Gaussian 16 GINC-FUENTE APULGAR Optimization bentazon CONF1 octanol EM64L-G16RevC.01 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 63 63 432 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C10H12N2O3S)] C1[X(C10H12N2O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 228.1835999999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9037,-1.1752,-.2159;-.6877,-1.3319,-1.6361;-1.97,-1.9083,.4206;-.0693,2.489,-.0738;-1.0502,.457,.1265;.4748,-1.4753,.6376;-2.4171,1.0458,.1892;.0601,1.2854,-.0049;1.3955,.6508,.0052;1.5856,-.6894,.3514;-3.1101,.7322,1.5053;-3.2591,.716,-1.0347;2.5132,1.4435,-.2631;2.8682,-1.218,.4492;3.7872,.9208,-.1757;3.9597,-.411,.1911;-2.2251,2.1152,.1674;.628,-2.4549,.8633;-2.4537,.9333,2.3522;-3.9817,1.3801,1.6032;-3.4579,-.2963,1.5725;-3.5675,-.329,-1.0782;-2.7386,.9665,-1.9592;-4.1698,1.3142,-.9994;2.3733,2.4809,-.5351;3.0017,-2.2575,.7217;4.6447,1.5448,-.3865;4.9555,-.8275,.2684; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5011672/Gau-23196.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5011672/" chk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/octanol/CON #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 bentazon CONF1 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 5 6 8 7 8 10 18 11 12 17 9 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.4451 1.4421 1.6742 1.6489 1.2126 1.4896 1.3915 1.3905 1.0169 1.5201 1.5218 1.0867 1.4785 1.3972 1.3963 1.3907 1.0902 1.0904 1.0879 1.0903 1.0901 1.0902 1.3798 1.0815 1.3817 1.0829 1.3921 1.0813 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 7 1 1 10 5 5 5 11 11 12 4 4 5 8 8 10 6 6 9 7 7 7 19 19 20 7 7 7 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 3 5 6 5 6 6 7 8 8 10 18 18 11 12 17 12 17 17 5 9 9 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 119.2906 108.65 111.3475 109.9177 107.2861 98.3199 118.3103 119.4237 120.0578 117.2881 114.5958 118.0195 111.9169 112.8426 103.063 113.536 107.5103 107.1554 120.7414 121.52 117.6813 122.4285 118.555 118.9004 118.9781 120.4964 120.4949 111.0989 108.6393 113.2216 107.5769 108.5951 107.4977 113.3468 111.597 108.4929 108.7538 106.9143 107.4684 120.7867 119.2963 119.9155 119.5675 119.7494 120.6824 119.5714 120.0848 120.3431 120.6671 119.2643 120.0664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 8 8 8 1 1 7 7 1 1 18 18 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 5 5 8 8 13 13 8 8 10 10 6 6 9 9 9 9 25 25 10 10 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 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 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 7 8 10 18 10 18 10 18 11 12 17 11 12 17 4 9 4 9 9 14 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 6 14 6 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 94.7957 -68.3397 -37.3872 159.4774 -149.2508 47.6137 58.9191 -85.9149 -168.8782 46.2878 -54.9188 160.2472 78.6182 -50.9164 -166.1497 -118.3565 112.1088 -3.1245 162.6018 -20.1111 -0.235 177.0521 34.7632 -147.2387 178.3772 -3.6247 47.8078 165.9557 -74.7037 176.9802 -64.8719 54.4687 -64.6749 53.473 172.8136 71.0505 -52.144 -170.3617 -57.6501 179.1554 60.9377 -176.1995 60.606 -57.6117 166.7738 -9.2625 -10.4908 173.4728 3.0625 -174.9356 179.0857 1.0876 175.5165 -4.0386 -0.6622 179.7827 -178.476 1.8323 -0.5085 179.7998 -0.3372 179.965 179.2151 -0.4826 -0.5132 -179.9857 179.1756 -0.2969 0.9358 -179.5959 -179.3672 0.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 A 432 A 686 448 1338.8383803520 28 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= 432 RedAO= T EigKep= 1.36D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.30D-07 NBFU= 431 Berny optimization. local minimum Step number 10 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00324 0.00478 0.00898 0.01289 0.01621 0.01817 0.02006 0.02079 0.02221 0.02231 0.02258 0.02269 0.02279 0.02302 0.02535 0.04334 0.04476 0.04822 0.05441 0.05555 0.05875 0.05887 0.06302 0.10444 0.11566 0.12325 0.14291 0.14851 0.15444 0.15921 0.15993 0.15999 0.16000 0.16000 0.16011 0.16021 0.16057 0.16241 0.18456 0.19757 0.21497 0.21999 0.22681 0.23298 0.24490 0.24846 0.25014 0.29024 0.30356 0.30519 0.33502 0.34543 0.34774 0.34795 0.34802 0.34900 0.35068 0.35258 0.35647 0.35758 0.35817 0.35859 0.36003 0.37613 0.38849 0.41710 0.43091 0.44603 0.44885 0.46340 0.47695 0.48087 0.48471 0.51134 0.84503 0.99148 0.99638 -1.16315220e-07 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 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 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 2.76065 2.74881 3.20693 3.15648 2.31157 2.85273 2.65656 2.66137 1.92527 2.88523 2.88893 2.05537 2.80353 2.65451 2.64987 2.63692 2.06520 2.06653 2.06092 2.06423 2.06405 2.06526 2.61988 2.04600 2.62473 2.04871 2.64336 2.04718 2.04865 2.06243 1.90595 1.95478 1.91930 1.87530 1.71415 2.06462 2.09903 2.09290 2.03931 1.95575 2.04406 1.93440 1.96377 1.78386 1.98702 1.89699 1.88476 2.09654 2.12738 2.05852 2.13879 2.06907 2.07428 2.07708 2.09980 2.10549 1.93045 1.89891 1.95354 1.88870 1.89946 1.89131 1.96254 1.93957 1.89007 1.90256 1.87791 1.88877 2.10695 2.06866 2.10757 2.08570 2.08599 2.11149 2.08869 2.09608 2.09841 2.10511 2.08235 2.09566 1.63088 -1.26465 -0.65862 2.72904 -2.61354 0.77412 1.04228 -1.38605 -2.94838 0.90647 -0.95838 2.89647 1.40999 -0.83725 -2.85446 -1.97678 2.05917 0.04196 2.90532 -0.27708 0.01378 3.11457 0.65370 -2.53073 3.04575 -0.13868 0.90664 2.97896 -1.21466 3.14132 -1.06955 1.02002 -1.04054 1.03178 3.12134 1.22905 -0.90916 -2.98148 -0.99047 -3.12868 1.08218 -3.09865 1.04633 -1.02600 2.88476 -0.20723 -0.21526 2.97593 0.02166 -3.07696 3.11351 0.01489 3.08390 -0.05162 -0.00996 3.13771 -3.10343 0.04104 -0.00538 3.13910 -0.00439 3.13820 3.13099 -0.00960 -0.00930 -3.13927 3.12937 -0.00061 0.01420 -3.13910 -3.12839 0.00149 0.00010 0.00008 -0.00001 -0.00002 -0.00002 -0.00000 -0.00003 -0.00006 0.00000 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 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2.31155 2.85268 2.65650 2.66119 1.92526 2.88521 2.88891 2.05537 2.80333 2.65449 2.64991 2.63693 2.06518 2.06652 2.06089 2.06422 2.06403 2.06524 2.61981 2.04600 2.62469 2.04871 2.64335 2.04717 2.04865 2.06242 1.90580 1.95484 1.91934 1.87531 1.71424 2.06467 2.09911 2.09298 2.03938 1.95567 2.04414 1.93460 1.96362 1.78382 1.98700 1.89696 1.88479 2.09643 2.12744 2.05857 2.13880 2.06908 2.07427 2.07711 2.09979 2.10549 1.93049 1.89878 1.95355 1.88872 1.89948 1.89134 1.96251 1.93953 1.89010 1.90261 1.87785 1.88882 2.10696 2.06863 2.10758 2.08570 2.08599 2.11149 2.08869 2.09607 2.09842 2.10512 2.08234 2.09566 1.63125 -1.26524 -0.65813 2.72857 -2.61312 0.77358 1.04244 -1.38600 -2.94819 0.90655 -0.95811 2.89663 1.40971 -0.83755 -2.85470 -1.97610 2.05982 0.04267 2.90572 -0.27649 0.01321 3.11418 0.65362 -2.53080 3.04571 -0.13870 0.90593 2.97821 -1.21544 3.14056 -1.07034 1.01920 -1.04130 1.03099 3.12052 1.22881 -0.90941 -2.98180 -0.99085 -3.12907 1.08173 -3.09901 1.04596 -1.02642 2.88460 -0.20731 -0.21561 2.97567 0.02175 -3.07688 3.11351 0.01489 3.08383 -0.05170 -0.00995 3.13771 -3.10345 0.04107 -0.00539 3.13914 -0.00439 3.13819 3.13100 -0.00960 -0.00928 -3.13928 3.12934 -0.00066 0.01418 -3.13909 -3.12840 0.00151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000015 0.001475 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.688564e-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 1 1 1 1 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 5 6 8 7 8 10 18 11 12 17 9 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.4609 1.4546 1.697 1.6703 1.2232 1.5096 1.4058 1.4083 1.0188 1.5268 1.5288 1.0877 1.4836 1.4047 1.4022 1.3954 1.0929 1.0936 1.0906 1.0923 1.0922 1.0929 1.3864 1.0827 1.3889 1.0841 1.3988 1.0833 1.0841 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 7 1 1 10 5 5 5 11 11 12 4 4 5 8 8 10 6 6 9 7 7 7 19 19 20 7 7 7 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 3 5 6 5 6 6 7 8 8 10 18 18 11 12 17 12 17 17 5 9 9 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 118.1687 109.203 112.0008 109.9681 107.4467 98.2135 118.294 120.2658 119.9141 116.8437 112.056 117.1163 110.833 112.5156 102.2075 113.8477 108.6894 107.9889 120.1228 121.8897 117.9446 122.5438 118.5488 118.8477 119.008 120.3099 120.6359 110.6064 108.7993 111.9297 108.2146 108.8311 108.3639 112.4453 111.1292 108.293 109.0086 107.5961 108.2183 120.7192 118.5253 120.7546 119.5016 119.5184 120.9797 119.6733 120.0965 120.2301 120.614 119.3101 120.0725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 8 8 8 1 1 7 7 1 1 18 18 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 5 5 8 8 13 13 8 8 10 10 6 6 9 9 9 9 25 25 10 10 26 26 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 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 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 8 7 8 7 8 10 18 10 18 10 18 11 12 17 11 12 17 4 9 4 9 9 14 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 6 14 6 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 93.4425 -72.4589 -37.7359 156.3626 -149.7446 44.3539 59.7183 -79.415 -168.9299 51.9368 -54.911 165.9556 80.7863 -47.971 -163.5486 -113.2611 117.9815 2.404 166.4625 -15.8755 0.7895 178.4514 37.454 -145.0003 174.5084 -7.9459 51.9468 170.6817 -69.5949 179.9844 -61.2807 58.4427 -59.6185 59.1164 178.8398 70.4194 -52.0908 -170.8263 -56.7499 -179.2601 62.0044 -177.5398 59.95 -58.7855 165.2845 -11.8735 -12.3337 170.5083 1.2408 -176.2966 178.3907 0.8533 176.6943 -2.9575 -0.5706 179.7775 -177.8137 2.3516 -0.3083 179.857 -0.2514 179.8057 179.3927 -0.5503 -0.5327 -179.867 179.2995 -0.0348 0.8135 -179.8573 -179.2437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0318839451 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9037,-1.1752,-.2159;-.6877,-1.3319,-1.6361;-1.97,-1.9083,.4206;-.0693,2.489,-.0739;-1.0502,.457,.1265;.4748,-1.4753,.6376;-2.4171,1.0458,.1892;.0601,1.2854,-.0048;1.3955,.6508,.0052;1.5856,-.6894,.3514;-3.1101,.7322,1.5053;-3.2591,.716,-1.0347;2.5132,1.4435,-.2631;2.8682,-1.218,.4492;3.7872,.9208,-.1757;3.9597,-.411,.1911;-2.2251,2.1152,.1674;.628,-2.4549,.8633;-2.4537,.9332,2.3522;-3.9817,1.3801,1.6032;-3.4579,-.2963,1.5725;-3.5675,-.3289,-1.0782;-2.7386,.9665,-1.9592;-4.1698,1.3142,-.9994;2.3733,2.4809,-.5351;3.0017,-2.2575,.7216;4.6447,1.5448,-.3865;4.9555,-.8275,.2684; 0.000000 1.445078 0.000000 1.442078 2.491367 0.000000 3.760758 4.174056 4.816038 0.000000 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3.589114 4.200765 4.078137 2.197848 2.038692 4.560677 1.087654 2.446069 3.925169 4.768724 