159 6.895860 5.449602 6.658365 6.603438 7.672829 3.619463 2.299421 2.734169 2.391344 0.000000 7.339252 4.511923 4.409764 5.072702 5.024433 2.396633 6.380923 7.343315 6.301217 7.195676 7.033728 7.879414 4.205225 2.733175 2.400643 1.389691 1.392566 0.000000 6.247555 1.338692 1.211139 2.823022 4.388444 3.794844 4.243302 4.739844 5.036835 5.066291 4.657946 4.688187 3.018243 2.562409 1.499667 2.480396 4.233088 3.759934 0.000000 2.838906 5.394574 6.303849 3.400088 3.878884 6.396527 2.124558 1.096074 2.709135 2.754848 2.147513 2.151899 4.120933 5.537235 6.200387 7.583306 7.679659 8.246241 5.813724 0.000000 2.951816 6.216023 6.275658 3.408990 3.928890 6.289208 2.167796 2.777270 2.792477 1.092609 4.198861 3.326743 4.146926 5.546962 6.300213 7.618497 7.556589 8.182164 6.083892 2.506268 0.000000 4.133507 5.177425 4.810331 2.700192 4.161743 5.933456 2.171928 2.881696 3.448751 1.090140 4.296620 2.779807 3.764836 4.950516 5.350325 6.638265 7.067438 7.412917 4.873503 3.209483 1.780395 0.000000 3.254667 5.692849 5.352196 2.728997 3.240618 5.057225 2.174540 3.522171 2.665600 1.093116 4.728080 4.086351 3.234054 4.411476 5.185913 6.380960 6.232227 6.843821 5.215973 3.715941 1.774997 1.767542 0.000000 4.204044 2.851671 4.603197 2.714587 3.507295 4.940544 2.854292 2.182006 3.397894 4.287734 1.093728 2.788496 3.098737 3.928512 4.198579 5.451714 5.972879 6.239803 3.746808 3.067873 4.783247 4.513049 4.980815 0.000000 4.328728 4.494372 6.157305 4.011770 4.547071 6.484998 3.507651 2.167040 3.959352 4.736576 1.093537 2.741861 4.522087 5.567419 5.948837 7.217286 7.595641 7.967249 5.429680 2.485025 4.849839 4.998107 5.625891 1.767829 0.000000 2.974876 4.452531 6.049587 3.334269 3.054018 5.159962 2.813866 2.196255 2.621499 4.240916 1.094073 3.487808 3.401265 4.487726 5.220468 6.459446 6.340582 6.953948 5.149676 2.500914 4.425902 4.827868 4.880850 1.772321 1.762273 0.000000 5.102696 3.346835 3.910226 2.760914 4.697876 6.141946 2.818625 2.178084 4.239540 3.405172 2.822564 1.093828 3.937046 4.877233 4.806288 6.115963 7.153670 7.191275 3.769280 3.068425 3.957409 2.967492 4.287472 2.650094 3.164054 3.834094 0.000000 5.205099 4.735077 5.649333 4.042896 5.484093 7.386706 3.508623 2.162101 4.695302 4.064392 2.701216 1.094012 5.101600 6.223624 6.339187 7.671595 8.493660 8.668648 5.399683 2.515676 4.163713 3.807257 5.121106 3.049956 2.465988 3.714141 1.769565 0.000000 4.821385 5.030795 5.280799 3.510506 5.137729 7.079249 2.856809 2.195128 4.263324 2.759258 3.485008 1.092033 4.720803 5.930138 6.122908 7.476214 8.219510 8.439618 5.261102 2.482618 2.889460 2.243066 3.798893 3.823148 3.722232 4.350665 1.770730 1.762213 0.000000 2.697527 5.152517 5.901381 3.207227 1.012449 2.536632 3.298263 4.341911 2.127995 4.254042 4.223252 5.643746 2.144871 2.754263 4.134439 5.047470 3.791169 4.913128 5.010357 4.713152 4.757345 5.113721 4.012059 4.234689 5.243328 3.601867 5.676097 6.417363 6.134915 0.000000 8.077150 3.489655 2.992995 5.036772 5.857318 3.868275 6.500650 7.214639 6.903436 7.273279 6.950707 7.335195 4.656905 3.387772 2.150579 1.083916 3.384730 2.157138 2.665716 8.251270 8.329720 7.188012 7.126014 5.992737 7.752249 7.191966 6.434698 8.038982 7.890720 6.087915 0.000000 6.808146 5.924969 6.092610 5.617837 4.663622 2.060435 6.601443 7.708347 6.023452 7.397309 7.388315 8.591819 4.443358 3.264411 3.818685 3.384063 1.085148 2.158536 5.317450 8.414274 8.233175 7.894378 6.891009 6.830063 8.379640 7.002303 8.137155 9.411611 9.127602 4.140027 4.297978 0.000000 8.376845 5.380546 5.177503 6.144107 6.066808 3.366204 7.461611 8.416864 7.362190 8.246845 8.070996 8.920763 5.286198 3.815372 3.392014 2.157937 2.153798 1.082883 4.636269 9.326077 9.240083 8.439845 7.858175 7.247932 8.979860 7.980448 8.196510 9.694432 9.479804 5.884963 2.505038 2.494679 0.000000 6.614810 0.973024 2.340251 3.454140 5.192772 5.262905 4.507139 4.348590 5.506465 5.475638 4.032720 3.949455 4.002393 4.002424 3.205432 4.127128 5.817421 5.388382 1.896357 5.429176 