Gaussian 16 GINC-GANDULLAS APULGAR Optimization thifensulfuron_methyl CONF32 octanol EM64L-G16RevC.01 1-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 100 100 644 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C12H13N5O6S2)] C1[X(C12H13N5O6S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 374.2882999999998 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6682,-1.6897,-.1821;-3.6967,2.0463,.2863;-2.2106,-2.7789,.5991;-1.5013,-1.8493,-1.6092;-1.5767,2.8249,-1.3757;-.7765,-1.0009,2.5478;-.455,.8936,-1.5343;3.4518,-.7271,-2.1104;-.1561,-1.3035,.3847;1.3563,-.5359,1.974;3.5068,.175,1.7384;2.3449,-.6587,-.1253;4.5578,.0914,-.3634;-2.6573,-.2702,.1812;-2.4646,1.0072,-.2895;-3.7995,-.3998,1.0023;-4.4562,.786,1.1368;.0731,-.96,1.6881;-1.3863,1.5416,-1.1325;2.4355,-.3376,1.1576;4.5445,.3749,.9309;3.4362,-.4284,-.8361;5.783,.9334,1.5343;-.5976,3.498,-2.1713;2.2945,-1.3235,-2.6996;-4.1204,-1.3173,1.4704;.5964,-1.1557,-.2989;-5.3548,.9721,1.7054;6.4034,1.4179,.7843;5.5487,1.6371,2.3306;6.3658,.1226,1.9776;-.9209,4.5331,-2.2245;.3881,3.4499,-1.7099;-.553,3.0802,-3.1763;2.5595,-1.5112,-3.7363;1.4389,-.6499,-2.6672;2.0444,-2.2699,-2.22;1.5007,-.2774,2.9421; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3369082/Gau-1861.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3369082/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #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 thifensulfuron_methyl CONF32 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.446 1.4456 1.6604 1.7679 1.7116 1.6996 1.3199 1.4299 1.2094 1.2036 1.309 1.4291 1.3672 1.0274 1.3814 1.3677 1.0124 1.322 1.33 1.3255 1.3226 1.3251 1.3234 1.3749 1.4127 1.4694 1.3622 1.0787 1.0795 1.4865 1.0873 1.0882 1.0925 1.0857 1.0894 1.0893 1.0863 1.0894 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.5713 109.4144 106.4909 104.9258 110.8602 104.6321 92.2801 117.4805 119.1429 122.4512 118.2501 118.3859 130.8428 114.1249 114.918 115.0716 114.9295 115.1097 126.6693 119.8779 113.4271 110.366 120.0295 129.5829 111.5472 124.8019 123.6509 112.3788 120.5108 127.1098 123.4595 121.0572 115.4778 124.9943 110.7011 124.3025 115.6806 119.2514 125.0679 124.6625 117.3902 117.9375 119.5551 115.2907 125.1539 111.2692 111.1352 109.2864 109.8456 107.8353 107.3303 105.797 111.2902 111.1525 109.4048 109.427 109.6797 105.543 111.4567 111.5105 109.079 109.0124 110.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 31 -56.3255 134.7937 174.2192 5.3384 57.4454 -111.4354 176.6925 -5.2793 -51.7332 126.2951 60.871 -121.1007 -0.1806 -178.6468 0.2736 -179.977 -0.3491 179.136 -178.2878 -59.5489 63.0203 -1.308 178.4956 -177.8126 63.9021 -59.5788 5.4416 -173.7144 174.308 -4.8479 -175.6538 3.5242 0.199 179.377 175.1047 -4.797 -0.7217 179.3766 -179.3733 0.5219 -0.3905 -179.2265 179.8254 -0.0664 179.187 -0.5959 -0.1772 178.6529 -179.0826 0.7085 178.1868 -3.5363 0.05 178.327 -178.1236 1.9489 0.1529 -179.7746 -2.5887 176.9007 179.2772 -1.2334 -0.2891 179.9816 179.6394 -0.0898 -157.4405 -34.6851 83.5847 