2.139708 2.132395 4.817837 6.133878 6.163684 6.718244 0.000000 2.259660 3.002888 2.719716 5.108993 3.472543 1.018808 4.747808 3.902329 3.327419 2.080712 5.037097 5.366313 4.493160 2.598127 4.755503 3.979081 5.485504 0.000000 3.757682 5.003234 3.604233 3.594770 2.692956 4.259452 2.167933 3.406391 4.510410 4.856638 1.092858 3.501497 5.612149 6.138202 6.747278 6.964817 2.479762 4.984955 0.000000 4.419284 5.384791 4.048069 4.394538 3.432557 5.425417 2.145479 4.372249 5.694182 6.123901 1.093561 2.805726 6.800953 7.485327 8.042632 8.334715 2.449697 6.116811 1.771253 0.000000 3.207352 4.365385 2.471204 4.589866 2.850361 4.152522 2.182711 4.086941 5.111820 5.144376 1.090592 2.830471 6.412011 6.441644 7.488562 7.494318 3.062618 4.660752 1.775710 1.771086 0.000000 2.902995 3.104695 2.642385 4.682202 2.896611 4.531954 2.192137 4.164171 5.212054 5.372510 2.827159 1.092344 6.437394 6.680416 7.556375 7.657386 3.063096 5.054074 3.830899 3.162632 2.660286 0.000000 3.286886 3.063983 3.767287 3.758533 2.736716 4.802872 2.175754 3.518343 4.648303 5.194754 3.504808 1.092247 5.615854 6.490073 6.822644 7.197859 2.480502 5.528646 4.326878 3.800592 3.828901 1.778605 0.000000 4.190086 4.426867 4.146323 4.458734 3.446792 5.693226 2.140168 4.413352 5.751449 6.284994 2.803917 1.092888 6.790681 7.658730 8.070484 8.446627 2.430675 6.396178 3.791587 2.605862 3.179145 1.763351 1.770255 0.000000 4.956790 5.104444 6.286814 2.495342 4.036982 4.562763 5.066083 2.652371 2.142092 3.391781 6.073238 5.988834 1.082694 3.875129 2.151608 3.396243 4.654179 5.432603 5.753807 6.813593 6.704210 6.648450 5.609936 6.725454 0.000000 4.167248 4.472607 5.025648 5.736485 4.941665 2.654689 6.421128 4.677723 3.410173 2.147835 6.907218 7.166593 3.876621 1.084133 3.409242 2.157475 6.879421 2.384446 6.647661 7.993872 6.762114 7.065676 7.092499 8.220568 4.959173 0.000000 6.222515 6.257417 7.558377 4.850919 5.849640 5.279706 7.146241 4.625269 3.404755 3.871793 8.038560 8.037490 2.145207 3.401942 1.083320 2.157805 6.938428 5.822909 7.635382 8.915723 8.474334 8.500596 7.637766 8.904980 2.483296 4.304272 0.000000 5.917745 6.008152 7.060311 6.066399 6.178747 4.568291 7.663687 5.360802 3.879297 3.385287 8.357003 8.501077 3.391124 2.139789 2.156779 1.084100 7.801866 4.675567 7.976475 9.382203 8.485018 8.661875 8.229385 9.506989 4.295320 2.477746 2.487468 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8777,-1.2001,.2058;.677,-1.4177,1.6364;1.9503,-1.9269,-.4554;.066,2.5227,.0317;1.0374,.4635,-.0888;-.5202,-1.4644,-.6695;2.4261,1.0543,-.1214;-.0824,1.309,-.0024;-1.4278,.6838,-.0087;-1.6332,-.6639,-.3473;3.0892,.8083,-1.4745;3.2762,.6179,1.0719;-2.5411,1.4866,.2783;-2.9232,-1.1915,-.4148;-3.8244,.9654,.2182;-4.0117,-.3744,-.1376;2.2258,2.1185,-.0198;-.6915,-2.4564,-.8265;2.4379,1.1383,-2.2877;4.0162,1.3865,-1.523;3.3327,-.2443,-1.6235;3.5574,-.4364,1.0203;2.7555,.8015,2.0143;4.1974,1.206,1.0702;-2.3765,2.5237,.5421;-3.061,-2.2336,-.6801;-4.6772,1.5938,.445;-5.0125,-.788,-.1888; 0.9466450 0.3923553 0.3184141 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 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= 432 RedAO= T EigKep= 1.45D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.51D-07 NBFU= 431 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 -1.42734817e+00 -6.72857979e-01 -9.74058843e-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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002775004 -0.001097891 0.006599382 0.000681632 -0.003376476 -0.017851685 -0.011444335 -0.007867481 0.004339980 -0.003215941 0.017952054 -0.000498233 -0.004066168 0.001225269 0.002238033 0.001154455 -0.006680314 0.007343469 -0.006020783 0.005006767 0.000036493 0.008825846 -0.006854420 -0.000657075 -0.001402275 0.002602839 -0.000211077 0.005139130 0.000778272 -0.000052287 -0.002469367 -0.000792464 0.004276986 -0.003333125 -0.000108139 -0.004008128 0.001084903 0.005047495 -0.001907529 0.001113977 -0.004824534 0.001105544 0.003372329 0.002641985 -0.000791324 0.004939668 -0.002103289 0.000627841 0.002254084 0.000509448 -0.000174089 -0.001595705 -0.000810092 -0.000640312 0.001757160 0.000314156 0.001031760 -0.001695377 0.001630964 -0.000308642 0.000777167 -0.002317253 -0.001017509 0.000854805 -0.002060505 0.000923145 0.001831631 0.000132902 -0.000957164 -0.001679289 0.001311243 0.000647729 -0.001738695 0.000616401 -0.000015535 -0.000488869 -0.001020460 0.000264034 0.001214743 0.000746215 -0.000355192 0.001373396 -0.000602693 0.000011385 0.017952054 0.004196777 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1121.88020200532 -1121.88020753217 -0.000005526852 -1121.88020733080 0.000000201367 -1121.88020767121 -0.000000340407 -1121.88020767437 -0.000000003157 -1121.88020767642 -0.000000002051 -1121.88020767640 0.000000000020 -1121.88020767637 0.000000000026 -1121.88020767650 -0.000000000128 -1121.88020767648 0.000000000021 -1121.88020767646 0.000000000015 -1121.88020768 11 1.118373073691e+03 -5.290533015691e+03 1.722166775769e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 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) PT14461.700S Tue Apr 4 14:56:58 2023 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.620597 -0.151994 -0.251102 -0.372622 -0.101871 -0.464698 -0.317770 -0.202869 2.061185 -0.899789 -0.475018 -0.414788 -0.687990 -0.255167 -0.134988 -0.260568 0.204957 0.412195 0.158488 0.164817 0.174337 0.184335 0.174917 0.169956 0.170454 0.159316 0.164597 0.171084 -0.00000 -89.11831 -19.15399 -19.15046 -19.12262 -14.38497 -14.38211 -10.31340 -10.25219 -10.22671 -10.20801 -10.19544 -10.19513 -10.19303 -10.18496 -10.16223 -10.15866 -8.17741 -6.14016 -6.13994 -6.13910 -1.16808 -1.07453 -1.04635 -0.98898 -0.95214 -0.87475 -0.80517 -0.77956 -0.77008 -0.70237 -0.69327 -0.67533 -0.64337 -0.61390 -0.59747 -0.55995 -0.55088 -0.52302 -0.50698 -0.49455 -0.48643 -0.47415 -0.46254 -0.45251 -0.45063 -0.44554 -0.42361 -0.40811 -0.40360 -0.39817 -0.39139 -0.38248 -0.37271 -0.36787 -0.36496 -0.36108 -0.35359 -0.33838 -0.32872 -0.29690 -0.28932 -0.27780 -0.25239 -0.07100 -0.02919 -0.00143 0.00757 0.01336 0.01857 0.02921 0.03080 0.03273 0.03662 0.04099 0.04691 0.05138 0.05832 0.05924 0.06292 0.06529 0.07194 0.07685 0.08402 0.08625 0.08953 0.09543 0.09978 0.10651 0.11324 0.11642 0.12024 0.12427 0.12932 0.13602 0.13759 0.13957 0.14747 0.14950 0.15263 0.16113 0.16418 0.16544 0.16647 0.17039 0.17562 0.17860 0.18796 0.19168 0.19820 0.19916 0.20251 0.20590 0.21076 0.21433 0.21695 0.22010 0.22435 0.22994 0.23176 0.23751 0.24086 0.24467 0.24883 0.25489 0.25659 0.26166 0.26581 0.26868 0.27399 0.27886 0.28056 0.28339 0.29002 0.29199 0.30043 0.30473 0.30636 0.30933 0.31974 0.32442 0.32502 0.33194 0.33444 0.33744 0.34174 0.35466 0.36032 0.36231 0.37790 0.38586 0.39125 0.39653 0.40955 0.41846 0.42530 0.42788 0.44817 0.45111 0.45604 0.46402 0.47127 0.49379 0.50303 0.51720 0.52289 0.54198 0.54389 0.54843 0.55655 0.56791 0.57530 0.58443 0.58881 0.59193 0.61436 0.61692 0.61967 0.62865 0.63751 0.65121 0.66234 0.66571 0.66996 0.67602 0.68739 0.69414 0.69990 0.70596 0.71269 0.72296 0.73089 0.73585 0.74386 0.74912 0.75218 0.76639 0.77733 0.78425 0.79692 0.81095 0.82964 0.83903 0.84880 0.85779 0.86629 0.87361 0.87992 0.89884 0.90265 0.91091 0.92971 0.93448 0.94109 0.96661 0.98154 0.99318 1.00218 1.01368 1.01732 1.02621 1.03971 1.04836 1.06232 1.07124 1.07836 1.10105 1.11325 1.12650 1.13546 1.14459 1.15968 1.16955 1.18196 1.19347 1.19913 1.20576 1.22273 1.22403 1.24815 1.26370 1.28765 1.30421 1.30831 1.33227 1.35931 1.41185 1.41894 1.43278 1.45977 1.46355 1.48244 1.49125 1.49480 1.49846 1.51468 1.52271 1.54383 1.54910 1.55258 1.55688 1.56190 1.57566 1.59045 1.62134 1.62312 1.63172 1.64088 1.64752 1.65887 1.66586 1.68609 1.69785 1.72085 1.73493 1.74045 1.74832 1.75854 1.76631 1.78336 1.79627 1.80509 1.82598 1.85070 1.85686 1.87205 1.87258 1.89265 1.90544 1.91253 1.92525 1.93479 1.95605 1.95714 1.96773 1.97572 2.00166 2.02290 2.03571 2.04550 2.05808 2.07751 2.10563 2.11456 2.14658 2.18473 2.20255 2.21740 2.23875 2.23902 2.26807 2.28947 2.31409 2.35882 2.36630 2.39396 2.40090 2.42239 2.43299 2.47137 2.47703 2.48541 2.50625 2.51794 2.53230 2.53547 2.56232 2.57709 2.58655 2.59835 2.62176 2.63990 2.66714 2.66845 2.69119 2.70220 2.71544 2.72369 2.73051 2.73392 2.75674 2.75998 2.76543 2.77456 2.79477 2.80083 2.81096 2.81931 2.82768 2.83341 2.84645 2.86033 2.86725 2.87871 2.88696 2.90069 2.91134 2.92853 2.94144 2.95161 2.96198 2.97031 2.97860 3.00235 3.01398 3.07762 3.12959 3.17370 3.18171 3.21189 3.21441 3.32635 3.33710 3.37581 3.39787 3.41096 3.43773 3.46594 3.52808 3.55542 3.58345 3.60358 3.62987 3.66639 3.77972 3.79412 3.84422 3.84894 3.86305 3.91059 3.93096 3.94994 4.02750 4.06397 4.07661 4.16358 4.30149 4.31028 4.35826 4.47110 4.83143 4.87000 4.94406 5.02139 5.05893 5.07007 5.08479 5.11340 5.16774 5.25741 5.30373 5.76442 8.16692 17.36010 17.41121 17.49445 23.58589 23.82265 23.85331 23.92296 23.94676 23.97751 24.00446 24.03696 24.08653 24.17889 35.49484 35.55432 49.86267 49.90578 50.02851 189.27162 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.589023 -0.162496 -0.262909 -0.367630 -0.101667 -0.417608 -0.319839 -0.198124 1.999203 -0.978822 -0.454557 -0.418054 -0.618839 -0.187475 -0.157095 -0.253237 0.206224 0.396845 0.159308 0.164833 0.174168 0.184411 0.176657 0.171180 0.173291 0.161638 0.167665 0.173904 -0.00000 -1.52711148e+00 -5.90532833e-01 -8.34818009e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8815 -1.5010 -2.1219 4.6714 -80.4527 -105.2864 -108.5527 12.2839 0.7317 6.2043 17.6446 -7.1891 -10.4554 12.2839 0.7317 6.2043 -40.5579 -48.7873 -5.9344 -25.7442 19.8785 4.8531 10.6671 6.4795 -8.1420 -10.7373 -2841.1397 -1152.2571 -449.0645 67.9093 0.7250 39.9233 33.2323 -3.7245 11.6628 -683.0545 -656.4703 -268.1634 22.0779 6.0698 9.6718 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1121.8802077 1.26E-9 2.798E-5 12.9332314,-4.9250708,-8.0081606,-9.3051178,0.3417047,-4.5817942 C01 [X(C10H12N2O3S1)] 1.5178668 -0.6270286 0.8250062 0.000080894 0.000038057 0.000104010 0.000004658 0.000006944 -0.000106547 -0.000064217 -0.000041416 0.000024131 -0.000008850 -0.000023110 0.000000098 0.000003935 0.000035934 -0.000064302 0.000041688 0.000041632 -0.000038583 -0.000008561 -0.000013755 0.000029071 0.000049567 -0.000033217 0.000032372 -0.000059913 0.000005354 -0.000003680 -0.000055267 -0.000023461 0.000016623 -0.000001000 -0.000000665 0.000004012 0.000017947 0.000002605 -0.000004767 0.000044083 -0.000008759 0.000002251 0.000019453 0.000010018 -0.000004238 -0.000027263 0.000009190 