6.327888 5.169713 5.972197 3.051955 4.467761 4.785568 2.957389 4.322284 4.710233 5.923373 4.125470 6.874128 6.218056 0.000000 C13H15N3O3 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 0 246.15739999999988 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;1;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8484,-2.5072,-.2041;-.9978,2.2371,-1.0211;-1.6413,2.6178,1.1037;.6757,.234,.5317;.6143,-1.8963,-.2045;-2.1548,-1.8492,-.1257;2.0679,-.2528,.5073;2.9446,.5945,-.4624;1.9557,-1.6976,-.0101;2.6262,-.2928,1.9382;2.4005,.5663,-1.8973;3.1096,2.0399,.0195;-.0685,-.7236,.1209;-1.5376,-.6666,0;-2.2367,.5484,.0604;-3.6299,.5062,.0443;-3.4888,-1.8712,-.171;-4.2693,-.7221,-.0731;-1.5747,1.8919,.1365;3.9262,.1069,-.4575;3.6651,-.631,1.9234;2.5757,.6964,2.3937;2.0441,-.9815,2.556;1.4145,1.0362,-1.9541;3.0727,1.1162,-2.5618;2.3169,-.4521,-2.2884;2.1389,2.5364,.1069;3.7123,2.6017,-.7003;3.613,2.1019,.9866;.1813,-2.754,-.5237;-4.1993,1.4265,.1062;-3.9508,-2.8465,-.2846;-5.3498,-.7894,-.0983;-.5746,3.1075,-.921; 0.6213180 0.2975418 0.2329217 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= 508 RedAO= T EigKep= 2.37D-06 NBF= 508 NBsUse= 506 1.00D-06 EigRej= 8.83D-07 NBFU= 506 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= 527 527 527 527 527 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -894.693945233575 -894.693945234 1 8.910043199936e+02 -5.044742300988e+03 1.780352726784e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774303864 LenY= 3774025608 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 4.1767 296.85 0.0025 0.000 68 70 0.68824 -894.540454232 2 Singlet-A 4.4467 278.82 0.1160 0.000 66 70 0.21202 67 70 0.25830 69 70 0.61411 3 Singlet-A 4.6063 269.16 0.0502 0.000 65 70 -0.11572 66 70 0.30347 67 70 0.51819 69 70 -0.32409 4 Singlet-A 4.8476 255.76 0.0413 0.000 65 70 -0.18188 66 70 0.18547 69 71 0.63604 5 Singlet-A 4.9896 248.48 0.0350 0.000 65 70 0.11214 66 70 -0.34028 66 71 0.30374 67 70 0.29374 67 71 0.34971 68 71 0.19496 69 71 0.12406 6 Singlet-A 5.1057 242.84 0.0503 0.000 66 70 0.22337 67 70 -0.13991 68 71 0.61088 69 71 -0.13402 7 Singlet-A 5.1615 240.21 0.0493 0.000 65 71 -0.14055 66 70 0.30801 66 71 0.26542 67 70 -0.16938 67 71 0.41581 68 71 -0.26022 69 71 -0.14878 8 Singlet-A 5.4193 228.78 0.0337 0.000 64 70 0.29234 65 70 0.37902 66 71 0.15588 67 71 -0.14021 68 72 -0.32193 68 73 0.25288 9 Singlet-A 5.4827 226.14 0.0526 0.000 64 70 -0.24069 65 70 0.19796 66 70 0.10490 66 71 0.38217 67 71 -0.32094 67 72 -0.11127 68 72 0.17645 68 73 -0.18770 10 Singlet-A 5.5292 224.23 0.1657 0.000 63 70 -0.20058 63 71 -0.13689 65 70 0.39209 66 70 0.14835 66 71 -0.18448 67 72 0.16184 67 73 0.11501 68 72 0.28006 68 73 -0.17068 69 72 0.14248 PT21202.200S Wed Jun 1 22:33:39 2022 -19.18308 -19.13363 -19.11791 -14.36485 -14.33723 -14.31120 -10.33153 -10.29068 -10.26727 -10.24787 -10.22558 -10.22144 -10.22053 -10.21122 -10.19870 -10.18080 -10.16380 -10.15226 -10.15191 -1.12772 -1.06913 -1.04019 -1.01149 -0.97129 -0.89394 -0.83742 -0.82268 -0.79521 -0.74931 -0.70977 -0.68715 -0.67628 -0.64955 -0.63269 -0.61184 -0.60960 -0.56589 -0.55377 -0.53116 -0.51089 -0.50922 -0.50409 -0.48614 -0.47267 -0.45739 -0.45444 -0.44578 -0.44025 -0.43104 -0.42573 -0.42231 -0.40707 -0.39719 -0.38848 -0.38598 -0.38164 -0.37410 -0.36374 -0.34526 -0.34128 -0.33786 -0.33165 -0.32455 -0.31592 -0.30509 -0.28897 -0.28540 -0.26493 -0.25999 -0.07640 -0.05475 -0.01797 -0.00628 0.00124 0.01354 0.01543 0.02354 0.02952 0.03504 0.03949 0.04128 0.04654 0.05170 0.05358 0.05548 0.06113 0.06931 0.07644 0.07937 0.08415 0.08584 0.08838 0.09074 0.09844 0.10241 0.10668 0.11063 0.11666 0.11709 0.12134 0.12431 0.12582 0.13228 0.13793 0.14246 0.14592 0.15391 0.15596 0.15796 0.15971 0.16674 0.16792 0.17009 0.17474 0.17717 0.17891 0.18426 0.18923 0.19303 0.19650 0.19760 0.20428 0.20571 0.20888 0.21256 0.21535 0.21966 0.22175 0.22764 0.22892 0.23242 0.23464 0.23690 0.24317 0.24685 0.25071 0.25380 0.25676 0.26163 0.26306 