23.6432 146.3986 -95.3316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 669 A 644 A 1032 669 2733.9425135415 38 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= 644 RedAO= T EigKep= 1.16D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.61D-07 NBFU= 643 Berny optimization. local minimum Step number 28 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00148 0.00473 0.00629 0.01172 0.01327 0.01407 0.01753 0.01803 0.01889 0.01908 0.02030 0.02139 0.02220 0.02340 0.02395 0.02463 0.02664 0.02735 0.02780 0.03196 0.03974 0.04670 0.05648 0.06644 0.07181 0.07321 0.07604 0.08854 0.10276 0.10295 0.10746 0.10910 0.11291 0.12005 0.14285 0.14715 0.15729 0.15940 0.15999 0.16003 0.16008 0.16021 0.16034 0.16073 0.16110 0.16149 0.16286 0.17042 0.19941 0.21854 0.22600 0.23110 0.23510 0.23712 0.24810 0.24825 0.24973 0.25002 0.25051 0.25155 0.25318 0.25697 0.25780 0.27714 0.29467 0.29782 0.31346 0.33532 0.34158 0.34538 0.34711 0.34860 0.34904 0.34979 0.35007 0.35151 0.35265 0.35326 0.35362 0.36065 0.36165 0.38190 0.40080 0.41351 0.42227 0.43026 0.43493 0.45380 0.45680 0.48015 0.49866 0.50899 0.51218 0.55772 0.56451 0.59892 0.60804 0.60986 0.61437 0.64062 0.65086 0.70914 0.89226 0.93953 0.98017 1.01302 1.05397 -3.69971395e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.75738 2.76019 3.18071 3.38473 3.28499 3.25289 2.52816 2.73913 2.30413 2.29331 2.50098 2.74521 2.60890 1.94854 2.62950 2.60904 1.91728 2.51958 2.53817 2.52208 2.51681 2.52706 2.52432 2.61455 2.68063 2.78406 2.58358 2.04059 2.04290 2.82282 2.05960 2.06165 2.07127 2.05508 2.06164 2.06123 2.05569 2.05893 2.06141 2.08040 1.90431 1.86046 1.81761 1.94031 1.84806 1.60610 2.03258 2.06850 2.14455 2.02196 2.04123 2.28826 1.98164 2.01244 2.00470 2.00447 2.00742 2.21298 2.07774 1.99223 1.91562 2.10915 2.25819 1.94889 2.16237 2.17188 1.96192 2.09382 2.22742 2.16279 2.10501 2.01539 2.16650 1.94668 2.16998 2.02177 2.07377 2.18761 2.17587 2.04842 2.05868 2.08342 2.01349 2.18627 1.93552 1.93262 1.89881 1.92750 1.88833 1.87940 1.83539 1.91981 1.92067 1.93137 1.93166 1.92327 1.82610 1.92572 1.92587 1.92902 1.92388 1.93083 -1.08622 2.47605 2.95781 0.23689 0.91020 -1.81071 3.02617 -0.14019 -0.96364 2.15318 0.99979 -2.16657 -0.00315 -3.12401 0.00505 3.14004 -0.00300 3.13166 -3.14115 -1.06104 1.06113 -0.00065 3.13953 -3.12480 1.08331 -1.05571 0.21998 -2.92227 2.93658 -0.20566 -3.05322 0.08900 0.04122 -3.09974 3.09679 -0.03650 0.00302 -3.13028 -3.13049 0.00219 0.00525 -3.11375 3.12566 -0.00678 -3.13850 0.00464 -0.00707 3.11180 -3.13833 0.00176 3.11849 -0.04613 0.00062 3.11919 -3.11671 0.03394 0.00314 -3.12939 -0.02298 3.11166 -3.13934 -0.00469 -0.00552 -3.13989 3.12696 -0.00741 -2.74908 -0.60289 1.45928 0.41355 2.55974 -1.66127 -0.00001 -0.00001 0.00002 -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 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 -0.00000 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 0.00000 -0.00001 0.00000 -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 