0.000002431 -0.000015189 -0.000011284 -0.000000838 0.000000757 0.000000961 0.000005234 -0.000009547 -0.000003796 -0.000005121 -0.000005103 -0.000008976 -0.000002746 0.000004667 0.000000201 -0.000000318 -0.000002441 0.000008474 -0.000003217 -0.000003212 0.000007944 0.000000537 -0.000000274 0.000008349 0.000009282 -0.000000462 -0.000004417 0.000003782 -0.000000226 -0.000000070 0.000005294 -0.000001774 -0.000000130 -0.000007781 -0.000001682 -0.000001445 0.000004475 -0.000002668 -0.000001162 -0.000001465 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9145,-1.191,-.2196;-.7101,-1.3734,-1.6546;-1.9968,-1.924,.4185;-.0671,2.5179,.054;-1.0591,.4659,.1175;.4772,-1.4917,.6538;-2.4421,1.0695,.1601;.0693,1.3023,.0573;1.4084,.6639,.0524;1.5992,-.6941,.3567;-3.1131,.7951,1.5039;-3.2916,.6725,-1.0473;2.5307,1.4627,-.2094;2.8838,-1.236,.4154;3.8086,.9275,-.158;3.9813,-.4228,.1636;-2.2309,2.1339,.0869;.6381,-2.489,.7857;-2.4618,1.0974,2.3278;-4.0345,1.381,1.5638;-3.3674,-.2585,1.6246;-3.5833,-.3799,-1.0242;-2.7653,.8753,-1.9827;-4.2069,1.2694,-1.0339;2.3774,2.5079,-.4469;3.0102,-2.2859,.6541;4.6684,1.5531,-.3652;4.9778,-.8476,.2079; Gaussian 16 GINC-FUENTE APULGAR Optimization bentazon CONF1 octanol EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9145,-1.191,-.2196;-.7101,-1.3734,-1.6546;-1.9968,-1.924,.4185;-.0671,2.5179,.054;-1.0591,.4659,.1175;.4772,-1.4917,.6538;-2.4421,1.0695,.1601;.0693,1.3023,.0573;1.4084,.6639,.0524;1.5992,-.6941,.3567;-3.1131,.7951,1.5039;-3.2916,.6725,-1.0473;2.5307,1.4627,-.2094;2.8838,-1.236,.4154;3.8086,.9275,-.158;3.9813,-.4228,.1636;-2.2309,2.1339,.0869;.6381,-2.489,.7857;-2.4618,1.0974,2.3278;-4.0345,1.381,1.5638;-3.3674,-.2585,1.6246;-3.5833,-.3799,-1.0242;-2.7653,.8753,-1.9827;-4.2069,1.2694,-1.0339;2.3774,2.5079,-.4469;3.0102,-2.2859,.6541;4.6684,1.5531,-.3652;4.9778,-.8476,.2079; Optimization bentazon CONF1 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/6_herbicides/bentazon/gaussian/octanol/CONF1/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 1 1 1 1 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 5 6 8 7 8 10 18 11 12 17 9 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.4609 1.4546 1.697 1.6703 1.2232 1.5096 1.4058 1.4083 1.0188 1.5268 1.5288 1.0877 1.4836 1.4047 1.4022 1.3954 1.0929 1.0936 1.0906 1.0923 1.0922 1.0929 1.3864 1.0827 1.3889 1.0841 1.3988 1.0833 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 5 1 1 7 1 1 10 5 5 5 11 11 12 4 4 5 8 8 10 6 6 9 7 7 7 19 19 20 7 7 7 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 3 5 6 5 6 6 7 8 8 10 18 18 11 12 17 12 17 17 5 9 9 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 118.1687 109.203 112.0008 109.9681 107.4467 98.2135 118.294 120.2658 119.9141 116.8437 112.056 117.1163 110.833 112.5156 102.2075 113.8477 108.6894 107.9889 120.1228 121.8897 117.9446 122.5438 118.5488 118.8477 119.008 120.3099 120.6359 110.6064 108.7993 111.9297 108.2146 108.8311 108.3639 112.4453 111.1292 108.293 109.0086 107.5961 108.2183 120.7192 118.5253 120.7546 119.5016 119.5184 120.9797 119.6733 120.0965 120.2301 120.614 119.3101 120.0725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 8 8 8 1 1 7 7 1 1 18 18 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 5 5 8 8 13 13 8 8 10 10 6 6 9 9 9 9 25 25 10 10 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 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 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 7 8 10 18 10 18 10 18 11 12 17 11 12 17 4 9 4 9 9 14 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 6 14 6 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 93.4425 -72.4589 -37.7359 156.3626 -149.7446 44.3539 59.7183 -79.415 -168.9299 51.9368 -54.911 165.9556 80.7863 -47.971 -163.5486 -113.2611 117.9815 2.404 166.4625 -15.8755 0.7895 178.4514 37.454 -145.0003 174.5084 -7.9459 51.9468 170.6817 -69.5949 179.9844 -61.2807 58.4427 -59.6185 59.1164 178.8398 70.4194 -52.0908 -170.8263 -56.7499 -179.2601 62.0044 -177.5398 59.95 -58.7855 165.2845 -11.8735 -12.3337 170.5083 1.2408 -176.2966 178.3907 0.8533 176.6943 -2.9575 -0.5706 179.7775 -177.8137 2.3516 -0.3083 179.857 -0.2514 179.8057 179.3927 -0.5503 -0.5327 -179.867 179.2995 -0.0348 0.8135 -179.8573 -179.2437 0.0856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00156 0.00268 0.00352 0.00469 0.00577 0.00766 0.01131 0.01277 0.01690 0.01757 0.02004 0.02134 0.02248 0.02443 0.02774 0.02881 0.03773 0.04425 0.04471 0.04537 0.04571 0.04652 0.05030 0.05558 0.08496 0.10507 0.10900 0.11548 0.11639 0.11996 0.12187 0.12229 0.12307 0.12544 0.12863 0.13771 0.14045 0.14926 0.15241 0.17675 0.17761 0.18861 0.19180 0.19375 0.19986 0.20745 0.21144 0.21571 0.22091 0.24734 0.25633 0.27645 0.29131 0.29783 0.31610 0.33419 0.33491 0.33635 0.33668 0.33946 0.34421 0.34597 0.34981 0.35718 0.35943 0.36085 0.36189 0.37207 0.40441 0.42030 0.44396 0.44747 0.45085 0.46662 0.50517 0.56455 0.59460 0.77012 Angle between quadratic step and forces= 78.43 degrees. 1 2 0.00040612 0.00000019 0.00000013 0.00000005 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 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 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 2.76065 2.74881 3.20693 3.15648 2.31157 2.85273 2.65656 2.66137 1.92527 2.88523 2.88893 2.05537 2.80353 2.65451 2.64987 2.63692 2.06520 2.06653 2.06092 2.06423 2.06405 2.06526 2.61988 2.04600 2.62473 2.04871 2.64336 2.04718 2.04865 2.06243 1.90595 1.95478 1.91930 1.87530 1.71415 2.06462 2.09903 2.09290 2.03931 1.95575 2.04406 1.93440 1.96377 1.78386 1.98702 1.89699 1.88476 2.09654 2.12738 2.05852 2.13879 2.06907 2.07428 2.07708 2.09980 2.10549 1.93045 1.89891 1.95354 1.88870 1.89946 1.89131 1.96254 1.93957 1.89007 1.90256 1.87791 1.88877 2.10695 2.06866 2.10757 2.08570 2.08599 2.11149 2.08869 2.09608 2.09841 2.10511 2.08235 2.09566 1.63088 -1.26465 -0.65862 2.72904 -2.61354 0.77412 1.04228 -1.38605 -2.94838 0.90647 -0.95838 2.89647 1.40999 -0.83725 -2.85446 -1.97678 2.05917 0.04196 2.90532 -0.27708 0.01378 3.11457 0.65370 -2.53073 3.04575 -0.13868 0.90664 2.97896 -1.21466 3.14132 -1.06955 1.02002 -1.04054 1.03178 3.12134 1.22905 -0.90916 -2.98148 -0.99047 -3.12868 1.08218 -3.09865 1.04633 -1.02600 2.88476 -0.20723 -0.21526 2.97593 0.02166 -3.07696 3.11351 0.01489 3.08390 -0.05162 -0.00996 3.13771 -3.10343 0.04104 -0.00538 3.13910 -0.00439 3.13820 3.13099 -0.00960 -0.00930 -3.13927 3.12937 -0.00061 0.01420 -3.13910 -3.12839 0.00149 0.00010 0.00008 -0.00001 -0.00002 -0.00002 -0.00000 -0.00003 -0.00006 0.00000 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 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 -0.00001 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 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -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 0.00018 0.00015 -0.00005 -0.00021 0.00001 -0.00004 -0.00010 -0.00024 -0.00001 -0.00003 -0.00003 0.00000 -0.00021 -0.00003 0.00006 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00009 0.00000 -0.00007 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 -0.00021 0.00007 0.00008 -0.00001 0.00016 0.00005 0.00013 0.00012 0.00022 0.00010 0.00030 0.00021 -0.00015 -0.00004 0.00001 -0.00003 -0.00000 -0.00010 0.00003 0.00009 -0.00002 0.00003 -0.00002 -0.00003 0.00004 -0.00001 0.00005 -0.00009 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00004 0.00005 -0.00010 0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00037 -0.00105 0.00053 -0.00089 0.00044 -0.00098 0.00030 -0.00057 0.00028 -0.00059 0.00044 -0.00044 -0.00024 -0.00030 -0.00021 0.00118 0.00112 0.00120 0.00080 0.00108 -0.00063 -0.00035 -0.00015 -0.00010 0.00069 0.00073 -0.00075 -0.00078 -0.00082 -0.00077 -0.00081 -0.00085 -0.00079 -0.00083 -0.00087 -0.00026 -0.00031 -0.00035 -0.00043 -0.00047 -0.00052 -0.00039 -0.00043 -0.00048 -0.00039 -0.00023 -0.00067 -0.00052 0.00023 0.00018 0.00007 0.00002 -0.00015 -0.00015 0.00000 0.00000 -0.00008 -0.00002 -0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00004 -0.00006 0.00001 0.00003 0.00001 0.00002 0.00018 0.00015 -0.00005 -0.00021 0.00001 -0.00004 -0.00010 -0.00024 -0.00001 -0.00003 -0.00003 0.00000 -0.00021 -0.00003 0.00006 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00009 0.00000 -0.00007 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 -0.00021 0.00007 0.00008 -0.00001 0.00016 0.00005 0.00013 0.00012 0.00022 0.00010 0.00030 0.00021 -0.00015 -0.00004 0.00001 -0.00003 -0.00000 -0.00010 0.00003 0.00009 -0.00002 0.00003 -0.00002 -0.00003 0.00004 -0.00001 0.00005 -0.00009 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00004 0.00005 -0.00010 0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00037 -0.00105 0.00053 -0.00089 0.00044 -0.00098 0.00030 -0.00057 0.00028 -0.00059 0.00044 -0.00044 -0.00024 -0.00030 -0.00021 0.00118 0.00112 0.00120 0.00080 0.00108 -0.00063 -0.00035 -0.00015 -0.00010 0.00069 0.00073 -0.00075 -0.00078 -0.00082 -0.00077 -0.00081 -0.00085 -0.00079 -0.00083 -0.00087 -0.00026 -0.00031 -0.00035 -0.00043 -0.00047 -0.00052 -0.00039 -0.00043 -0.00048 -0.00039 -0.00023 -0.00067 -0.00052 0.00023 0.00018 0.00007 0.00002 -0.00015 -0.00015 0.00000 0.00000 -0.00008 -0.00002 -0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00004 -0.00006 0.00001 0.00003 0.00001 0.00002 2.76083 2.74895 3.20687 3.15628 2.31158 2.85269 2.65646 2.66113 1.92526 2.88519 2.88890 2.05537 2.80333 2.65448 2.64993 2.63695 2.06518 2.06652 2.06090 2.06422 2.06402 2.06525 2.61979 2.04600 2.62466 2.04871 2.64338 2.04717 2.04864 2.06239 1.90574 1.95485 1.91939 1.87529 1.71431 2.06467 2.09917 2.09302 2.03952 1.95584 2.04437 1.93461 1.96362 1.78382 1.98703 1.89695 1.88476 2.09643 2.12740 2.05861 2.13878 2.06910 2.07426 2.07705 2.09984 2.10549 1.93050 1.89881 1.95357 1.88869 1.89948 1.89131 1.96255 1.93954 1.89011 1.90261 1.87781 1.88880 2.10696 2.06862 2.10758 2.08570 2.08597 2.11151 2.08870 2.09608 2.09840 2.10512 2.08236 2.09565 1.63125 -1.26570 -0.65809 2.72815 -2.61309 0.77315 1.04258 -1.38663 -2.94810 0.90588 -0.95794 2.89603 1.40975 -0.83755 -2.85467 -1.97560 2.06028 0.04316 2.90612 -0.27600 0.01315 3.11421 0.65355 -2.53084 3.04643 -0.13795 0.90589 2.97817 -1.21548 3.14055 -1.07036 1.01917 -1.04133 1.03095 3.12048 1.22879 -0.90946 -2.98184 -0.99090 -3.12915 1.08166 -3.09904 1.04590 -1.02648 2.88437 -0.20747 -0.21594 2.97542 0.02188 -3.07678 3.11358 0.01492 3.08375 -0.05177 -0.00996 3.13771 -3.10351 0.04102 -0.00541 3.13912 -0.00441 3.13819 3.13097 -0.00961 -0.00929 -3.13927 3.12932 -0.00066 0.01421 -3.13908 -3.12839 