0.26647 0.27328 0.27859 0.28105 0.28266 0.28319 0.29027 0.29237 0.29663 0.29928 0.30085 0.30433 0.30842 0.31423 0.31832 0.32514 0.32660 0.33090 0.33382 0.33477 0.34474 0.34933 0.35438 0.35686 0.36400 0.36579 0.37047 0.37524 0.39041 0.39126 0.39584 0.39979 0.41206 0.42563 0.42642 0.42855 0.43602 0.44597 0.45520 0.46808 0.47748 0.48465 0.49125 0.50332 0.51126 0.52292 0.52740 0.53325 0.53868 0.54317 0.55488 0.56075 0.56578 0.57079 0.57899 0.58722 0.59778 0.59815 0.60951 0.61899 0.62333 0.62634 0.63714 0.64066 0.65203 0.65653 0.66153 0.67590 0.68207 0.68390 0.68555 0.69109 0.70255 0.70573 0.70981 0.71454 0.72511 0.72965 0.73334 0.74064 0.75792 0.76263 0.76368 0.76972 0.77914 0.78873 0.79377 0.79552 0.80079 0.80815 0.82411 0.83753 0.83876 0.84689 0.85396 0.87143 0.87791 0.88914 0.89857 0.90628 0.92058 0.93365 0.94845 0.95155 0.95281 0.96040 0.98045 0.99281 0.99555 1.01514 1.01760 1.03020 1.03637 1.04944 1.05495 1.07975 1.08686 1.09585 1.11831 1.12222 1.14162 1.15030 1.16042 1.16968 1.17637 1.19068 1.19507 1.20661 1.21360 1.22416 1.22952 1.24743 1.25336 1.25865 1.26202 1.29125 1.29364 1.30275 1.31286 1.32360 1.33866 1.35745 1.36095 1.38213 1.41826 1.44896 1.45419 1.45723 1.46988 1.48626 1.48891 1.49676 1.51011 1.52846 1.53312 1.54212 1.55109 1.55943 1.56462 1.56962 1.57877 1.58462 1.58745 1.59213 1.60096 1.61466 1.61915 1.63261 1.64813 1.65397 1.65822 1.66971 1.67558 1.68285 1.69058 1.69816 1.71087 1.72219 1.73806 1.74202 1.75689 1.76321 1.77015 1.77847 1.77962 1.79706 1.80947 1.81540 1.82225 1.83178 1.84285 1.85966 1.87832 1.88105 1.88874 1.90964 1.91690 1.92824 1.93407 1.95743 1.97086 1.97232 1.98391 2.01071 2.01407 2.02803 2.04369 2.05467 2.07112 2.08852 2.10777 2.11391 2.11986 2.13049 2.16018 2.16968 2.19781 2.20429 2.22955 2.24037 2.25197 2.28983 2.29963 2.31787 2.33143 2.36212 2.36582 2.38003 2.39531 2.40664 2.41767 2.43518 2.46386 2.48298 2.49291 2.50974 2.51574 2.52498 2.52784 2.54258 2.55751 2.56807 2.57734 2.58567 2.59765 2.61276 2.62031 2.64177 2.65739 2.65985 2.67463 2.69147 2.70843 2.71603 2.71960 2.72350 2.74014 2.75084 2.75326 2.76636 2.78547 2.78700 2.80575 2.82447 2.83143 2.83489 2.83723 2.85162 2.87139 2.89022 2.89440 2.90024 2.91021 2.91941 2.93551 2.94737 2.97409 2.97808 2.99102 2.99709 3.01482 3.02017 3.03024 3.05918 3.06496 3.07176 3.09812 3.14611 3.18165 3.20352 3.21450 3.21818 3.25465 3.27750 3.28424 3.33878 3.35281 3.36387 3.38407 3.40951 3.46516 3.49537 3.50848 3.53066 3.57374 3.58723 3.60106 3.65172 3.70799 3.77458 3.79123 3.79816 3.81228 3.81860 3.82607 3.83130 3.85601 3.86424 3.91210 3.93518 3.95582 3.98010 4.01663 4.02111 4.06386 4.09573 4.13991 4.19357 4.26110 4.30420 4.34489 4.41117 4.46498 4.61092 4.86587 4.92303 5.06620 5.10430 5.11218 5.16297 5.17667 5.25537 5.27705 5.41132 5.60189 5.80527 5.86126 23.66114 23.79171 23.81351 23.84068 23.89407 23.90495 23.93751 23.97916 23.99186 23.99305 24.02787 24.05569 24.12879 35.57628 35.67375 35.75967 49.88771 49.98901 50.05244 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 O O O N N N 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 -0.466717 -0.119122 -0.303954 0.178826 -0.253567 -0.053606 0.400023 0.021357 0.020277 -0.390589 -0.472282 -0.687492 -0.303305 -0.286355 0.526279 0.173874 0.029702 -0.265004 -0.607521 0.171859 0.181684 0.178388 0.171896 0.152992 0.157276 0.150345 0.158598 0.154282 0.156814 0.371497 0.185007 0.172816 0.180977 0.314747 -0.00000 -5.3890 1.3141 -2.1531 5.9501 -95.8602 -117.0176 -116.2810 19.4178 5.9589 -8.3340 13.8594 -7.2980 -6.5614 19.4178 5.9589 -8.3340 -150.3177 32.6162 -1.0444 -38.2775 30.3104 -0.7751 19.9870 -7.8512 -29.2486 1.3983 -3650.8102 -1692.7368 -625.9867 203.5553 42.6535 130.0752 -80.1272 8.7932 -11.3362 -1059.3840 -826.7821 -403.5045 -24.7495 43.1803 7.5511 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2022-06-01T00:00:00.000 0 Electronic spectrum imazapyr CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-894.6939452 RMSD=2.951e-09 PG=C01 [X(C13H15N3O3)] 