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 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0.00003 0.00003 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00040 -0.00041 -0.00043 -0.00041 -0.00042 -0.00044 2.75738 2.76019 3.18072 3.38473 3.28499 3.25289 2.52816 2.73913 2.30413 2.29331 2.50098 2.74521 2.60890 1.94855 2.62950 2.60905 1.91728 2.51957 2.53817 2.52208 2.51681 2.52706 2.52433 2.61455 2.68063 2.78406 2.58358 2.04059 2.04290 2.82282 2.05959 2.06165 2.07127 2.05508 2.06164 2.06123 2.05569 2.05893 2.06141 2.08041 1.90431 1.86046 1.81761 1.94031 1.84806 1.60610 2.03258 2.06850 2.14456 2.02196 2.04123 2.28826 1.98164 2.01243 2.00470 2.00447 2.00741 2.21299 2.07774 1.99223 1.91562 2.10915 2.25819 1.94889 2.16237 2.17188 1.96192 2.09382 2.22742 2.16279 2.10501 2.01539 2.16650 1.94668 2.16998 2.02177 2.07377 2.18761 2.17587 2.04841 2.05870 2.08342 2.01349 2.18628 1.93552 1.93261 1.89881 1.92750 1.88835 1.87938 1.83539 1.91981 1.92067 1.93137 1.93166 1.92327 1.82610 1.92572 1.92587 1.92902 1.92387 1.93083 -1.08617 2.47607 2.95785 0.23691 0.91025 -1.81069 3.02614 -0.14021 -0.96367 2.15317 0.99976 -2.16658 -0.00314 -3.12402 0.00505 3.14004 -0.00301 3.13165 -3.14109 -1.06097 1.06119 -0.00064 3.13955 -3.12481 1.08331 -1.05572 0.21994 -2.92230 2.93658 -0.20566 -3.05322 0.08899 0.04120 -3.09977 3.09678 -0.03652 0.00303 -3.13027 -3.13049 0.00220 0.00525 -3.11376 3.12566 -0.00677 -3.13851 0.00464 -0.00707 3.11181 -3.13832 0.00177 3.11850 -0.04610 0.00062 3.11920 -3.11672 0.03392 0.00315 -3.12939 -0.02295 3.11169 -3.13933 -0.00469 -0.00552 -3.13989 3.12696 -0.00741 -2.74948 -0.60330 1.45885 0.41315 2.55932 -1.66172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000731 0.000108 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.943299e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4591 1.4606 1.6832 1.7911 1.7383 1.7214 1.3378 1.4495 1.2193 1.2136 1.3235 1.4527 1.3806 1.0311 1.3915 1.3806 1.0146 1.3333 1.3431 1.3346 1.3318 1.3373 1.3358 1.3836 1.4185 1.4733 1.3672 1.0798 1.0811 1.4938 1.0899 1.091 1.0961 1.0875 1.091 1.0908 1.0878 1.0895 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.1981 109.1091 106.5966 104.1412 111.1716 105.8861 92.0227 116.458 118.5164 122.8738 115.8495 116.9537 131.1078 113.5395 115.3041 114.8607 114.8477 115.0164 126.7945 119.0458 114.1462 109.7571 120.8453 129.3847 111.6632 123.8948 124.4398 112.4098 119.967 127.622 123.9185 120.6079 115.4735 124.1314 111.5366 124.3307 115.839 118.8182 125.3409 124.668 117.366 117.9539 119.3709 115.3647 125.2643 110.8971 110.731 108.7935 110.4378 108.1934 107.6815 105.1601 109.9971 110.0464 110.6594 110.6759 110.1954 104.6279 110.3358 110.3441 110.5245 110.2299 110.6285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 -62.2357 141.8674 169.4698 13.573 52.1509 -103.7459 173.3868 -8.0322 -55.2127 123.3683 57.2838 -124.1352 -0.1804 -178.9929 0.2895 179.9112 -0.1719 179.4308 -179.9749 -60.7929 60.7981 -0.0375 179.8821 -179.0379 62.0694 -60.488 12.6037 -167.4336 