0.00151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000015 0.001736 0.000406 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.320151e-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 1 1 1 1 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 5 6 8 7 8 10 18 11 12 17 9 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.4609 1.4546 1.697 1.6703 1.2232 1.5096 1.4058 1.4083 1.0188 1.5268 1.5288 1.0877 1.4836 1.4047 1.4022 1.3954 1.0929 1.0936 1.0906 1.0923 1.0922 1.0929 1.3864 1.0827 1.3889 1.0841 1.3988 1.0833 1.0841 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 7 1 1 10 5 5 5 11 11 12 4 4 5 8 8 10 6 6 9 7 7 7 19 19 20 7 7 7 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 3 5 6 5 6 6 7 8 8 10 18 18 11 12 17 12 17 17 5 9 9 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 118.1687 109.203 112.0008 109.9681 107.4467 98.2135 118.294 120.2658 119.9141 116.8437 112.056 117.1163 110.833 112.5156 102.2075 113.8477 108.6894 107.9889 120.1228 121.8897 117.9446 122.5438 118.5488 118.8477 119.008 120.3099 120.6359 110.6064 108.7993 111.9297 108.2146 108.8311 108.3639 112.4453 111.1292 108.293 109.0086 107.5961 108.2183 120.7192 118.5253 120.7546 119.5016 119.5184 120.9797 119.6733 120.0965 120.2301 120.614 119.3101 120.0725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 8 8 8 1 1 7 7 1 1 18 18 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 5 5 8 8 13 13 8 8 10 10 6 6 9 9 9 9 25 25 10 10 26 26 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 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 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 8 7 8 7 8 10 18 10 18 10 18 11 12 17 11 12 17 4 9 4 9 9 14 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 6 14 6 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 93.4425 -72.4589 -37.7359 156.3626 -149.7446 44.3539 59.7183 -79.415 -168.9299 51.9368 -54.911 165.9556 80.7863 -47.971 -163.5486 -113.2611 117.9815 2.404 166.4625 -15.8755 0.7895 178.4514 37.454 -145.0003 174.5084 -7.9459 51.9468 170.6817 -69.5949 179.9844 -61.2807 58.4427 -59.6185 59.1164 178.8398 70.4194 -52.0908 -170.8263 -56.7499 -179.2601 62.0044 -177.5398 59.95 -58.7855 165.2845 -11.8735 -12.3337 170.5083 1.2408 -176.2966 178.3907 0.8533 176.6943 -2.9575 -0.5706 179.7775 -177.8137 2.3516 -0.3083 179.857 -0.2514 179.8057 179.3927 -0.5503 -0.5327 -179.867 179.2995 -0.0348 0.8135 -179.8573 -179.2437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 448 A 432 A 432 686 448 63 63 1328.1417749812 28 28 28 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 -0.0318614007 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.460873 0.000000 1.454606 2.501264 0.000000 3.814287 4.298231 4.856643 0.000000 1.697032 2.577777 2.584912 2.280026 0.000000 1.670338 2.598546 2.522466 4.090559 2.545559 0.000000 2.754526 3.501472 3.037397 2.783849 1.509601 3.914746 0.000000 2.694620 3.270658 3.848136 1.223230 1.405790 2.885918 2.524244 0.000000 2.985053 3.398925 4.292638 2.369528 2.476266 2.423901 3.873337 1.483566 0.000000 2.626391 3.136864 3.801054 3.631205 2.910259 1.408336 4.413785 2.533041 1.404708 0.000000 3.427633 4.522409 3.133303 3.787852 2.499884 4.340686 1.526795 3.532287 4.750543 5.073426 0.000000 3.131791 3.349339 3.250656 3.874976 2.526552 4.666991 1.528754 3.593323 4.826953 5.268683 2.560386 0.000000 4.348789 4.542611 5.688834 2.816316 3.739924 3.700109 5.002039 2.481064 1.402249 2.416661 5.935771 5.935123 0.000000 3.851275 4.149705 4.928863 4.788570 4.304822 2.431896 5.809100 3.806951 2.432699 1.395397 6.424365 6.626990 2.792533 0.000000 5.176793 5.287017 6.493522 4.194705 4.897227 4.196389 6.260397 3.764221 2.423741 2.788497 7.119581 7.160166 1.386382 2.421705 0.000000 4.970514 5.120473 6.168997 5.005000 5.118354 3.696192 6.594509 4.276880 2.795202 2.405238 7.321880 7.453931 2.408072 1.388948 1.398806 0.000000 3.589114 4.200765 4.078137 2.197848 2.038692 4.560677 1.087654 2.446069 3.925169 4.768724 2.139708 2.132395 4.817837 6.133878 6.163684 6.718244 0.000000 2.259660 3.002888 2.719716 5.108993 3.472543 1.018808 4.747808 3.902329 3.327419 2.080712 5.037097 5.366313 4.493160 2.598127 4.755503 3.979081 5.485504 0.000000 3.757682 5.003234 3.604233 3.594770 2.692956 4.259452 2.167933 3.406391 4.510410 4.856638 1.092858 3.501497 5.612149 6.138202 6.747278 6.964817 2.479762 4.984955 0.000000 4.419284 5.384791 4.048069 4.394538 3.432557 5.425417 2.145479 4.372249 5.694182 6.123901 1.093561 2.805726 6.800953 7.485327 8.042632 8.334715 2.449697 6.116811 1.771253 0.000000 3.207352 4.365385 2.471204 4.589866 2.850361 4.152522 2.182711 4.086941 5.111820 5.144376 1.090592 2.830471 6.412011 6.441644 7.488562 7.494318 3.062618 4.660752 1.775710 1.771086 0.000000 2.902995 3.104695 2.642385 4.682202 2.896611 4.531954 2.192137 4.164171 5.212054 5.372510 2.827159 1.092344 6.437394 6.680416 7.556375 7.657386 3.063096 5.054074 3.830899 3.162632 2.660286 0.000000 3.286886 3.063983 3.767287 3.758533 2.736716 4.802872 2.175754 3.518343 4.648303 5.194754 3.504808 1.092247 5.615854 6.490073 6.822644 7.197859 2.480502 5.528646 4.326878 3.800592 3.828901 1.778605 0.000000 4.190086 4.426867 4.146323 4.458734 3.446792 5.693226 2.140168 4.413352 5.751449 6.284994 2.803917 1.092888 6.790681 7.658730 8.070484 8.446627 2.430675 6.396178 3.791587 2.605862 3.179145 1.763351 1.770255 0.000000 4.956790 5.104444 6.286814 2.495342 4.036982 4.562763 5.066083 2.652371 2.142092 3.391781 6.073238 5.988834 1.082694 3.875129 2.151608 3.396243 4.654179 5.432603 5.753807 6.813593 6.704210 6.648450 5.609936 6.725454 0.000000 4.167248 4.472607 5.025648 5.736485 4.941665 2.654689 6.421128 4.677723 3.410173 2.147835 6.907218 7.166593 3.876621 1.084133 3.409242 2.157475 6.879421 2.384446 6.647661 7.993872 6.762114 7.065676 7.092499 8.220568 4.959173 0.000000 6.222515 6.257417 7.558377 4.850919 5.849640 5.279706 7.146241 4.625269 3.404755 3.871793 8.038560 8.037490 2.145207 3.401942 1.083320 2.157805 6.938428 5.822909 7.635382 8.915723 8.474334 8.500596 7.637766 8.904980 2.483296 4.304272 0.000000 5.917745 6.008152 7.060311 6.066399 6.178747 4.568291 7.663687 5.360802 3.879297 3.385287 8.357003 8.501077 3.391124 2.139789 2.156779 1.084100 7.801866 4.675567 7.976475 9.382203 8.485018 8.661875 8.229385 9.506989 4.295320 2.477746 2.487468 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8777,-1.2001,.2058;.677,-1.4177,1.6364;1.9503,-1.9269,-.4554;.066,2.5227,.0317;1.0374,.4635,-.0888;-.5202,-1.4644,-.6695;2.4261,1.0543,-.1214;-.0824,1.309,-.0024;-1.4278,.6838,-.0087;-1.6332,-.6639,-.3473;3.0892,.8083,-1.4745;3.2762,.6179,1.0719;-2.5411,1.4866,.2783;-2.9232,-1.1915,-.4148;-3.8244,.9654,.2182;-4.0117,-.3744,-.1376;2.2258,2.1185,-.0198;-.6915,-2.4564,-.8265;2.4379,1.1383,-2.2877;4.0162,1.3865,-1.523;3.3327,-.2443,-1.6235;3.5574,-.4364,1.0203;2.7555,.8015,2.0143;4.1974,1.206,1.0702;-2.3765,2.5237,.5421;-3.061,-2.2336,-.6801;-4.6772,1.5938,.445;-5.0125,-.788,-.1888; 0.9466450 0.3923553 0.3184141 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= 432 RedAO= T EigKep= 1.45D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.51D-07 NBFU= 431 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.88020767645 -1121.88020767646 -0.000000000004 -1121.88020768 2 1.118373073641e+03 -5.290533015651e+03 1.722166775778e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8646 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4419064896. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 93528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.66D-14 1.15D-09 XBig12= 2.10D+02 8.21D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.66D-14 1.15D-09 XBig12= 3.92D+01 8.87D-01. 84 vectors produced by pass 2 Test12= 2.66D-14 1.15D-09 XBig12= 3.32D-01 7.97D-02. 84 vectors produced by pass 3 Test12= 2.66D-14 1.15D-09 XBig12= 1.26D-03 3.60D-03. 84 vectors produced by pass 4 Test12= 2.66D-14 1.15D-09 XBig12= 3.88D-06 1.94D-04. 76 vectors produced by pass 5 Test12= 2.66D-14 1.15D-09 XBig12= 8.65D-09 7.92D-06. 32 vectors produced by pass 6 Test12= 2.66D-14 1.15D-09 XBig12= 1.22D-11 3.96D-07. 3 vectors produced by pass 7 Test12= 2.66D-14 1.15D-09 XBig12= 1.59D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 531 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.258 -3.152 228.838 -3.535 12.801 150.199 287.437 -5.665 272.196 -7.605 19.465 175.237 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11070.100S Tue Apr 4 15:20:07 2023 -89.11831 -19.15399 -19.15046 -19.12262 -14.38497 -14.38211 -10.31340 -10.25219 -10.22671 -10.20801 -10.19544 -10.19513 -10.19303 -10.18496 -10.16223 -10.15866 -8.17741 -6.14016 -6.13994 -6.13910 -1.16808 -1.07453 -1.04635 -0.98898 -0.95214 -0.87475 -0.80517 -0.77956 -0.77008 -0.70237 -0.69327 -0.67533 -0.64337 -0.61390 -0.59747 -0.55995 -0.55088 -0.52302 -0.50698 -0.49455 -0.48643 -0.47415 -0.46254 -0.45251 -0.45063 -0.44554 -0.42361 -0.40811 -0.40360 -0.39817 -0.39139 -0.38248 -0.37271 -0.36787 -0.36496 -0.36108 -0.35359 -0.33838 -0.32872 -0.29690 -0.28932 -0.27780 -0.25239 -0.07100 -0.02919 -0.00143 0.00757 0.01336 0.01857 0.02921 0.03080 0.03273 0.03662 0.04099 0.04691 0.05138 0.05832 0.05924 0.06292 0.06529 0.07194 0.07685 0.08402 0.08625 0.08953 0.09543 0.09978 0.10651 0.11324 0.11642 0.12024 0.12427 0.12932 0.13602 0.13759 0.13957 0.14747 0.14950 0.15263 0.16113 0.16418 0.16544 0.16647 0.17039 0.17562 0.17860 0.18796 0.19168 0.19820 0.19916 0.20251 0.20590 0.21076 0.21433 0.21695 0.22010 0.22435 0.22994 0.23176 0.23751 0.24086 0.24467 0.24883 0.25489 0.25659 0.26166 0.26581 0.26868 0.27399 0.27886 0.28056 0.28339 0.29002 0.29199 0.30043 0.30473 0.30636 0.30933 0.31974 0.32442 0.32502 0.33194 0.33444 0.33744 0.34174 0.35466 0.36032 0.36231 0.37790 0.38586 0.39125 0.39653 0.40955 0.41846 0.42530 0.42788 0.44817 0.45111 0.45604 0.46402 0.47127 0.49379 0.50303 0.51720 0.52289 0.54198 0.54389 0.54843 0.55655 0.56791 0.57530 0.58443 0.58881 0.59193 0.61436 0.61692 0.61967 0.62865 0.63751 0.65121 0.66234 0.66571 0.66996 0.67602 0.68739 0.69414 0.69990 0.70596 0.71269 0.72296 0.73089 0.73585 0.74386 0.74912 0.75218 0.76639 0.77733 0.78425 0.79692 0.81095 0.82964 0.83903 0.84880 0.85779 0.86629 0.87361 0.87992 0.89884 0.90265 0.91091 0.92971 0.93448 0.94109 0.96661 0.98154 0.99318 1.00218 1.01368 1.01732 1.02621 1.03971 1.04836 1.06232 1.07124 1.07836 1.10105 1.11325 1.12650 1.13546 1.14459 1.15968 1.16955 1.18196 1.19347 1.19913 1.20576 1.22273 1.22403 1.24815 1.26370 1.28765 1.30421 1.30831 1.33227 1.35931 1.41185 1.41894 1.43278 1.45977 1.46355 1.48244 1.49125 1.49480 