0 -2.9235451097 2.4189838842 0.0246378676 0 1.0218011968 -2.1373299136 -1.25722598 0 1.6691110963 -2.7198310978 0.8201684388 0 -0.695767219 -0.3379349227 0.4854225675 0 -0.6772366671 1.8571723417 -0.0293102849 0 2.0921191376 1.8589179837 0.0551473041 0 -2.097690092 0.1201366475 0.5053461606 0 -2.9548622261 -0.641430537 -0.5492926078 0 -2.0145743051 1.6122470698 0.1385307089 0 -2.6593946543 0.0023643619 1.930637375 0 -2.4088937487 -0.4556363537 -1.9716557678 0 -3.0907776068 -2.1315384041 -0.2180863115 0 0.0291452226 0.6715904265 0.1774222343 0 1.4993397681 0.6573207069 0.0570385323 0 2.2233962835 -0.542938851 -0.004058772 0 3.6154659746 -0.4708622206 -0.0103493345 0 3.425392373 1.9127514503 0.0176249094 0 4.2293636429 0.7758325486 0.000740188 0 1.5893094881 -1.9004468529 -0.068143742 0 -3.9464084149 -0.177069307 -0.4984750971 0 -3.704987048 0.31904456 1.9463087981 0 -2.5892056431 -1.0268661987 2.2830041532 0 -2.0927863948 0.6361758567 2.6177623485 0 -1.4132742172 -0.8970781415 -2.072217492 0 -3.0682983571 -0.9484617882 -2.6914702528 0 -2.3456988863 0.5988451081 -2.2563872326 0 -2.1101108283 -2.6143843797 -0.1779433513 0 -3.6802983963 -2.6290975676 -0.9938197545 0 -3.5944737038 -2.3022460258 0.7356883015 0 -0.261533608 2.7516656332 -0.2576219533 0 4.2037306291 -1.3807599811 -0.0404184043 0 3.8672921973 2.9037783847 0.0059725682 0 5.3082745934 0.8674515593 -0.0131547967 0 0.6165817301 -3.0219145962 -1.2480924059 Gaussian 16 1-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H15N3O3)] 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 0 246.15739999999988 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;1;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9235,2.419,.0246;1.0218,-2.1373,-1.2572;1.6691,-2.7198,.8202;-.6958,-.3379,.4854;-.6772,1.8572,-.0293;2.0921,1.8589,.0551;-2.0977,.1201,.5053;-2.9549,-.6414,-.5493;-2.0146,1.6122,.1385;-2.6594,.0024,1.9306;-2.4089,-.4556,-1.9717;-3.0908,-2.1315,-.2181;.0291,.6716,.1774;1.4993,.6573,.057;2.2234,-.5429,-.0041;3.6155,-.4709,-.0103;3.4254,1.9128,.0176;4.2294,.7758,.0007;1.5893,-1.9004,-.0681;-3.9464,-.1771,-.4985;-3.705,.319,1.9463;-2.5892,-1.0269,2.283;-2.0928,.6362,2.6178;-1.4133,-.8971,-2.0722;-3.0683,-.9485,-2.6915;-2.3457,.5988,-2.2564;-2.1101,-2.6144,-.1779;-3.6803,-2.6291,-.9938;-3.5945,-2.3022,.7357;-.2615,2.7517,-.2576;4.2037,-1.3808,-.0404;3.8673,2.9038,.006;5.3083,.8675,-.0132;.6166,-3.0219,-1.2481; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/imidazolino #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 imazapyr CONF5 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 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 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 990 A 876 A 876 1267 990 69 69 1478.7255703288 34 34 34 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 -0.0374904895 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.161893 0.000000 6.937779 2.252529 0.000000 3.574342 3.037217 3.373149 0.000000 2.316127 4.511159 5.213053 2.254726 0.000000 5.046929 4.340265 4.661452 3.575417 2.770644 0.000000 2.489541 4.234860 4.727930 1.474996 2.306694 4.558568 0.000000 3.113923 4.307289 5.251314 2.503249 3.420669 5.664725 1.557880 0.000000 1.220665 5.022653 5.727222 2.379663 1.369902 4.114940 1.538784 2.536987 0.000000 3.089120 5.319019 5.232538 2.461764 3.348232 5.435176 1.536502 2.579113 2.493825 0.000000 3.537442 3.886923 5.436082 2.997647 3.481440 5.451991 2.562011 1.534835 2.980691 3.937056 0.000000 4.560059 4.241833 4.907199 3.073762 4.665901 6.546817 2.565077 1.532512 3.911690 3.058863 2.519647 0.000000 3.434401 3.306602 3.821564 1.280431 1.395463 2.383392 2.221500 3.340126 2.250142 3.278700 3.439943 4.212823 0.000000 4.760926 3.124965 3.466460 2.447967 2.486883 1.339861 3.664447 4.679135 3.642268 4.608081 4.541868 5.377974 1.475184 0.000000 5.938419 2.357189 2.392790 2.967008 3.764949 2.406170 4.401244 5.207815 4.756633 5.280346 5.033604 5.550667 2.514509 1.403073 