168.2539 -11.7835 -174.9368 5.0992 2.3617 -177.6023 177.4332 -2.0915 0.1728 -179.3519 -179.364 0.1256 0.3009 -178.4045 179.0874 -0.3883 -179.8229 0.2661 -0.4052 178.2932 -179.813 0.1011 178.6763 -2.6429 0.0358 178.7167 -178.5746 1.9445 0.1802 -179.3008 -1.3167 178.285 -179.8707 -0.269 -0.3162 -179.9023 179.1614 -0.4248 -157.5105 -34.5432 83.6107 23.6949 146.6623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0445259882 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6682,-1.6897,-.1821;-3.6967,2.0463,.2863;-2.2107,-2.7789,.5991;-1.5013,-1.8493,-1.6092;-1.5767,2.8249,-1.3757;-.7765,-1.0009,2.5477;-.455,.8936,-1.5343;3.4519,-.7271,-2.1104;-.1561,-1.3035,.3847;1.3563,-.5359,1.974;3.5068,.175,1.7384;2.3449,-.6587,-.1253;4.5578,.0914,-.3634;-2.6573,-.2702,.1812;-2.4646,1.0072,-.2895;-3.7995,-.3998,1.0023;-4.4562,.786,1.1369;.0731,-.96,1.6881;-1.3863,1.5416,-1.1325;2.4355,-.3376,1.1576;4.5445,.3749,.9309;3.4362,-.4284,-.8361;5.783,.9334,1.5343;-.5976,3.498,-2.1713;2.2945,-1.3235,-2.6996;-4.1204,-1.3173,1.4704;.5964,-1.1557,-.2989;-5.3548,.9721,1.7054;6.4034,1.4179,.7842;5.5487,1.6371,2.3306;6.3658,.1226,1.9776;-.9209,4.5331,-2.2245;.3881,3.4499,-1.7099;-.553,3.0802,-3.1763;2.5595,-1.5112,-3.7363;1.4389,-.6499,-2.6672;2.0444,-2.2699,-2.22;1.5007,-.2774,2.9421; 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0.3086083 0.1335918 0.1234622 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= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 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= 644 RedAO= T EigKep= 1.14D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.05D-07 NBFU= 643 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= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 1 -6.10501633e-02 2.42396531e+00 -1.67881249e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003130246 0.006877639 0.003311808 -0.005356591 0.015092653 -0.000272893 -0.005586271 -0.013423989 0.007141767 0.002788678 -0.003805378 -0.016472650 -0.005077962 0.012465187 -0.000328715 -0.011029159 0.000515012 0.014450377 0.015054810 -0.007433079 -0.006390685 0.006765040 -0.000125742 -0.010776033 0.004998611 -0.003512227 -0.004033926 -0.000462844 0.000904925 0.005929006 0.000988069 0.002978396 0.012317690 -0.009176163 -0.003993334 -0.004565502 0.010608363 0.002433385 -0.006734048 -0.003324353 -0.002037461 0.001573432 0.007539615 0.000465532 -0.004938457 -0.002479393 -0.005589274 0.002514739 -0.007629733 -0.002563450 0.005900078 0.005561877 0.000549285 -0.004696787 -0.008582759 -0.006437622 0.007168694 -0.001205954 -0.000842628 0.000279623 0.008122279 0.004152115 0.003803326 -0.001174440 -0.000096032 0.001865519 0.003943351 0.002470351 0.001618579 0.006792974 0.007262300 -0.006295947 -0.009790584 -0.004920871 -0.007168421 0.001183183 -0.001345693 -0.000120166 0.000883117 0.001123468 -0.002375397 -0.000939461 0.000617545 0.000593315 0.000716062 0.000531448 -0.001858617 -0.001166559 0.001033091 0.001499835 0.000817768 -0.002243448 0.000835416 -0.001526877 