1.49846 1.51468 1.52271 1.54383 1.54910 1.55258 1.55688 1.56190 1.57566 1.59045 1.62134 1.62312 1.63172 1.64088 1.64752 1.65887 1.66586 1.68609 1.69785 1.72085 1.73493 1.74045 1.74832 1.75854 1.76631 1.78336 1.79627 1.80509 1.82598 1.85070 1.85686 1.87205 1.87258 1.89265 1.90544 1.91253 1.92525 1.93479 1.95605 1.95714 1.96773 1.97572 2.00166 2.02290 2.03571 2.04550 2.05808 2.07751 2.10563 2.11456 2.14658 2.18473 2.20255 2.21740 2.23875 2.23902 2.26807 2.28947 2.31409 2.35882 2.36630 2.39396 2.40090 2.42239 2.43299 2.47137 2.47703 2.48541 2.50625 2.51794 2.53230 2.53547 2.56232 2.57709 2.58655 2.59835 2.62176 2.63990 2.66714 2.66845 2.69119 2.70220 2.71544 2.72369 2.73051 2.73392 2.75674 2.75998 2.76543 2.77456 2.79477 2.80083 2.81096 2.81931 2.82768 2.83341 2.84645 2.86033 2.86725 2.87871 2.88696 2.90069 2.91134 2.92853 2.94144 2.95161 2.96198 2.97031 2.97860 3.00235 3.01398 3.07762 3.12959 3.17370 3.18171 3.21189 3.21441 3.32635 3.33710 3.37581 3.39787 3.41096 3.43773 3.46594 3.52808 3.55542 3.58345 3.60358 3.62987 3.66639 3.77972 3.79412 3.84422 3.84894 3.86305 3.91059 3.93096 3.94994 4.02750 4.06397 4.07661 4.16358 4.30149 4.31028 4.35826 4.47110 4.83143 4.87000 4.94406 5.02139 5.05893 5.07007 5.08479 5.11340 5.16774 5.25741 5.30373 5.76442 8.16692 17.36010 17.41121 17.49445 23.58589 23.82265 23.85331 23.92296 23.94676 23.97751 24.00446 24.03696 24.08653 24.17889 35.49484 35.55432 49.86267 49.90578 50.02851 189.27162 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.589023 -0.162496 -0.262909 -0.367630 -0.101667 -0.417608 -0.319839 -0.198123 1.999203 -0.978822 -0.454557 -0.418054 -0.618839 -0.187475 -0.157095 -0.253237 0.206224 0.396845 0.159308 0.164833 0.174168 0.184411 0.176657 0.171180 0.173291 0.161638 0.167665 0.173904 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 S O O O N N C C C C C C C C C C 0.589023 -0.162496 -0.262909 -0.367630 -0.101667 -0.020763 -0.113615 -0.198123 1.999203 -0.978822 0.043752 0.114193 -0.445547 -0.025837 0.010570 -0.079333 -0.00000 -1.52711149e+00 -5.90532864e-01 -8.34818004e-01 2.77257677e+02 -3.15157853e+00 2.28837837e+02 -3.53478922e+00 1.28009968e+01 1.50199467e+02 -11.7116 -6.9628 0.0020 0.0022 0.0023 14.7330 45.1627 48.1620 76.3563 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.1409 48.0881 76.3519 128.6121 143.3850 190.1881 233.3902 241.1165 250.2299 269.7411 280.3516 305.4054 348.7343 367.5019 397.5594 423.2736 431.4743 471.1595 486.3263 495.5222 501.2906 544.8351 566.3431 583.9943 637.2280 667.8925 704.1623 768.7706 798.6523 825.0788 860.7661 880.5645 888.3234 924.2200 950.9918 955.1690 965.5480 985.3162 1011.9098 1058.9493 1098.6131 1112.7510 1143.9651 1156.2520 1163.8232 1185.0884 1209.4277 1242.1096 1264.0728 1277.2776 1305.8650 1346.6767 1355.8593 1388.1219 1409.2498 1416.0941 1425.7916 1475.8553 1485.1967 1492.3241 1492.8749 1502.5459 1513.3539 1619.5278 1642.3080 1675.8610 3035.7248 3039.6602 3099.9866 3102.7646 3110.6488 3118.4044 3135.8376 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9145,-1.191,-.2196;-.7101,-1.3734,-1.6546;-1.9968,-1.924,.4185;-.0671,2.5179,.054;-1.0591,.4659,.1175;.4772,-1.4917,.6538;-2.4421,1.0695,.1601;.0693,1.3023,.0573;1.4084,.6639,.0524;1.5992,-.6941,.3567;-3.1131,.7951,1.5039;-3.2916,.6725,-1.0473;2.5307,1.4627,-.2094;2.8838,-1.236,.4154;3.8086,.9275,-.158;3.9813,-.4228,.1636;-2.2309,2.1339,.0869;.6381,-2.489,.7857;-2.4618,1.0974,2.3278;-4.0345,1.381,1.5638;-3.3674,-.2585,1.6246;-3.5833,-.3799,-1.0242;-2.7653,.8753,-1.9827;-4.2069,1.2694,-1.0339;2.3774,2.5079,-.4469;3.0102,-2.2859,.6541;4.6684,1.5531,-.3652;4.9778,-.8476,.2079; Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9145,-1.191,-.2196;-.7101,-1.3734,-1.6546;-1.9968,-1.924,.4185;-.0671,2.5179,.054;-1.0591,.4659,.1175;.4772,-1.4917,.6538;-2.4421,1.0695,.1601;.0693,1.3023,.0573;1.4084,.6639,.0524;1.5992,-.6941,.3567;-3.1131,.7951,1.5039;-3.2916,.6725,-1.0473;2.5307,1.4627,-.2094;2.8838,-1.236,.4154;3.8086,.9275,-.158;3.9813,-.4228,.1636;-2.2309,2.1339,.0869;.6381,-2.489,.7857;-2.4618,1.0974,2.3278;-4.0345,1.381,1.5638;-3.3674,-.2585,1.6246;-3.5833,-.3799,-1.0242;-2.7653,.8753,-1.9827;-4.2069,1.2694,-1.0339;2.3774,2.5079,-.4469;3.0102,-2.2859,.6541;4.6684,1.5531,-.3652;4.9778,-.8476,.2079; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/octanol/ #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 bentazon CONF1 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 448 A 432 A 432 686 448 63 63 1328.1417749812 28 28 28 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 -0.0318614007 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.460873 0.000000 1.454606 2.501264 0.000000 3.814287 4.298231 4.856643 0.000000 1.697032 2.577777 2.584912 2.280026 0.000000 1.670338 2.598546 2.522466 4.090559 2.545559 0.000000 2.754526 3.501472 3.037397 2.783849 1.509601 3.914746 0.000000 2.694620 3.270658 3.848136 1.223230 1.405790 2.885918 2.524244 0.000000 2.985053 3.398925 4.292638 2.369528 2.476266 2.423901 3.873337 1.483566 0.000000 2.626391 3.136864 3.801054 3.631205 2.910259 1.408336 4.413785 2.533041 1.404708 0.000000 3.427633 4.522409 3.133303 3.787852 2.499884 4.340686 1.526795 3.532287 4.750543 5.073426 0.000000 3.131791 3.349339 3.250656 3.874976 2.526552 4.666991 1.528754 3.593323 4.826953 5.268683 2.560386 0.000000 4.348789 4.542611 5.688834 2.816316 3.739924 3.700109 5.002039 2.481064 1.402249 2.416661 5.935771 5.935123 0.000000 3.851275 4.149705 4.928863 4.788570 4.304822 2.431896 5.809100 3.806951 2.432699 1.395397 6.424365 6.626990 2.792533 0.000000 5.176793 5.287017 6.493522 4.194705 4.897227 4.196389 6.260397 3.764221 2.423741 2.788497 7.119581 7.160166 1.386382 2.421705 0.000000 4.970514 5.120473 6.168997 5.005000 5.118354 3.696192 6.594509 4.276880 2.795202 2.405238 7.321880 7.453931 2.408072 1.388948 1.398806 0.000000 3.589114 4.200765 4.078137 2.197848 2.038692 4.560677 1.087654 2.446069 3.925169 4.768724 2.139708 2.132395 4.817837 6.133878 6.163684 6.718244 0.000000 2.259660 3.002888 2.719716 5.108993 3.472543 1.018808 4.747808 3.902329 3.327419 2.080712 5.037097 5.366313 4.493160 2.598127 4.755503 3.979081 5.485504 0.000000 3.757682 5.003234 3.604233 3.594770 2.692956 4.259452 2.167933 3.406391 4.510410 4.856638 1.092858 3.501497 5.612149 6.138202 6.747278 6.964817 2.479762 4.984955 0.000000 4.419284 5.384791 4.048069 4.394538 3.432557 5.425417 2.145479 4.372249 5.694182 6.123901 1.093561 2.805726 6.800953 7.485327 8.042632 8.334715 2.449697 6.116811 1.771253 0.000000 3.207352 4.365385 2.471204 4.589866 2.850361 4.152522 2.182711 4.086941 5.111820 5.144376 1.090592 2.830471 6.412011 6.441644 7.488562 7.494318 3.062618 4.660752 1.775710 1.771086 0.000000 2.902995 3.104695 2.642385 4.682202 2.896611 4.531954 2.192137 4.164171 5.212054 5.372510 2.827159 1.092344 6.437394 6.680416 7.556375 7.657386 3.063096 5.054074 3.830899 3.162632 2.660286 0.000000 3.286886 3.063983 3.767287 3.758533 2.736716 4.802872 2.175754 3.518343 4.648303 5.194754 3.504808 1.092247 5.615854 6.490073 6.822644 7.197859 2.480502 5.528646 4.326878 3.800592 3.828901 1.778605 0.000000 4.190086 4.426867 4.146323 4.458734 3.446792 5.693226 2.140168 4.413352 5.751449 6.284994 2.803917 1.092888 6.790681 7.658730 8.070484 8.446627 2.430675 6.396178 3.791587 2.605862 3.179145 1.763351 1.770255 0.000000 4.956790 5.104444 6.286814 2.495342 4.036982 4.562763 5.066083 2.652371 2.142092 3.391781 6.073238 5.988834 1.082694 3.875129 2.151608 3.396243 4.654179 5.432603 5.753807 6.813593 6.704210 6.648450 5.609936 6.725454 0.000000 4.167248 4.472607 5.025648 5.736485 4.941665 2.654689 6.421128 4.677723 3.410173 2.147835 6.907218 7.166593 3.876621 1.084133 3.409242 2.157475 6.879421 2.384446 6.647661 7.993872 6.762114 7.065676 7.092499 8.220568 4.959173 0.000000 6.222515 6.257417 7.558377 4.850919 5.849640 5.279706 7.146241 4.625269 3.404755 3.871793 8.038560 8.037490 2.145207 3.401942 1.083320 2.157805 6.938428 5.822909 7.635382 8.915723 8.474334 8.500596 7.637766 8.904980 2.483296 4.304272 0.000000 5.917745 6.008152 7.060311 6.066399 6.178747 4.568291 7.663687 5.360802 3.879297 3.385287 8.357003 8.501077 3.391124 2.139789 2.156779 1.084100 7.801866 4.675567 7.976475 9.382203 8.485018 8.661875 8.229385 9.506989 4.295320 2.477746 2.487468 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8777,-1.2001,.2058;.677,-1.4177,1.6364;1.9503,-1.9269,-.4554;.066,2.5227,.0317;1.0374,.4635,-.0888;-.5202,-1.4644,-.6695;2.4261,1.0543,-.1214;-.0824,1.309,-.0024;-1.4278,.6838,-.0087;-1.6332,-.6639,-.3473;3.0892,.8083,-1.4745;3.2762,.6179,1.0719;-2.5411,1.4866,.2783;-2.9232,-1.1915,-.4148;-3.8244,.9654,.2182;-4.0117,-.3744,-.1376;2.2258,2.1185,-.0198;-.6915,-2.4564,-.8265;2.4379,1.1383,-2.2877;4.0162,1.3865,-1.523;3.3327,-.2443,-1.6235;3.5574,-.4364,1.0203;2.7555,.8015,2.0143;4.1974,1.206,1.0702;-2.3765,2.5237,.5421;-3.061,-2.2336,-.6801;-4.6772,1.5938,.445;-5.0125,-.788,-.1888; 0.9466450 0.3923553 0.3184141 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= 432 RedAO= T EigKep= 1.45D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.51D-07 NBFU= 431 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.88020767645 -1121.88020768 1 1.118373073671e+03 -5.290533015665e+03 1.722166775763e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 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. PT147S Tue Apr 4 15:20:26 2023 -89.11831 -19.15399 -19.15046 -19.12262 -14.38497 -14.38211 -10.31340 -10.25219 -10.22671 -10.20801 -10.19544 -10.19513 -10.19303 -10.18496 -10.16223 -10.15866 -8.17741 -6.14016 -6.13994 -6.13910 -1.16808 -1.07453 -1.04635 -0.98898 -0.95214 -0.87475 -0.80517 -0.77956 -0.77008 -0.70237 -0.69327 -0.67533 -0.64337 -0.61390 -0.59747 -0.55995 -0.55088 -0.52302 -0.50698 -0.49455 -0.48643 -0.47415 -0.46254 -0.45251 -0.45063 -0.44554 -0.42361 -0.40811 -0.40360 -0.39817 -0.39139 -0.38248 -0.37271 -0.36787 -0.36496 -0.36108 -0.35359 -0.33838 -0.32872 -0.29690 -0.28932 -0.27780 -0.25239 -0.07100 -0.02919 -0.00143 0.00757 0.01336 0.01857 0.02921 0.03080 0.03273 0.03662 0.04099 0.04691 0.05138 0.05832 0.05924 0.06292 0.06529 0.07194 0.07685 0.08402 0.08625 0.08953 0.09543 0.09978 0.10651 0.11324 0.11642 0.12024 0.12427 0.12932 0.13602 0.13759 0.13957 0.14747 0.14950 0.15263 0.16113 0.16418 0.16544 0.16647 0.17039 0.17562 0.17860 0.18796 0.19168 0.19820 0.19916 0.20251 0.20590 0.21076 0.21433 0.21695 0.22010 0.22435 0.22994 0.23176 0.23751 0.24086 0.24467 0.24883 0.25489 0.25659 0.26166 0.26581 0.26868 0.27399 0.27886 0.28056 0.28339 0.29002 0.29199 0.30043 