0.000000 7.149203 3.325494 3.088028 4.341681 4.883380 2.784376 5.766747 6.594601 6.004903 6.585230 6.335603 6.911925 3.768574 2.399026 1.393949 0.000000 6.369092 4.879104 5.018906 4.718938 4.103274 1.334887 5.827159 6.895860 5.449602 6.658365 6.603438 7.672829 3.619463 2.299421 2.734169 2.391344 0.000000 7.339252 4.511923 4.409764 5.072702 5.024433 2.396633 6.380923 7.343315 6.301217 7.195676 7.033728 7.879414 4.205225 2.733175 2.400643 1.389691 1.392566 0.000000 6.247555 1.338692 1.211139 2.823022 4.388444 3.794844 4.243302 4.739844 5.036835 5.066291 4.657946 4.688187 3.018243 2.562409 1.499667 2.480396 4.233088 3.759934 0.000000 2.838906 5.394574 6.303849 3.400088 3.878884 6.396527 2.124558 1.096074 2.709135 2.754848 2.147513 2.151899 4.120933 5.537235 6.200387 7.583306 7.679659 8.246241 5.813724 0.000000 2.951816 6.216023 6.275658 3.408990 3.928890 6.289208 2.167796 2.777270 2.792477 1.092609 4.198861 3.326743 4.146926 5.546962 6.300213 7.618497 7.556589 8.182164 6.083892 2.506268 0.000000 4.133507 5.177425 4.810331 2.700192 4.161743 5.933456 2.171928 2.881696 3.448751 1.090140 4.296620 2.779807 3.764836 4.950516 5.350325 6.638265 7.067438 7.412917 4.873503 3.209483 1.780395 0.000000 3.254667 5.692849 5.352196 2.728997 3.240618 5.057225 2.174540 3.522171 2.665600 1.093116 4.728080 4.086351 3.234054 4.411476 5.185913 6.380960 6.232227 6.843821 5.215973 3.715941 1.774997 1.767542 0.000000 4.204044 2.851671 4.603197 2.714587 3.507295 4.940544 2.854292 2.182006 3.397894 4.287734 1.093728 2.788496 3.098737 3.928512 4.198579 5.451714 5.972879 6.239803 3.746808 3.067873 4.783247 4.513049 4.980815 0.000000 4.328728 4.494372 6.157305 4.011770 4.547071 6.484998 3.507651 2.167040 3.959352 4.736576 1.093537 2.741861 4.522087 5.567419 5.948837 7.217286 7.595641 7.967249 5.429680 2.485025 4.849839 4.998107 5.625891 1.767829 0.000000 2.974876 4.452531 6.049587 3.334269 3.054018 5.159962 2.813866 2.196255 2.621499 4.240916 1.094073 3.487808 3.401265 4.487726 5.220468 6.459446 6.340582 6.953948 5.149676 2.500914 4.425902 4.827868 4.880850 1.772321 1.762273 0.000000 5.102696 3.346835 3.910226 2.760914 4.697876 6.141946 2.818625 2.178084 4.239540 3.405172 2.822564 1.093828 3.937046 4.877233 4.806288 6.115963 7.153670 7.191275 3.769280 3.068425 3.957409 2.967492 4.287472 2.650094 3.164054 3.834094 0.000000 5.205099 4.735077 5.649333 4.042896 5.484093 7.386706 3.508623 2.162101 4.695302 4.064392 2.701216 1.094012 5.101600 6.223624 6.339187 7.671595 8.493660 8.668648 5.399683 2.515676 4.163713 3.807257 5.121106 3.049956 2.465988 3.714141 1.769565 0.000000 4.821385 5.030795 5.280799 3.510506 5.137729 7.079249 2.856809 2.195128 4.263324 2.759258 3.485008 1.092033 4.720803 5.930138 6.122908 7.476214 8.219510 8.439618 5.261102 2.482618 2.889460 2.243066 3.798893 3.823148 3.722232 4.350665 1.770730 1.762213 0.000000 2.697527 5.152517 5.901381 3.207227 1.012449 2.536632 3.298263 4.341911 2.127995 4.254042 4.223252 5.643746 2.144871 2.754263 4.134439 5.047470 3.791169 4.913128 5.010357 4.713152 4.757345 5.113721 4.012059 4.234689 5.243328 3.601867 5.676097 6.417363 6.134915 0.000000 8.077150 3.489655 2.992995 5.036772 5.857318 3.868275 6.500650 7.214639 6.903436 7.273279 6.950707 7.335195 4.656905 3.387772 2.150579 1.083916 3.384730 2.157138 2.665716 8.251270 8.329720 7.188012 7.126014 5.992737 7.752249 7.191966 6.434698 8.038982 7.890720 6.087915 0.000000 6.808146 5.924969 6.092610 5.617837 4.663622 2.060435 6.601443 7.708347 6.023452 7.397309 7.388315 8.591819 4.443358 3.264411 3.818685 3.384063 1.085148 2.158536 5.317450 8.414274 8.233175 7.894378 6.891009 6.830063 8.379640 7.002303 8.137155 9.411611 9.127602 4.140027 4.297978 0.000000 8.376845 5.380546 5.177503 6.144107 6.066808 3.366204 7.461611 8.416864 7.362190 8.246845 8.070996 8.920763 5.286198 3.815372 3.392014 2.157937 2.153798 1.082883 4.636269 9.326077 9.240083 8.439845 7.858175 7.247932 8.979860 7.980448 8.196510 9.694432 9.479804 5.884963 