0.001450414 0.000516467 0.000768318 -0.001871759 0.001881905 -0.000756790 -0.002494097 -0.000757035 0.001728718 0.000287394 -0.001337984 -0.000488817 0.001626632 0.001855205 0.000471508 -0.000359311 0.002102757 -0.000847387 0.000258622 0.001963723 0.016472650 0.005447407 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1987.02602672179 -1987.02602734173 -0.000000619938 -1987.02602733558 0.000000006144 -1987.02602735073 -0.000000015146 -1987.02602735101 -0.000000000283 -1987.02602735096 0.000000000052 -1987.02602735091 0.000000000045 -1987.02602735091 0.000000000003 -1987.02602735123 -0.000000000315 -1987.02602735 9 1.981427695239e+03 -1.013397193951e+04 3.437319533670e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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) PT93098S Fri Apr 1 22:59:11 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.780836 -0.194065 -0.213984 -0.256891 -0.118544 -0.315607 -0.298525 -0.165948 -0.587490 -0.443104 -0.116031 -0.309924 -0.228727 -0.941330 0.344726 0.608054 -0.407994 0.249941 0.017873 0.189983 0.133611 0.280894 -0.582929 -0.190378 -0.243783 0.194811 0.501115 0.221282 0.177332 0.175295 0.195325 0.183611 0.188884 0.188314 0.186350 0.202057 0.184609 0.410351 -0.00000 -89.10263 -88.91298 -19.18909 -19.18596 -19.14572 -19.14524 -19.13485 -19.12732 -14.38285 -14.37474 -14.34058 -14.33044 -14.32794 -10.34756 -10.33450 -10.32733 -10.31940 -10.27806 -10.24915 -10.24445 -10.22871 -10.22685 -10.22287 -10.20819 -10.17119 -8.16296 -7.99862 -6.12619 -6.12520 -6.12408 -5.96139 -5.95743 -5.95504 -1.15433 -1.13244 -1.11988 -1.09563 -1.04633 -1.04566 -1.03941 -0.98070 -0.94982 -0.92501 -0.92439 -0.90056 -0.79729 -0.79234 -0.77051 -0.73801 -0.73500 -0.72193 -0.69857 -0.65935 -0.63911 -0.62683 -0.60458 -0.59377 -0.58919 -0.57585 -0.56139 -0.54839 -0.52957 -0.51630 -0.51384 -0.50372 -0.50248 -0.49234 -0.48442 -0.48042 -0.47199 -0.46580 -0.45614 -0.45208 -0.43555 -0.43350 -0.43032 -0.42408 -0.42015 -0.40386 -0.40159 -0.39950 -0.39398 -0.39039 -0.38021 -0.37447 -0.36960 -0.35799 -0.34876 -0.34214 -0.34037 -0.33381 -0.32303 -0.31454 -0.30824 -0.30500 -0.29926 -0.29396 -0.29138 -0.28312 -0.27515 -0.09491 -0.05968 -0.04375 -0.01198 -0.00802 -0.00438 0.00489 0.00862 0.01609 0.01790 0.02488 0.02779 0.02867 0.03111 0.03554 0.04111 0.04249 0.04361 0.04582 0.05173 0.05518 0.05798 0.06297 0.06327 0.07170 0.07262 0.07791 0.07980 0.08260 0.08797 0.08829 0.08934 0.09326 0.09586 0.10076 0.10241 0.10504 0.10794 0.11099 0.11215 0.11613 0.12421 0.12497 0.13041 0.13302 0.13636 0.13760 0.14204 0.14359 0.14645 0.14929 0.15673 0.15833 0.16388 0.16429 0.16530 0.16690 0.17037 0.17401 0.18059 0.18267 0.18643 0.19072 0.19305 0.19557 0.19874 0.19963 0.20386 0.20705 0.20789 0.20958 0.21255 0.21495 0.22087 0.22099 0.22320 0.22671 0.22950 0.23344 0.23758 0.23939 0.24258 0.24512 0.24892 0.25385 0.25555 0.25739 0.26166 0.26276 0.26468 0.26805 0.27144 0.27470 0.28103 0.28359 0.28569 0.28747 0.29236 0.29434 0.29627 0.29935 0.30557 0.30693 0.31288 