0.30473 0.30636 0.30933 0.31974 0.32442 0.32502 0.33194 0.33444 0.33744 0.34174 0.35466 0.36032 0.36231 0.37790 0.38586 0.39125 0.39653 0.40955 0.41846 0.42530 0.42788 0.44817 0.45111 0.45604 0.46402 0.47127 0.49379 0.50303 0.51720 0.52289 0.54198 0.54389 0.54843 0.55655 0.56791 0.57530 0.58443 0.58881 0.59193 0.61436 0.61692 0.61967 0.62865 0.63751 0.65121 0.66234 0.66571 0.66996 0.67602 0.68739 0.69414 0.69990 0.70596 0.71269 0.72296 0.73089 0.73585 0.74386 0.74912 0.75218 0.76639 0.77733 0.78425 0.79692 0.81095 0.82964 0.83903 0.84880 0.85779 0.86629 0.87361 0.87992 0.89884 0.90265 0.91091 0.92971 0.93448 0.94109 0.96661 0.98154 0.99318 1.00218 1.01368 1.01732 1.02621 1.03971 1.04836 1.06232 1.07124 1.07836 1.10105 1.11325 1.12650 1.13546 1.14459 1.15968 1.16955 1.18196 1.19347 1.19913 1.20576 1.22273 1.22403 1.24815 1.26370 1.28765 1.30421 1.30831 1.33227 1.35931 1.41185 1.41894 1.43278 1.45977 1.46355 1.48244 1.49125 1.49480 1.49846 1.51468 1.52271 1.54383 1.54910 1.55258 1.55688 1.56190 1.57566 1.59045 1.62134 1.62312 1.63172 1.64088 1.64752 1.65887 1.66586 1.68609 1.69785 1.72085 1.73493 1.74045 1.74832 1.75854 1.76631 1.78336 1.79627 1.80509 1.82598 1.85070 1.85686 1.87205 1.87258 1.89265 1.90544 1.91253 1.92525 1.93479 1.95605 1.95714 1.96773 1.97572 2.00166 2.02290 2.03571 2.04550 2.05808 2.07751 2.10563 2.11456 2.14658 2.18473 2.20255 2.21740 2.23875 2.23902 2.26807 2.28947 2.31409 2.35882 2.36630 2.39396 2.40090 2.42239 2.43299 2.47137 2.47703 2.48541 2.50625 2.51794 2.53230 2.53547 2.56232 2.57709 2.58655 2.59835 2.62176 2.63990 2.66714 2.66845 2.69119 2.70220 2.71544 2.72369 2.73051 2.73392 2.75674 2.75998 2.76543 2.77456 2.79477 2.80083 2.81096 2.81931 2.82768 2.83341 2.84645 2.86033 2.86725 2.87871 2.88696 2.90069 2.91134 2.92853 2.94144 2.95161 2.96198 2.97031 2.97860 3.00235 3.01398 3.07762 3.12959 3.17370 3.18171 3.21189 3.21441 3.32635 3.33710 3.37581 3.39787 3.41096 3.43773 3.46594 3.52808 3.55542 3.58345 3.60358 3.62987 3.66639 3.77972 3.79412 3.84422 3.84894 3.86305 3.91059 3.93096 3.94994 4.02750 4.06397 4.07661 4.16358 4.30149 4.31028 4.35826 4.47110 4.83143 4.87000 4.94406 5.02139 5.05893 5.07007 5.08479 5.11340 5.16774 5.25741 5.30373 5.76442 8.16692 17.36010 17.41121 17.49445 23.58589 23.82265 23.85331 23.92296 23.94676 23.97751 24.00446 24.03696 24.08653 24.17889 35.49484 35.55432 49.86267 49.90578 50.02851 189.27162 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.589023 -0.162496 -0.262909 -0.367630 -0.101667 -0.417608 -0.319839 -0.198123 1.999203 -0.978822 -0.454557 -0.418054 -0.618839 -0.187475 -0.157095 -0.253237 0.206224 0.396845 0.159308 0.164833 0.174168 0.184411 0.176657 0.171180 0.173291 0.161638 0.167665 0.173904 -0.00000 -3.8815 -1.5010 -2.1219 4.6714 -80.4527 -105.2864 -108.5527 12.2839 0.7317 6.2043 17.6446 -7.1891 -10.4554 12.2839 0.7317 6.2043 -40.5579 -48.7873 -5.9344 -25.7442 19.8785 4.8531 10.6671 6.4795 -8.1420 -10.7373 -2841.1397 -1152.2571 -449.0645 67.9093 0.7250 39.9233 33.2323 -3.7245 11.6628 -683.0545 -656.4703 -268.1634 22.0779 6.0698 9.6718 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2023-04-04T00:00:00.000 0 Wavefunction bentazon CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1121.8802077 RMSD=4.221e-09 Dipole=1.5178668,-0.6270286,0.8250061 Quadrupole=12.9332315,-4.925071,-8.0081605,-9.3051177,0.3417047,-4.5817941 PG=C01 [X(C10H12N2O3S1)] 0 -0.9145009305 -1.1909904521 -0.2196113051 0 -0.7101435864 -1.3733806794 -1.6545757965 0 -1.9968132192 -1.9239961713 0.4184956649 0 -0.0671372975 2.5179038395 0.0540010182 0 -1.0590637704 0.4659356508 0.1174578989 0 0.4771590568 -1.4916616861 0.6538353886 0 -2.4421190828 1.0694516447 0.1601245787 0 0.0692568468 1.3023065393 0.057276684 0 1.4084210719 0.6638846419 0.0524473681 0 1.5992446696 -0.694134097 0.3567091315 0 -3.1130595921 0.7951072005 1.5038799296 0 -3.291567224 0.6724880569 -1.0473304799 0 2.530723461 1.4627406745 -0.2094078078 0 2.883795676 -1.2359998905 0.4153952928 0 3.8085774194 0.9274816389 -0.158000366 0 3.9813219752 -0.4228414589 0.1636294724 0 -2.2309272657 2.1338885676 0.0868908712 0 0.6381039699 -2.4889968248 0.7857044193 0 -2.4618089804 1.0974073926 2.3277883316 0 -4.0344792967 1.3809963206 1.5638365723 0 -3.367383114 -0.2585276838 1.6245650961 0 -3.5832570995 -0.3799358231 -1.0241664868 0 -2.7653238712 0.8752973852 -1.9827123599 0 -4.2069435487 1.269406012 -1.0339160382 0 2.3773859594 2.507870149 -0.446933009 0 3.0102424336 -2.2859299966 0.6541451232 0 4.6683571942 1.5531299027 -0.3651844348 0 4.9777790425 -0.8475559918 0.2079310874 Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9145,-1.191,-.2196;-.7101,-1.3734,-1.6546;-1.9968,-1.924,.4185;-.0671,2.5179,.054;-1.0591,.4659,.1175;.4772,-1.4917,.6538;-2.4421,1.0695,.1601;.0693,1.3023,.0573;1.4084,.6639,.0524;1.5992,-.6941,.3567;-3.1131,.7951,1.5039;-3.2916,.6725,-1.0473;2.5307,1.4627,-.2094;2.8838,-1.236,.4154;3.8086,.9275,-.158;3.9813,-.4228,.1636;-2.2309,2.1339,.0869;.6381,-2.489,.7857;-2.4618,1.0974,2.3278;-4.0345,1.381,1.5638;-3.3674,-.2585,1.6246;-3.5833,-.3799,-1.0242;-2.7653,.8753,-1.9827;-4.2069,1.2694,-1.0339;2.3774,2.5079,-.4469;3.0102,-2.2859,.6541;4.6684,1.5531,-.3652;4.9778,-.8476,.2079; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/octanol/ #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 bentazon CONF1 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 448 A 432 A 432 686 448 63 63 1328.1417749812 28 28 28 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 -0.0318614007 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.460873 0.000000 1.454606 2.501264 0.000000 3.814287 4.298231 4.856643 0.000000 1.697032 2.577777 2.584912 2.280026 0.000000 1.670338 2.598546 2.522466 4.090559 2.545559 0.000000 2.754526 3.501472 3.037397 2.783849 1.509601 3.914746 0.000000 2.694620 3.270658 3.848136 1.223230 1.405790 2.885918 2.524244 0.000000 2.985053 3.398925 4.292638 2.369528 2.476266 2.423901 3.873337 1.483566 0.000000 2.626391 3.136864 3.801054 3.631205 2.910259 1.408336 4.413785 2.533041 1.404708 0.000000 3.427633 4.522409 3.133303 3.787852 2.499884 4.340686 1.526795 3.532287 4.750543 5.073426 0.000000 3.131791 3.349339 3.250656 3.874976 2.526552 4.666991 1.528754 3.593323 4.826953 5.268683 2.560386 0.000000 4.348789 4.542611 5.688834 2.816316 3.739924 3.700109 5.002039 2.481064 1.402249 2.416661 5.935771 5.935123 0.000000 3.851275 4.149705 4.928863 4.788570 4.304822 2.431896 5.809100 3.806951 2.432699 1.395397 6.424365 6.626990 2.792533 0.000000 5.176793 5.287017 6.493522 4.194705 4.897227 4.196389 6.260397 3.764221 2.423741 2.788497 7.119581 7.160166 1.386382 2.421705 0.000000 4.970514 5.120473 6.168997 5.005000 5.118354 3.696192 6.594509 4.276880 2.795202 2.405238 7.321880 7.453931 2.408072 1.388948 1.398806 0.000000 3.589114 4.200765 4.078137 2.197848 2.038692 4.560677 1.087654 2.446069 3.925169 4.768724 2.139708 2.132395 4.817837 6.133878 6.163684 6.718244 0.000000 2.259660 3.002888 2.719716 5.108993 3.472543 1.018808 4.747808 3.902329 3.327419 2.080712 5.037097 5.366313 4.493160 2.598127 4.755503 3.979081 5.485504 0.000000 3.757682 5.003234 3.604233 3.594770 2.692956 4.259452 2.167933 3.406391 4.510410 4.856638 1.092858 3.501497 5.612149 6.138202 6.747278 6.964817 2.479762 4.984955 0.000000 4.419284 5.384791 4.048069 4.394538 3.432557 5.425417 2.145479 4.372249 5.694182 6.123901 1.093561 2.805726 6.800953 7.485327 8.042632 8.334715 2.449697 6.116811 1.771253 0.000000 3.207352 4.365385 2.471204 4.589866 2.850361 4.152522 2.182711 4.086941 5.111820 5.144376 1.090592 2.830471 6.412011 6.441644 7.488562 7.494318 3.062618 4.660752 1.775710 1.771086 0.000000 2.902995 3.104695 2.642385 4.682202 2.896611 4.531954 2.192137 4.164171 5.212054 5.372510 2.827159 1.092344 6.437394 6.680416 7.556375 7.657386 3.063096 5.054074 3.830899 3.162632 2.660286 0.000000 3.286886 3.063983 3.767287 3.758533 2.736716 4.802872 2.175754 3.518343 4.648303 5.194754 3.504808 1.092247 5.615854 6.490073 6.822644 7.197859 2.480502 5.528646 4.326878 3.800592 3.828901 1.778605 0.000000 4.190086 4.426867 4.146323 4.458734 3.446792 5.693226 2.140168 4.413352 5.751449 6.284994 2.803917 1.092888 6.790681 7.658730 8.070484 8.446627 2.430675 6.396178 3.791587 2.605862 3.179145 1.763351 1.770255 0.000000 4.956790 5.104444 6.286814 2.495342 4.036982 4.562763 5.066083 2.652371 2.142092 3.391781 6.073238 5.988834 1.082694 3.875129 2.151608 3.396243 4.654179 5.432603 5.753807 6.813593 6.704210 6.648450 5.609936 6.725454 0.000000 4.167248 4.472607 5.025648 5.736485 4.941665 2.654689 6.421128 4.677723 3.410173 2.147835 6.907218 7.166593 3.876621 1.084133 3.409242 2.157475 6.879421 2.384446 6.647661 7.993872 6.762114 7.065676 7.092499 8.220568 4.959173 0.000000 6.222515 6.257417 7.558377 4.850919 5.849640 5.279706 7.146241 4.625269 3.404755 3.871793 8.038560 8.037490 2.145207 3.401942 1.083320 2.157805 6.938428 5.822909 7.635382 8.915723 8.474334 8.500596 7.637766 8.904980 2.483296 4.304272 0.000000 5.917745 6.008152 7.060311 6.066399 6.178747 4.568291 7.663687 5.360802 3.879297 3.385287 8.357003 8.501077 3.391124 2.139789 2.156779 1.084100 7.801866 4.675567 7.976475 9.382203 8.485018 8.661875 8.229385 9.506989 4.295320 2.477746 2.487468 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8777,-1.2001,.2058;.677,-1.4177,1.6364;1.9503,-1.9269,-.4554;.066,2.5227,.0317;1.0374,.4635,-.0888;-.5202,-1.4644,-.6695;2.4261,1.0543,-.1214;-.0824,1.309,-.0024;-1.4278,.6838,-.0087;-1.6332,-.6639,-.3473;3.0892,.8083,-1.4745;3.2762,.6179,1.0719;-2.5411,1.4866,.2783;-2.9232,-1.1915,-.4148;-3.8244,.9654,.2182;-4.0117,-.3744,-.1376;2.2258,2.1185,-.0198;-.6915,-2.4564,-.8265;2.4379,1.1383,-2.2877;4.0162,1.3865,-1.523;3.3327,-.2443,-1.6235;3.5574,-.4364,1.0203;2.7555,.8015,2.0143;4.1974,1.206,1.0702;-2.3765,2.5237,.5421;-3.061,-2.2336,-.6801;-4.6772,1.5938,.445;-5.0125,-.788,-.1888; 0.9466450 0.3923553 0.3184141 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= 432 RedAO= T EigKep= 1.45D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.51D-07 NBFU= 431 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= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.88020767645 -1121.88020767640 0.000000000050 -1121.88020768 2 1.118373073662e+03 -5.290533015748e+03 1.722166775855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 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 4.2347 292.78 0.0746 0.000 62 65 -0.14729 63 64 0.68470 -1121.72458358 2 Singlet-A 4.7894 258.87 0.0186 0.000 60 64 0.59988 61 64 -0.16702 62 64 0.29784 