2.505038 2.494679 0.000000 6.614810 0.973024 2.340251 3.454140 5.192772 5.262905 4.507139 4.348590 5.506465 5.475638 4.032720 3.949455 4.002393 4.002424 3.205432 4.127128 5.817421 5.388382 1.896357 5.429176 6.327888 5.169713 5.972197 3.051955 4.467761 4.785568 2.957389 4.322284 4.710233 5.923373 4.125470 6.874128 6.218056 0.000000 C13H15N3O3 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 0 246.15739999999988 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;1;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8484,-2.5072,-.2041;-.9978,2.2371,-1.0211;-1.6413,2.6178,1.1037;.6757,.234,.5317;.6143,-1.8963,-.2045;-2.1548,-1.8492,-.1257;2.0679,-.2528,.5073;2.9446,.5945,-.4624;1.9557,-1.6976,-.0101;2.6262,-.2928,1.9382;2.4005,.5663,-1.8973;3.1096,2.0399,.0195;-.0685,-.7236,.1209;-1.5376,-.6666,0;-2.2367,.5484,.0604;-3.6299,.5062,.0443;-3.4888,-1.8712,-.171;-4.2693,-.7221,-.0731;-1.5747,1.8919,.1365;3.9262,.1069,-.4575;3.6651,-.631,1.9234;2.5757,.6964,2.3937;2.0441,-.9815,2.556;1.4145,1.0362,-1.9541;3.0727,1.1162,-2.5618;2.3169,-.4521,-2.2884;2.1389,2.5364,.1069;3.7123,2.6017,-.7003;3.613,2.1019,.9866;.1813,-2.754,-.5237;-4.1993,1.4265,.1062;-3.9508,-2.8465,-.2846;-5.3498,-.7894,-.0983;-.5746,3.1075,-.921; 0.6213180 0.2975418 0.2329217 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= 876 RedAO= T EigKep= 1.42D-06 NBF= 876 NBsUse= 874 1.00D-06 EigRej= 5.43D-07 NBFU= 874 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= 984 984 984 984 984 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -894.698385443934 -894.752952262283 -0.054566818349 -894.752976122910 -0.000023860628 -894.753199677897 -0.000223554987 -894.753230532077 -0.000030854180 -894.753234138580 -0.000003606503 -894.753234442712 -0.000000304132 -894.753234464422 -0.000000021710 -894.753234466365 -0.000000001943 -894.753234466422 -0.000000000057 -894.753234466447 -0.000000000025 -894.753234466526 -0.000000000079 -894.753234467 12 8.907343091068e+02 -5.044805602147e+03 1.780626749597e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772888496 LenY= 3771907406 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. PT25374.100S Wed Jun 1 23:00:10 2022 -19.18221 -19.13167 -19.11644 -14.36309 -14.33569 -14.30964 -10.32805 -10.28759 -10.26487 -10.24560 -10.22352 -10.21955 -10.21863 -10.20943 -10.19685 -10.17959 -10.16227 -10.15105 -10.15068 -1.12378 -1.06527 -1.03642 -1.00789 -0.96806 -0.89133 -0.83502 -0.82063 -0.79331 -0.74788 -0.70770 -0.68572 -0.67493 -0.64775 -0.63047 -0.61020 -0.60739 -0.56394 -0.55165 -0.52920 -0.50890 -0.50756 -0.50235 -0.48501 -0.47096 -0.45603 -0.45302 -0.44480 -0.43928 -0.43020 -0.42436 -0.42076 -0.40650 -0.39587 -0.38748 -0.38556 -0.38079 -0.37360 -0.36283 -0.34451 -0.34062 -0.33742 -0.33103 -0.32341 -0.31508 -0.30422 -0.28813 -0.28447 -0.26397 -0.25923 -0.07588 -0.05423 -0.01664 -0.00507 0.00037 0.01249 0.01440 0.02265 0.02810 0.03371 0.03889 0.04024 0.04539 0.05057 0.05182 0.05406 0.05956 0.06803 0.07465 0.07778 0.08211 0.08437 0.08649 0.08914 0.09670 0.10084 0.10472 0.10898 0.11487 0.11538 0.11871 0.12275 0.12350 0.12988 0.13536 0.14072 0.14290 0.15150 0.15342 0.15458 0.15611 0.16227 0.16401 0.16560 0.16991 0.17454 0.17537 0.18003 0.18532 0.18814 0.19186 0.19279 0.19803 0.20036 0.20255 0.20606 0.20970 0.21346 0.21582 0.22116 0.22184 0.22632 0.22783 0.23008 0.23584 0.23925 0.24094 0.24637 0.24919 0.25192 0.25504 0.25791 0.26443 0.26829 0.27064 0.27361 0.27433 0.28026 0.28282 0.28399 0.28874 0.29190 0.29323 0.29745 0.30073 0.30536 0.30853 0.31251 0.31930 0.31977 0.32291 0.32977 0.33206 0.33587 0.33836 0.34241 0.34714 0.34916 0.35503 0.35631 0.36686 0.37096 0.37496 0.37793 0.38399 0.38545 0.39243 0.39839 0.40063 0.40582 0.40874 0.41422 0.42393 0.42599 0.43032 0.43835 0.44251 0.44477 0.45182 0.46241 0.46472 0.46876 0.47314 0.47492 0.48248 0.48449 0.49268 0.49606 0.49835 0.50227 0.50817 0.51385 0.52784 0.52942 0.53319 0.53880 0.54177 0.54700 0.55132 0.55443 0.55781 0.56434 