0.31453 0.31619 0.31799 0.32345 0.32732 0.32897 0.33440 0.33808 0.34106 0.34743 0.34862 0.35153 0.35218 0.35603 0.36085 0.36707 0.36938 0.37460 0.37894 0.38111 0.38656 0.38753 0.39276 0.39665 0.40182 0.40721 0.40871 0.41216 0.42164 0.42313 0.42662 0.43522 0.43863 0.44197 0.44788 0.45199 0.45415 0.45857 0.46269 0.46837 0.47343 0.48387 0.49051 0.49967 0.50347 0.51259 0.51881 0.52668 0.52942 0.53437 0.53642 0.55614 0.55756 0.56202 0.57152 0.57372 0.58038 0.58247 0.59497 0.59985 0.60530 0.61517 0.62405 0.63142 0.63901 0.64927 0.64986 0.65371 0.66106 0.66989 0.67673 0.68190 0.69140 0.69253 0.69557 0.70747 0.71893 0.72674 0.72979 0.73631 0.73836 0.74440 0.74534 0.75380 0.75678 0.76055 0.76760 0.77627 0.78567 0.79303 0.79995 0.80160 0.81698 0.81945 0.83149 0.83557 0.84419 0.85171 0.85971 0.86527 0.88179 0.88489 0.89155 0.89718 0.90546 0.91251 0.92127 0.92986 0.93510 0.93774 0.94812 0.95061 0.95422 0.95692 0.96226 0.97305 0.98273 0.98939 0.99958 1.00203 1.01079 1.01609 1.01974 1.02184 1.03281 1.03828 1.05232 1.05766 1.06461 1.06678 1.06803 1.07898 1.08327 1.08845 1.09362 1.10229 1.10676 1.12247 1.13366 1.14281 1.15404 1.16700 1.17133 1.17677 1.17913 1.18280 1.19474 1.20214 1.21465 1.22122 1.22715 1.23656 1.24047 1.24959 1.26061 1.26911 1.27741 1.28272 1.30164 1.31543 1.31841 1.33139 1.33640 1.34694 1.35718 1.36011 1.36210 1.37004 1.38329 1.39128 1.39759 1.41895 1.42740 1.43758 1.44882 1.46070 1.46317 1.47466 1.48474 1.49932 1.53239 1.53527 1.53681 1.54036 1.55153 1.55435 1.56864 1.57472 1.58476 1.59722 1.60647 1.61510 1.62830 1.63748 1.64305 1.65051 1.65738 1.66570 1.67018 1.67374 1.68402 1.68580 1.70216 1.70998 1.71598 1.72316 1.73065 1.73884 1.75053 1.75456 1.76162 1.77854 1.78103 1.78935 1.79374 1.79717 1.81364 1.81865 1.82642 1.84589 1.85006 1.85829 1.87008 1.89199 1.91154 1.91622 1.92534 1.92915 1.94042 1.95374 1.96850 1.97682 1.98577 2.01122 2.02774 2.03823 2.05198 2.06107 2.06566 2.07161 2.08440 2.10114 2.11328 2.12115 2.12544 2.12862 2.14517 2.15036 2.15854 2.17412 2.18582 2.19764 2.21059 2.22571 2.24860 2.26073 2.27994 2.30407 2.34037 2.35306 2.38393 2.40351 2.41679 2.43120 2.43670 2.45247 2.46068 2.46394 2.49765 2.51132 2.51714 2.52263 2.52762 2.53505 2.53906 2.54666 2.55151 2.56004 2.57011 2.57925 2.59348 2.59756 2.60628 2.61348 2.64313 2.66302 2.67023 2.69190 2.70601 2.71569 2.71721 2.73922 2.75662 2.76083 2.76698 2.77172 2.78052 2.80223 2.80771 2.81973 2.82210 2.82499 2.82910 2.84429 2.85138 2.85916 2.86374 2.87454 2.88703 2.89913 2.90842 2.91324 2.91785 2.92740 2.93389 2.94508 2.95342 2.95927 2.97789 2.99539 3.01066 3.02456 3.02886 3.03795 3.03981 3.04798 3.06365 3.08818 3.11463 3.12079 3.14494 3.15864 3.18817 3.20790 3.21108 3.22991 3.23211 3.25848 3.31018 3.33404 3.34056 3.35879 3.36742 3.39102 3.40615 3.43419 3.47169 3.50134 3.53946 3.54709 3.56428 3.59752 3.59971 3.63006 3.65728 3.68230 3.70254 3.73790 3.78279 3.79180 3.80045 3.81647 3.84545 3.86390 3.89128 3.92082 3.92892 3.94355 3.96673 3.98116 3.99893 4.01555 4.05846 4.07373 4.10569 