3 Singlet-A 5.0502 245.51 0.1543 0.000 60 64 -0.22829 61 64 0.24052 62 64 0.54651 63 65 0.27367 4 Singlet-A 5.3480 231.83 0.0559 0.000 60 64 0.24957 61 64 0.63470 62 64 -0.12381 5 Singlet-A 5.6733 218.54 0.6795 0.000 62 64 -0.27601 63 65 0.61056 6 Singlet-A 5.9815 207.28 0.0421 0.000 59 64 -0.23856 62 65 -0.39415 63 66 0.46680 63 67 -0.18196 63 69 -0.10349 7 Singlet-A 6.0721 204.19 0.0324 0.000 59 64 0.29537 62 65 0.34359 63 66 0.48182 63 68 -0.13391 8 Singlet-A 6.3053 196.64 0.0907 0.000 59 64 0.44115 62 65 -0.15371 63 66 -0.13517 63 67 -0.42223 63 68 0.20457 9 Singlet-A 6.3313 195.83 0.0388 0.000 59 64 0.33549 60 65 -0.14156 61 65 0.17692 62 65 -0.21687 63 66 0.10597 63 67 0.45197 63 68 0.10119 63 69 -0.12353 63 70 0.13762 63 72 -0.10200 10 Singlet-A 6.3602 194.94 0.0312 0.000 60 65 -0.13091 61 65 0.64991 63 67 -0.15341 PT5968.100S Tue Apr 4 15:32:55 2023 -89.11831 -19.15399 -19.15046 -19.12262 -14.38497 -14.38211 -10.31340 -10.25219 -10.22671 -10.20801 -10.19544 -10.19513 -10.19303 -10.18496 -10.16223 -10.15866 -8.17741 -6.14016 -6.13994 -6.13910 -1.16808 -1.07453 -1.04635 -0.98898 -0.95214 -0.87475 -0.80517 -0.77956 -0.77008 -0.70237 -0.69327 -0.67533 -0.64337 -0.61390 -0.59747 -0.55995 -0.55088 -0.52302 -0.50698 -0.49455 -0.48643 -0.47415 -0.46254 -0.45251 -0.45063 -0.44554 -0.42361 -0.40811 -0.40360 -0.39817 -0.39139 -0.38248 -0.37271 -0.36787 -0.36496 -0.36108 -0.35359 -0.33838 -0.32872 -0.29690 -0.28932 -0.27780 -0.25239 -0.07100 -0.02919 -0.00143 0.00757 0.01336 0.01857 0.02921 0.03080 0.03273 0.03662 0.04099 0.04691 0.05138 0.05832 0.05924 0.06292 0.06529 0.07194 0.07685 0.08402 0.08625 0.08953 0.09543 0.09978 0.10651 0.11324 0.11642 0.12024 0.12427 0.12932 0.13602 0.13759 0.13957 0.14747 0.14950 0.15263 0.16113 0.16418 0.16544 0.16647 0.17039 0.17562 0.17860 0.18796 0.19168 0.19820 0.19916 0.20251 0.20590 0.21076 0.21433 0.21695 0.22010 0.22435 0.22994 0.23176 0.23751 0.24086 0.24467 0.24883 0.25489 0.25659 0.26166 0.26581 0.26868 0.27399 0.27886 0.28056 0.28339 0.29002 0.29199 0.30043 0.30473 0.30636 0.30933 0.31974 0.32442 0.32502 0.33194 0.33444 0.33744 0.34174 0.35466 0.36032 0.36231 0.37790 0.38586 0.39125 0.39653 0.40955 0.41846 0.42530 0.42788 0.44817 0.45111 0.45604 0.46402 0.47127 0.49379 0.50303 0.51720 0.52289 0.54198 0.54389 0.54843 0.55655 0.56791 0.57530 0.58443 0.58881 0.59193 0.61436 0.61692 0.61967 0.62865 0.63751 0.65121 0.66234 0.66571 0.66996 0.67602 0.68739 0.69414 0.69990 0.70596 0.71269 0.72296 0.73089 0.73585 0.74386 0.74912 0.75218 0.76639 0.77733 0.78425 0.79692 0.81095 0.82964 0.83903 0.84880 0.85779 0.86629 0.87361 0.87992 0.89884 0.90265 0.91091 0.92971 0.93448 0.94109 0.96661 0.98154 0.99318 1.00218 1.01368 1.01732 1.02621 1.03971 1.04836 1.06232 1.07124 1.07836 1.10105 1.11325 1.12650 1.13546 1.14459 1.15968 1.16955 1.18196 1.19347 1.19913 1.20576 1.22273 1.22403 1.24815 1.26370 1.28765 1.30421 1.30831 1.33227 1.35931 1.41185 1.41894 1.43278 1.45977 1.46355 1.48244 1.49125 1.49480 1.49846 1.51468 1.52271 1.54383 1.54910 1.55258 1.55688 1.56190 1.57566 1.59045 1.62134 1.62312 1.63172 1.64088 1.64752 1.65887 1.66586 1.68609 1.69785 1.72085 1.73493 1.74045 1.74832 1.75854 1.76631 1.78336 1.79627 1.80509 1.82598 1.85070 1.85686 1.87205 1.87258 1.89265 1.90544 1.91253 1.92525 1.93479 1.95605 1.95714 1.96773 1.97572 2.00166 2.02290 2.03571 2.04550 2.05808 2.07751 2.10563 2.11456 2.14658 2.18473 2.20255 2.21740 2.23875 2.23902 2.26807 2.28947 2.31409 2.35882 2.36630 2.39396 2.40090 2.42239 2.43299 2.47137 2.47703 2.48541 2.50625 2.51794 2.53230 2.53547 2.56232 2.57709 2.58655 2.59835 2.62176 2.63990 2.66714 2.66845 2.69119 2.70220 2.71544 2.72369 2.73051 2.73392 2.75674 2.75998 2.76543 2.77456 2.79477 2.80083 2.81096 2.81931 2.82768 2.83341 2.84645 2.86033 2.86725 2.87871 2.88696 2.90069 2.91134 2.92853 2.94144 2.95161 2.96198 2.97031 2.97860 3.00235 3.01398 3.07762 3.12959 3.17370 3.18171 3.21189 3.21441 3.32635 3.33710 3.37581 3.39787 3.41096 3.43773 3.46594 3.52808 3.55542 3.58345 3.60358 3.62987 3.66639 3.77972 3.79412 3.84422 3.84894 3.86305 3.91059 3.93096 3.94994 4.02750 4.06397 4.07661 4.16358 4.30149 4.31028 4.35826 4.47110 4.83143 4.87000 4.94406 5.02139 5.05893 5.07007 5.08479 5.11340 5.16774 5.25741 5.30373 5.76442 8.16692 17.36010 17.41121 17.49445 23.58589 23.82265 23.85331 23.92296 23.94676 23.97751 24.00446 24.03696 24.08653 24.17889 35.49484 35.55432 49.86267 49.90578 50.02851 189.27162 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.589023 -0.162496 -0.262909 -0.367630 -0.101667 -0.417608 -0.319839 -0.198123 1.999203 -0.978822 -0.454557 -0.418054 -0.618839 -0.187475 -0.157095 -0.253237 0.206224 0.396845 0.159308 0.164833 0.174168 0.184411 0.176657 0.171180 0.173291 0.161638 0.167665 0.173904 -0.00000 -3.8815 -1.5010 -2.1219 4.6714 -80.4527 -105.2864 -108.5527 12.2839 0.7317 6.2043 17.6446 -7.1891 -10.4554 12.2839 0.7317 6.2043 -40.5579 -48.7873 -5.9344 -25.7442 19.8785 4.8531 10.6671 6.4795 -8.1420 -10.7373 -2841.1397 -1152.2571 -449.0645 67.9093 0.7250 39.9233 33.2323 -3.7245 11.6628 -683.0545 -656.4703 -268.1634 22.0779 6.0698 9.6718 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2023-04-04T00:00:00.000 0 Electronic spectrum bentazon CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1121.8802077 RMSD=3.594e-10 PG=C01 [X(C10H12N2O3S1)] 0 -0.9145009305 -1.1909904521 -0.2196113051 0 -0.7101435864 -1.3733806794 -1.6545757965 0 -1.9968132192 -1.9239961713 0.4184956649 0 -0.0671372975 2.5179038395 0.0540010182 0 -1.0590637704 0.4659356508 0.1174578989 0 0.4771590568 -1.4916616861 0.6538353886 0 -2.4421190828 1.0694516447 0.1601245787 0 0.0692568468 1.3023065393 0.057276684 0 1.4084210719 0.6638846419 0.0524473681 0 1.5992446696 -0.694134097 0.3567091315 0 -3.1130595921 0.7951072005 1.5038799296 0 -3.291567224 0.6724880569 -1.0473304799 0 2.530723461 1.4627406745 -0.2094078078 0 2.883795676 -1.2359998905 0.4153952928 0 3.8085774194 0.9274816389 -0.158000366 0 3.9813219752 -0.4228414589 0.1636294724 0 -2.2309272657 2.1338885676 0.0868908712 0 0.6381039699 -2.4889968248 0.7857044193 0 -2.4618089804 1.0974073926 2.3277883316 0 -4.0344792967 1.3809963206 1.5638365723 0 -3.367383114 -0.2585276838 1.6245650961 0 -3.5832570995 -0.3799358231 -1.0241664868 0 -2.7653238712 0.8752973852 -1.9827123599 0 -4.2069435487 1.269406012 -1.0339160382 0 2.3773859594 2.507870149 -0.446933009 0 3.0102424336 -2.2859299966 0.6541451232 0 4.6683571942 1.5531299027 -0.3651844348 0 4.9777790425 -0.8475559918 0.2079310874 Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9145,-1.191,-.2196;-.7101,-1.3734,-1.6546;-1.9968,-1.924,.4185;-.0671,2.5179,.054;-1.0591,.4659,.1175;.4772,-1.4917,.6538;-2.4421,1.0695,.1601;.0693,1.3023,.0573;1.4084,.6639,.0524;1.5992,-.6941,.3567;-3.1131,.7951,1.5039;-3.2916,.6725,-1.0473;2.5307,1.4627,-.2094;2.8838,-1.236,.4154;3.8086,.9275,-.158;3.9813,-.4228,.1636;-2.2309,2.1339,.0869;.6381,-2.489,.7857;-2.4618,1.0974,2.3278;-4.0345,1.381,1.5638;-3.3674,-.2585,1.6246;-3.5833,-.3799,-1.0242;-2.7653,.8753,-1.9827;-4.2069,1.2694,-1.0339;2.3774,2.5079,-.4469;3.0102,-2.2859,.6541;4.6684,1.5531,-.3652;4.9778,-.8476,.2079; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/octanol/ #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 bentazon CONF1 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 836 A 740 A 740 1074 836 63 63 1328.1417749812 28 28 28 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 -0.0318614007 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.460873 0.000000 1.454606 2.501264 0.000000 3.814287 4.298231 4.856643 0.000000 1.697032 2.577777 2.584912 2.280026 0.000000 1.670338 2.598546 2.522466 4.090559 2.545559 0.000000 2.754526 3.501472 3.037397 2.783849 1.509601 3.914746 0.000000 2.694620 3.270658 3.848136 1.223230 1.405790 2.885918 2.524244 0.000000 2.985053 3.398925 4.292638 2.369528 2.476266 2.423901 3.873337 1.483566 0.000000 2.626391 3.136864 3.801054 3.631205 2.910259 1.408336 4.413785 2.533041 1.404708 0.000000 3.427633 4.522409 3.133303 3.787852 2.499884 4.340686 1.526795 3.532287 4.750543 5.073426 0.000000 3.131791 3.349339 3.250656 3.874976 2.526552 4.666991 1.528754 3.593323 4.826953 5.268683 2.560386 0.000000 4.348789 4.542611 5.688834 2.816316 3.739924 3.700109 5.002039 2.481064 1.402249 2.416661 5.935771 5.935123 0.000000 3.851275 4.149705 4.928863 4.788570 4.304822 2.431896 5.809100 3.806951 2.432699 1.395397 6.424365 6.626990 2.792533 0.000000 5.176793 5.287017 6.493522 4.194705 4.897227 4.196389 6.260397 3.764221 2.423741 2.788497 7.119581 7.160166 1.386382 2.421705 0.000000 4.970514 5.120473 6.168997 5.005000 5.118354 3.696192 6.594509 4.276880 2.795202 2.405238 7.321880 7.453931 2.408072 1.388948 1.398806 0.000000 3.589114 4.200765 4.078137 2.197848 2.038692 4.560677 1.087654 2.446069 3.925169 4.768724 2.139708 2.132395 4.817837 6.133878 6.163684 6.718244 0.000000 2.259660 3.002888 2.719716 5.108993 3.472543 1.018808 4.747808 3.902329 3.327419 2.080712 5.037097 5.366313 4.493160 2.598127 4.755503 3.979081 5.485504 0.000000 3.757682 5.003234 3.604233 3.594770 2.692956 4.259452 2.167933 3.406391 4.510410 4.856638 1.092858 3.501497 5.612149 6.138202 6.747278 6.964817 2.479762 4.984955 0.000000 4.419284 5.384791 4.048069 4.394538 3.432557 5.425417 2.145479 4.372249 5.694182 6.123901 1.093561 2.805726 6.800953 7.485327 8.042632 8.334715 2.449697 6.116811 1.771253 0.000000 3.207352 4.365385 2.471204 4.589866 2.850361 4.152522 2.182711 4.086941 5.111820 5.144376 1.090592 2.830471 6.412011 6.441644 7.488562 7.494318 3.062618 4.660752 1.775710 1.771086 0.000000 2.902995 3.104695 2.642385 4.682202 2.896611 4.531954 2.192137 4.164171 5.212054 5.372510 2.827159 1.092344 6.437394 6.680416 7.556375 7.657386 3.063096 5.054074 3.830899 3.162632 2.660286 0.000000 3.286886 3.063983 3.767287 3.758533 2.736716 4.802872 2.175754 3.518343 4.648303 5.194754 3.504808 1.092247 5.615854 6.490073 6.822644 7.197859 2.480502 5.528646 4.326878 3.800592 3.828901 1.778605 0.000000 4.190086 4.426867 4.146323 4.458734 3.446792 5.693226 2.140168 4.413352 5.751449 6.284994 2.803917 1.092888 6.790681 7.658730 8.070484 8.446627 2.430675 6.396178 3.791587 2.605862 3.179145 1.763351 1.770255 0.000000 4.956790 5.104444 6.286814 2.495342 4.036982 4.562763 5.066083 2.652371 2.142092 3.391781 6.073238 5.988834 1.082694 3.875129 2.151608 3.396243 4.654179 5.432603 5.753807 6.813593 6.704210 6.648450 5.609936 6.725454 0.000000 4.167248 4.472607 5.025648 5.736485 4.941665 2.654689 6.421128 4.677723 3.410173 2.147835 6.907218 