0.57290 0.57479 0.58129 0.58417 0.58646 0.58932 0.59392 0.60001 0.60780 0.61064 0.61663 0.61992 0.62133 0.62943 0.63284 0.63935 0.64085 0.64417 0.64617 0.65279 0.65814 0.66171 0.66615 0.66888 0.67639 0.68005 0.68376 0.68684 0.69316 0.69799 0.70406 0.70570 0.71045 0.71730 0.72328 0.72667 0.73207 0.74256 0.74501 0.74714 0.75133 0.75734 0.76326 0.77551 0.78024 0.78394 0.79215 0.80083 0.80507 0.80810 0.81501 0.81793 0.82534 0.82770 0.83683 0.84303 0.85135 0.85622 0.86314 0.87206 0.88087 0.88210 0.88611 0.88820 0.89094 0.90412 0.90945 0.91315 0.91407 0.92233 0.93156 0.93628 0.95017 0.95430 0.96559 0.97415 0.98437 0.98703 0.99832 1.00529 1.01837 1.02343 1.02729 1.03031 1.04163 1.04557 1.04852 1.05912 1.06109 1.07166 1.07566 1.07866 1.08534 1.08891 1.09437 1.09650 1.10314 1.10651 1.11758 1.12374 1.12718 1.13348 1.14096 1.14602 1.14801 1.15100 1.15838 1.16241 1.16939 1.17186 1.17766 1.18501 1.18992 1.19439 1.20087 1.20620 1.21592 1.21769 1.22375 1.22953 1.23668 1.23943 1.24407 1.25651 1.25803 1.26092 1.26843 1.27806 1.28107 1.29054 1.29393 1.29998 1.30923 1.31716 1.32010 1.32884 1.33505 1.33967 1.34330 1.35512 1.36461 1.36945 1.37362 1.37884 1.38675 1.38881 1.39177 1.39454 1.40037 1.40828 1.41795 1.42685 1.43218 1.43538 1.44500 1.45265 1.46038 1.46194 1.46618 1.47194 1.47943 1.48278 1.49008 1.49736 1.50594 1.51324 1.51536 1.52196 1.53129 1.53760 1.54381 1.54532 1.56171 1.56814 1.57162 1.57750 1.58240 1.60048 1.60268 1.60907 1.62523 1.63318 1.63502 1.64501 1.65060 1.66436 1.66686 1.68459 1.69211 1.69926 1.70490 1.72742 1.73252 1.74007 1.74578 1.74902 1.75586 1.77000 1.77839 1.79027 1.79656 1.79861 1.82063 1.82394 1.83073 1.84716 1.85225 1.87108 1.87921 1.88415 1.89658 1.90506 1.92030 1.92453 1.93075 1.95262 1.96184 1.98148 1.99048 1.99909 2.00781 2.01333 2.02256 2.03138 2.05070 2.06244 2.06959 2.07463 2.08021 2.09080 2.09832 2.10252 2.11544 2.12544 2.14646 2.14669 2.15496 2.16346 2.17853 2.18140 2.19168 2.20296 2.21164 2.22439 2.22660 2.24323 2.24635 2.28101 2.28746 2.30105 2.31295 2.33681 2.34459 2.34919 2.37297 2.37746 2.39872 2.41478 2.42886 2.43530 2.45255 2.47068 2.48440 2.50002 2.51724 2.53317 2.53881 2.55121 2.56464 2.58125 2.58731 2.61306 2.63446 2.65781 2.68155 2.69513 2.71987 2.73384 2.73804 2.75099 2.76945 2.78729 2.79765 2.80009 2.81748 2.82809 2.83774 2.84854 2.85606 2.86684 2.87146 2.87553 2.88291 2.89108 2.90099 2.90676 2.92238 2.92485 2.93694 2.93995 2.95999 2.96313 2.96740 2.98248 2.98534 2.99816 3.00036 3.00759 3.02244 3.02291 3.04050 3.04756 3.05688 3.06458 3.08621 3.09900 3.10078 3.11559 3.12711 3.13204 3.13786 3.14820 3.16310 3.16647 3.17669 3.19025 3.19202 3.20705 3.21225 3.21433 3.22684 3.23747 3.24800 3.25826 3.26607 3.27789 3.28448 3.30471 3.30780 3.31594 3.32753 3.33184 3.33790 3.34175 3.35196 3.35945 3.36908 3.37114 3.38496 3.39721 3.39805 3.41471 3.42320 3.42673 3.43918 3.45687 3.46608 3.47072 3.47239 3.48935 3.49088 3.50160 3.51932 3.52425 3.53175 3.54486 3.55203 3.56636 3.58535 3.58716 3.59823 3.61097 3.62777 3.64175 3.64999 3.66073 3.66915 3.67120 3.68604 3.70744 3.70885 3.72281 3.73457 3.74243 3.74521 3.77241 3.77562 3.78929 3.79428 3.79844 3.81623 3.82503 3.83274 3.85023 3.86353 3.87931 3.89123 3.91515 3.92261 3.92784 3.95264 3.95981 3.97007 3.97980 3.98539 4.00744 4.01022 4.02449 4.05269 4.05683 4.06364 4.08698 4.11003 4.12059 4.12353 4.13893 4.14489 4.16203 4.16958 4.18379 4.20447 4.22122 4.23452 4.23820 4.25207 4.26659 4.27305 4.28894 4.29221 4.30360 4.32472 4.32697 4.33701 4.34377 4.34867 4.37053 4.37354 4.38393 4.38771 4.39614 4.40195 4.41570 4.43235 4.43866 4.44596 4.44711 4.46257 4.47064 4.47900 4.48942 4.50123 4.50697 4.53201 4.54140 4.54601 4.55642 4.57579 4.58439 4.60717 4.61661 4.62093 4.62512 4.63340 4.65038 4.68175 4.69716 4.70408 4.70938 4.71620 4.72682 4.74254 4.75219 4.76886 4.77989 4.81073 4.81444 4.83564 4.84662 4.86067 4.86223 4.87837 4.89377 4.95061 4.95714 4.98329 5.00621 5.02059 5.02820 5.05743 5.08500 5.08814 5.11093 5.12245 5.12813 5.13308 5.18135 5.22175 5.26331 5.28893 5.29464 5.32305 5.37836 5.41265 5.42714 5.45648 5.46731 5.47487 5.47718 5.50632 5.51178 5.53808 5.55460 5.57851 5.62091 5.62594 5.63729 5.65125 5.68008 5.69980 5.73115 5.74877 5.75826 5.76031 5.81898 5.83310 5.83701 5.85329 5.85877 5.86291 5.88396 5.91194 5.96378 6.00216 6.03076 6.03688 6.10542 6.13352 6.25617 6.27870 6.34397 6.34521 6.46854 6.52403 6.79004 6.86757 6.88138 6.92337 6.96939 7.06594 7.07720 7.11951 7.18872 7.19245 7.20643 7.25629 7.27614 7.28503 7.28850 7.30806 7.31304 7.32064 7.33757 7.34122 7.35031 7.35494 7.36745 7.40213 7.43231 7.46139 7.47077 7.48197 7.49863 7.52910 7.56552 7.58250 7.59414 7.61452 7.63512 7.66565 7.68146 7.70156 7.71369 7.74424 7.76968 7.77715 7.81523 7.84202 7.85818 7.93193 7.93667 7.96614 7.99032 8.00508 8.03192 8.07036 8.10711 8.13076 8.14884 8.17546 8.18828 8.21554 8.24552 8.28458 8.29954 8.33122 8.42403 8.45165 8.51194 8.58505 8.61238 8.76171 8.78341 8.85466 8.89857 10.37742 10.40995 10.50112 10.51844 10.57182 10.69820 10.70717 10.75715 10.88728 11.10194 11.17404 11.21640 11.33236 11.49835 11.77833 14.36780 14.39614 14.41550 14.42146 14.44613 14.46462 14.51019 14.68055 14.68314 14.75426 14.83246 14.87857 15.04610 15.08870 15.23706 24.27865 24.32551 24.38584 24.42321 24.51483 24.53109 24.91282 25.06759 25.12788 25.16312 25.26394 25.40888 25.67556 36.17973 36.32252 36.43167 50.19941 50.47437 50.48395 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 O O O N N N 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 -0.929661 -0.538911 -0.810516 -0.725124 -0.929519 -1.095678 -0.475181 0.238101 1.344913 -0.224685 -0.486449 -0.586298 0.578240 0.130872 0.860682 -0.031030 0.201034 -0.247890 1.037346 0.137769 0.172358 0.169636 0.166171 0.192247 0.149560 0.161565 0.181407 0.154102 0.162603 0.254168 0.162493 0.161187 0.162257 0.302231 -0.00000 -5.3461 1.2246 -2.1872 5.9046 -96.0519 -116.8966 -115.8394 19.3103 5.9200 -8.3079 13.5441 -7.3006 -6.2435 19.3103 5.9200 -8.3079 -148.1676 31.1529 -1.2481 -37.8862 29.8250 -0.9243 19.1910 -7.5912 -28.9796 1.5715 -3655.6063 -1692.0369 -625.3899 199.2238 41.5181 128.7920 -79.3094 8.7353 -11.2524 -1059.0273 -825.3937 -401.9603 -24.5703 42.6983 6.8250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2022-06-01T00:00:00.000 0 Single Point imazapyr CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-894.7532345 RMSD=2.595e-09 Dipole=2.1144452,-0.3482698,-0.8969101 Quadrupole=9.4836482,-6.0652341,-3.4184141,15.0380801,-2.9825805,5.9663619 PG=C01 [X(C13H15N3O3)] 0 -2.9235451097 2.4189838842 0.0246378676 0 1.0218011968 -2.1373299136 -1.25722598 0 1.6691110963 -2.7198310978 0.8201684388 0 -0.695767219 -0.3379349227 0.4854225675 0 -0.6772366671 1.8571723417 -0.0293102849 0 2.0921191376 1.8589179837 0.0551473041 0 -2.097690092 0.1201366475 0.5053461606 0 -2.9548622261 -0.641430537 -0.5492926078 0 -2.0145743051 1.6122470698 0.1385307089 0 -2.6593946543 0.0023643619 1.930637375 0 -2.4088937487 -0.4556363537 -1.9716557678 0 -3.0907776068 -2.1315384041 -0.2180863115 0 0.0291452226 0.6715904265 0.1774222343 0 1.4993397681 0.6573207069 0.0570385323 0 2.2233962835 -0.542938851 -0.004058772 0 3.6154659746 -0.4708622206 -0.0103493345 0 3.425392373 1.9127514503 0.0176249094 0 4.2293636429 0.7758325486 0.000740188 0 1.5893094881 -1.9004468529 -0.068143742 0 -3.9464084149 -0.177069307 -0.4984750971 0 -3.704987048 0.31904456 1.9463087981 0 -2.5892056431 -1.0268661987 2.2830041532 0 -2.0927863948 0.6361758567 2.6177623485 0 -1.4132742172 -0.8970781415 -2.072217492 0 -3.0682983571 -0.9484617882 -2.6914702528 0 -2.3456988863 0.5988451081 -2.2563872326 0 -2.1101108283 -2.6143843797 -0.1779433513 0 -3.6802983963 -2.6290975676 -0.9938197545 0 -3.5944737038 -2.3022460258 0.7356883015 0 -0.261533608 2.7516656332 -0.2576219533 0 4.2037306291 -1.3807599811 -0.0404184043 0 3.8672921973 2.9037783847 0.0059725682 0 5.3082745934 0.8674515593 -0.0131547967 0 0.6165817301 -3.0219145962 -1.2480924059