7.166593 3.876621 1.084133 3.409242 2.157475 6.879421 2.384446 6.647661 7.993872 6.762114 7.065676 7.092499 8.220568 4.959173 0.000000 6.222515 6.257417 7.558377 4.850919 5.849640 5.279706 7.146241 4.625269 3.404755 3.871793 8.038560 8.037490 2.145207 3.401942 1.083320 2.157805 6.938428 5.822909 7.635382 8.915723 8.474334 8.500596 7.637766 8.904980 2.483296 4.304272 0.000000 5.917745 6.008152 7.060311 6.066399 6.178747 4.568291 7.663687 5.360802 3.879297 3.385287 8.357003 8.501077 3.391124 2.139789 2.156779 1.084100 7.801866 4.675567 7.976475 9.382203 8.485018 8.661875 8.229385 9.506989 4.295320 2.477746 2.487468 0.000000 C10H12N2O3S 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 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8777,-1.2001,.2058;.677,-1.4177,1.6364;1.9503,-1.9269,-.4554;.066,2.5227,.0317;1.0374,.4635,-.0888;-.5202,-1.4644,-.6695;2.4261,1.0543,-.1214;-.0824,1.309,-.0024;-1.4278,.6838,-.0087;-1.6332,-.6639,-.3473;3.0892,.8083,-1.4745;3.2762,.6179,1.0719;-2.5411,1.4866,.2783;-2.9232,-1.1915,-.4148;-3.8244,.9654,.2182;-4.0117,-.3744,-.1376;2.2258,2.1185,-.0198;-.6915,-2.4564,-.8265;2.4379,1.1383,-2.2877;4.0162,1.3865,-1.523;3.3327,-.2443,-1.6235;3.5574,-.4364,1.0203;2.7555,.8015,2.0143;4.1974,1.206,1.0702;-2.3765,2.5237,.5421;-3.061,-2.2336,-.6801;-4.6772,1.5938,.445;-5.0125,-.788,-.1888; 0.9466450 0.3923553 0.3184141 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= 740 RedAO= T EigKep= 1.03D-06 NBF= 740 NBsUse= 738 1.00D-06 EigRej= 8.93D-07 NBFU= 738 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= 832 832 832 832 832 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.88369007896 -1121.98157716926 -0.097887090299 -1121.97762695744 0.003950211825 -1121.98431652786 -0.006689570425 -1121.98449009768 -0.000173569815 -1121.98450737940 -0.000017281722 -1121.98451052289 -0.000003143492 -1121.98451073784 -0.000000214946 -1121.98451076236 -0.000000024523 -1121.98451076401 -0.000000001646 -1121.98451076419 -0.000000000182 -1121.98451076428 -0.000000000088 -1121.98451076428 -0.000000000001 -1121.98451076 13 1.117993365199e+03 -5.290958911171e+03 1.722868076653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323208675 LenY= 11322508943 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. PT6651S Tue Apr 4 15:46:48 2023 -89.09583 -19.15102 -19.14722 -19.12047 -14.38188 -14.37867 -10.30920 -10.24950 -10.22427 -10.20559 -10.19363 -10.19312 -10.19094 -10.18307 -10.16034 -10.15718 -8.14859 -6.11261 -6.11172 -6.11012 -1.15228 -1.06950 -1.03452 -0.98214 -0.94652 -0.87147 -0.80239 -0.77613 -0.76684 -0.69647 -0.69117 -0.67154 -0.63989 -0.61056 -0.59194 -0.55705 -0.54551 -0.51834 -0.50194 -0.49072 -0.48390 -0.47138 -0.46017 -0.44996 -0.44892 -0.44372 -0.42221 -0.40652 -0.40185 -0.39686 -0.38987 -0.38099 -0.37102 -0.36677 -0.36365 -0.35999 -0.35281 -0.33738 -0.32795 -0.29516 -0.28807 -0.27689 -0.25142 -0.06985 -0.02877 -0.00121 0.00842 0.01315 0.01857 0.02816 0.02985 0.03248 0.03586 0.04219 0.04712 0.05280 0.05713 0.06088 0.06255 0.06415 0.07060 0.07656 0.08313 0.08533 0.08929 0.09312 0.09816 0.10450 0.11115 0.11448 0.12012 0.12231 0.12745 0.13445 0.13474 0.13732 0.14474 0.14670 0.15085 0.15769 0.16109 0.16182 0.16314 0.16797 0.17258 0.17466 0.18335 0.18685 0.19065 0.19494 0.19741 0.19955 0.20540 0.20793 0.21164 0.21553 0.22000 0.22523 0.22660 0.23365 0.23612 0.24088 0.24198 0.24564 0.25060 0.25667 0.25764 0.26007 0.26764 0.27036 0.27327 0.27563 0.28237 0.28774 0.28871 0.29031 0.29686 0.30532 0.31046 0.31138 0.31401 0.31679 0.31869 0.32939 0.33593 0.33906 0.34289 0.34470 0.35264 0.35730 0.36167 0.36731 0.37096 0.37345 0.38001 0.38595 0.39092 0.39740 0.40671 0.41182 0.41580 0.41708 0.43144 0.44236 0.44460 0.45004 0.45153 0.45430 0.46263 0.46831 0.47357 0.47923 0.48551 0.49335 0.49814 0.50258 0.50354 0.51663 0.52122 0.53421 0.53534 0.54547 0.55185 0.55578 0.55669 0.55913 0.56530 0.56803 0.57826 0.58161 0.58280 0.59349 0.59643 0.59840 0.60473 0.60871 0.61445 0.61877 0.62474 0.62957 0.63643 0.64665 0.64744 0.65170 0.65907 0.66870 0.67424 0.68234 0.68554 0.68970 0.69282 0.70028 0.70700 0.71447 0.72189 0.72525 0.72969 0.73778 0.73956 0.75613 0.75862 0.76173 0.76630 0.77456 0.78413 0.79682 0.80199 0.81534 0.81943 0.83308 0.83658 0.84448 0.84902 0.85495 0.85697 0.87320 0.87375 0.87970 0.88762 0.89231 0.89683 0.90807 0.92305 0.93471 0.94390 0.95061 0.95855 0.96450 0.97604 0.97950 0.98802 0.99493 1.00120 1.00395 1.01727 1.02662 1.03083 1.04398 1.06026 1.06518 1.06592 1.07394 1.07675 1.08533 1.09386 1.09994 1.10396 1.11364 1.12332 1.13016 1.13403 1.13453 1.14265 1.14766 1.15225 1.15975 1.17002 1.17239 1.17611 1.18148 1.18510 1.18851 1.19803 1.20277 1.21110 1.22144 1.22294 1.22519 1.23301 1.24318 1.25122 1.25988 1.26419 1.26711 1.28032 1.28300 1.28457 1.29518 1.29741 1.30796 1.31683 1.32215 1.32983 1.33804 1.34709 1.34865 1.35027 1.36020 1.37096 1.37815 1.38063 1.38448 1.39849 1.40463 1.41347 1.42088 1.42570 1.43395 1.43667 1.44084 1.44593 1.45601 1.45899 1.46699 1.47299 1.48553 1.48908 1.49447 1.50497 1.51472 1.52065 1.52441 1.53425 1.53839 1.54333 1.55467 1.56134 1.59616 1.59866 1.60205 1.61030 1.62816 1.63540 1.63810 1.65446 1.66882 1.67559 1.68160 1.69466 1.70892 1.71047 1.74774 1.75425 1.76965 1.77642 1.80960 1.81321 1.84147 1.85727 1.86142 1.87966 1.89704 1.91215 1.92000 1.92670 1.93831 1.94961 1.96569 1.96782 1.98218 2.00060 2.01211 2.02821 2.04139 2.05040 2.05916 2.06107 2.06851 2.07628 2.08558 2.10142 2.10956 2.11638 2.12476 2.12966 2.14948 2.17903 2.18650 2.19874 2.20334 2.20739 2.24962 2.25890 2.27225 2.28167 2.30417 2.30961 2.32142 2.35057 2.36272 2.38587 2.39204 2.39820 2.42110 2.43453 2.45696 2.47974 2.48342 2.50424 2.52025 2.53813 2.55459 2.57903 2.61388 2.62750 2.64125 2.66615 2.67847 2.71047 2.72486 2.73200 2.75437 2.76317 2.77377 2.78002 2.78312 2.81605 2.82942 2.83638 2.84534 2.85414 2.85795 2.87135 2.87787 2.88213 2.89573 2.90118 2.91002 2.92225 2.92895 2.94994 2.95933 2.97108 2.98008 2.99209 3.00660 3.01678 3.03400 3.04631 3.06250 3.07550 3.07827 3.08908 3.10163 3.11133 3.14143 3.15165 3.16577 3.17080 3.18308 3.19168 3.21162 3.22397 3.22839 3.24784 3.25614 3.25995 3.27144 3.28573 3.28724 3.31041 3.31853 3.33849 3.33965 3.34877 3.36242 3.37418 3.39588 3.40896 3.42100 3.43013 3.45213 3.47233 3.48528 3.49559 3.51251 3.52551 3.52852 3.53471 3.54449 3.54980 3.55551 3.56516 3.57304 3.58710 3.61549 3.61786 3.62419 3.64129 3.66386 3.66547 3.67483 3.67839 3.69641 3.70343 3.71082 3.71910 3.73604 3.74216 3.75521 3.76582 3.77203 3.79072 3.79348 3.81047 3.81337 3.82797 3.86505 3.86850 3.90897 3.92547 3.93450 3.94469 3.98424 4.00453 4.00898 4.02430 4.03111 4.04862 4.05772 4.10687 4.12182 4.14675 4.16405 4.17297 4.19855 4.20841 4.22473 4.22877 4.25692 4.26416 4.27962 4.28389 4.29832 4.31094 4.32507 4.34257 4.34528 4.35556 4.35742 4.37685 4.37972 4.38707 4.41060 4.42351 4.43618 4.44477 4.47021 4.48947 4.50877 4.51433 4.51815 4.53805 4.55589 4.57013 4.57277 4.57956 4.58468 4.60131 4.62381 4.63378 4.64914 4.69477 4.71750 4.72560 4.74783 4.76933 4.77532 4.79014 4.80242 4.81594 4.82943 4.85045 4.85964 4.90413 4.93631 4.94964 4.98673 4.99670 5.01179 5.02715 5.03937 5.04746 5.06917 5.08736 5.11389 5.13283 5.15161 5.16675 5.19563 5.22785 5.24181 5.26837 5.31245 5.32327 5.34718 5.37101 5.39281 5.43809 5.45386 5.48991 5.51348 5.52692 5.56837 5.57327 5.60272 5.65255 5.66076 5.74088 5.74605 5.77240 5.79095 5.80316 5.82219 5.82855 5.84284 5.85565 5.88833 5.91354 5.94792 5.96305 5.98808 6.02402 6.11573 6.16935 6.25016 6.29264 6.33711 6.51342 6.57933 6.67922 6.81189 6.86966 7.07542 7.10621 7.12811 7.16115 7.16679 7.18285 7.25937 7.28006 7.28686 7.30152 7.31675 7.33847 7.36208 7.36497 7.37923 7.42709 7.43927 7.47880 7.49742 7.51215 7.52295 7.59041 7.59676 7.64334 7.67239 7.70342 7.72843 7.75264 7.84975 7.89718 7.94017 7.95133 7.96466 7.98504 8.00274 8.02279 8.04907 8.08581 8.12817 8.16303 8.27968 8.29872 8.36526 8.37401 8.41630 8.48667 8.49430 8.50956 8.72936 9.14394 9.38144 10.32655 10.41139 10.45442 10.57250 10.63521 10.73134 10.96612 11.06597 11.15813 11.22921 14.33171 14.34045 14.37085 14.38365 14.40382 14.44040 14.46078 14.47776 14.49033 14.51470 14.65722 14.66947 14.77050 14.83834 15.08427 17.86625 18.02158 18.12608 24.08131 24.27865 24.40637 24.51633 24.94076 24.98380 25.09781 25.36655 25.41543 25.78577 35.93747 35.96914 50.05213 50.19420 50.45803 190.25686 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 1.164314 -0.743176 -0.500041 -0.870171 -0.403310 -0.988806 -0.193680 0.764411 0.483562 0.754526 -0.350057 -0.288698 -0.261251 -0.318437 -0.393180 0.015758 0.182505 0.293154 0.153663 0.166715 0.180332 0.180827 0.156074 0.166606 0.173921 0.157142 0.158874 0.158421 -0.00000 -3.7575 -1.5721 -2.1210 4.5923 -80.4800 -104.9247 -107.5188 11.9124 0.6451 6.0902 17.1612 -7.2835 -9.8776 11.9124 0.6451 6.0902 -37.9230 -49.7053 -5.2328 -24.3118 18.0601 4.3979 10.7699 5.5208 -8.0353 -10.2732 -2851.5264 -1148.3547 -445.5727 62.6948 -0.2427 37.0508 32.3728 -2.9942 10.5880 -682.4126 -654.7372 -266.1999 21.7711 5.5842 8.8852 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2023-04-04T00:00:00.000 0 Single Point bentazon CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1121.9845108 RMSD=1.708e-09 Dipole=1.4687964,-0.6545027,0.8237377 Quadrupole=12.5797989,-5.0048514,-7.5749475,-9.0248165,0.282267,-4.50842 PG=C01 [X(C10H12N2O3S1)] 0 -0.9145009305 -1.1909904521 -0.2196113051 0 -0.7101435864 -1.3733806794 -1.6545757965 0 -1.9968132192 -1.9239961713 0.4184956649 0 -0.0671372975 2.5179038395 0.0540010182 0 -1.0590637704 0.4659356508 0.1174578989 0 0.4771590568 -1.4916616861 0.6538353886 0 -2.4421190828 1.0694516447 0.1601245787 0 0.0692568468 1.3023065393 0.057276684 0 1.4084210719 0.6638846419 0.0524473681 0 1.5992446696 -0.694134097 0.3567091315 0 -3.1130595921 0.7951072005 1.5038799296 0 -3.291567224 0.6724880569 -1.0473304799 0 2.530723461 1.4627406745 -0.2094078078 0 2.883795676 -1.2359998905 0.4153952928 0 3.8085774194 0.9274816389 -0.158000366 0 3.9813219752 -0.4228414589 0.1636294724 0 -2.2309272657 2.1338885676 0.0868908712 0 0.6381039699 -2.4889968248 0.7857044193 0 -2.4618089804 1.0974073926 2.3277883316 0 -4.0344792967 1.3809963206 1.5638365723 0 -3.367383114 -0.2585276838 1.6245650961 0 -3.5832570995 -0.3799358231 -1.0241664868 0 -2.7653238712 0.8752973852 -1.9827123599 0 -4.2069435487 1.269406012 -1.0339160382 0 2.3773859594 2.507870149 -0.446933009 0 3.0102424336 -2.2859299966 0.6541451232 0 4.6683571942 1.5531299027 -0.3651844348 0 4.9777790425 -0.8475559918 0.2079310874