4.11061 4.13967 4.36508 4.40785 4.41357 4.45727 4.52184 4.67535 4.75782 4.93786 4.98492 5.00527 5.01414 5.03868 5.06927 5.08406 5.08880 5.09832 5.11136 5.16251 5.20765 5.28377 5.29584 5.31466 5.32817 5.35044 5.38710 5.65466 5.79819 5.83465 5.92277 7.98709 8.20078 17.26735 17.36919 17.42911 17.45118 17.52555 17.57726 23.57280 23.79728 23.80150 23.83980 23.85945 23.86823 23.88881 23.91835 23.93130 23.97638 24.02157 24.13051 35.51729 35.57223 35.63298 35.70418 35.71201 49.88386 49.89586 49.92455 49.95190 50.01504 50.03806 189.15724 189.31474 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.688213 -0.233729 -0.218761 -0.260689 -0.117609 -0.312543 -0.285790 -0.176000 -0.484192 -0.434402 -0.104292 -0.270879 -0.214614 -0.859493 0.495697 0.622502 -0.343658 0.207147 -0.235572 0.159081 0.120754 0.238647 -0.570680 -0.179256 -0.233644 0.199159 0.467898 0.226482 0.178860 0.176486 0.197047 0.185878 0.190929 0.190674 0.188243 0.205045 0.186949 0.410115 -0.00000 -7.73006008e-02 2.70405108e+00 -1.42357186e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1965 6.8730 -3.6184 7.7698 -139.3587 -159.4108 -161.0079 14.7575 -1.5814 0.0645 13.9004 -6.1517 -7.7487 14.7575 -1.5814 0.0645 130.1819 122.0638 19.8537 -32.2011 -12.4835 -108.1112 -30.1913 20.7691 5.2284 14.4833 -7230.5846 -2366.5591 -1755.6190 54.5355 94.3021 110.0030 31.0631 -85.3319 20.6103 -1823.9390 -1590.3566 -751.8033 -47.1154 -1.0184 40.9755 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1987.0260274 1.513E-9 6.261E-6 9.5121956,-3.9554326,-5.556763,-10.912407,3.7844049,-0.5625833 C01[X(C12H13N5O6S2)] 0.2079097 3.049662 0.0275621 -0.000017759 -0.000021817 -0.000015441 0.000000280 0.000004195 -0.000003351 0.000001333 0.000015134 0.000003685 -0.000000812 0.000004438 0.000016111 -0.000005481 -0.000007022 -0.000005437 0.000000951 0.000002879 -0.000002687 0.000003602 -0.000005872 -0.000000388 0.000001141 0.000001078 0.000005781 0.000009936 0.000003827 0.000009232 -0.000005088 -0.000005581 0.000002598 -0.000003976 0.000006798 0.000014025 -0.000006061 0.000004042 0.000007957 0.000013350 -0.000006010 -0.000003475 -0.000007626 0.000003024 -0.000005715 0.000005239 -0.000002935 0.000001413 0.000002771 0.000005201 0.000003426 0.000000658 0.000006637 -0.000005005 0.000000870 0.000008909 0.000013717 -0.000000615 0.000003865 -0.000004367 0.000009505 -0.000010733 -0.000007715 -0.000005595 0.000004157 -0.000001066 -0.000001152 0.000002672 -0.000006419 0.000000560 -0.000001272 0.000002997 0.000006050 -0.000001676 -0.000004250 0.000001380 -0.000017254 0.000005351 -0.000000627 0.000002337 -0.000000587 0.000001703 0.000005076 -0.000004205 -0.000000981 0.000003183 -0.000001496 -0.000000615 0.000000044 -0.000002070 -0.000001514 0.000001752 -0.000001318 0.000001296 0.000001771 -0.000000435 0.000002259 -0.000003106 -0.000006834 0.000000928 -0.000002880 -0.000006758 0.000000655 -0.000004448 -0.000006258 0.000001030 -0.000008167 0.000003358 -0.000001865 -0.000001154 0.000003660 -0.000003533 -0.000001870 0.000001644 -0.000002198 0.000010778 0.000000324 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7029,-1.7717,-.1498;-3.6954,2.0432,.2601;-2.2899,-2.8504,.6382;-1.4943,-1.9678,-1.5821;-1.3877,2.8026,-1.2614;-.7902,-.9782,2.6098;-.3479,.8072,-1.4086;3.3527,-.6904,-2.1787;-.167,-1.4267,.4461;1.3307,-.4753,1.9777;3.4878,.2692,1.6931;2.2924,-.6258,-.1474;4.5067,.1609,-.4484;-2.6907,-.3114,.166;-2.4289,.976,-.268;-3.891,-.4397,.911;-4.5386,.758,1.035;.0532,-.9676,1.7293;-1.2801,1.4885,-1.0348;2.4067,-.2767,1.1357;4.5177,.4659,.8536;3.3697,-.3822,-.8917;5.7711,1.0412,1.4275;-.3044,3.4216,-1.9991;2.15,-1.2878,-2.733;-4.241,-1.3697,1.3336;.549,-1.2006,-.2606;-5.4689,.9551,1.5492;6.3707,1.5177,.652;5.5411,1.7525,2.2221;6.3627,.2302,1.8675;-.5763,4.4718,-2.0761;.6329,3.3058,-1.4529;-.2213,2.9717,-2.9893;2.3868,-1.4606,-3.7805;1.3088,-.6016,-2.6396;1.9319,-2.2333,-2.2346;1.4721,-.1818,2.9386; Gaussian 16 GINC-GANDULLAS APULGAR Optimization thifensulfuron_methyl CONF32 octanol EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7029,-1.7717,-.1498;-3.6954,2.0432,.2601;-2.2899,-2.8504,.6382;-1.4943,-1.9678,-1.5821;-1.3877,2.8026,-1.2614;-.7902,-.9782,2.6098;-.3479,.8072,-1.4086;3.3527,-.6904,-2.1787;-.167,-1.4267,.4461;1.3307,-.4753,1.9777;3.4878,.2692,1.6931;2.2924,-.6258,-.1474;4.5067,.1609,-.4484;-2.6907,-.3114,.166;-2.4289,.976,-.268;-3.891,-.4397,.911;-4.5386,.758,1.035;.0532,-.9676,1.7293;-1.2801,1.4885,-1.0348;2.4067,-.2767,1.1357;4.5177,.4659,.8536;3.3697,-.3822,-.8917;5.7711,1.0412,1.4275;-.3044,3.4216,-1.9991;2.15,-1.2878,-2.733;-4.241,-1.3697,1.3336;.549,-1.2006,-.2606;-5.4689,.9551,1.5492;6.3707,1.5177,.652;5.5411,1.7525,2.2221;6.3627,.2302,1.8675;-.5763,4.4718,-2.0761;.6329,3.3058,-1.4529;-.2213,2.9717,-2.9893;2.3868,-1.4606,-3.7805;1.3088,-.6016,-2.6396;1.9319,-2.2333,-2.2346;1.4721,-.1818,2.9386; Optimization thifensulfuron_methyl CONF32 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/thifensulfuron_methyl/octanol/CONF32/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4591 1.4606 1.6832 1.7911 1.7383 1.7214 1.3378 1.4495 1.2193 1.2136 1.3235 1.4527 1.3806 1.0311 1.3915 1.3806 1.0146 1.3333 1.3431 1.3346 1.3318 1.3373 1.3358 1.3836 1.4185 1.4733 1.3672 1.0798 1.0811 1.4938 1.0899 1.091 1.0961 1.0875 1.091 1.0908 1.0878 1.0895 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.1981 109.1091 106.5966 104.1412 111.1716 105.8861 92.0227 116.458 118.5164 122.8738 115.8495 116.9537 131.1078 113.5395 115.3041 114.8607 114.8477 115.0164 126.7945 119.0458 114.1462 109.7571 120.8453 129.3847 111.6632 123.8948 124.4398 112.4098 119.967 127.622 123.9185 120.6079 115.4735 124.1314 111.5366 124.3307 115.839 118.8182 125.3409 124.668 117.366 117.9539 119.3709 115.3647 125.2643 110.8971 110.731 108.7935 110.4378 108.1934 107.6815 105.1601 109.9971 110.0464 110.6594 110.6759 110.1954 104.6279 110.3358 110.3441 110.5245 110.2299 110.6285 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 31 -62.2357 141.8674 169.4698 13.573 52.1509 -103.7459 173.3868 -8.0322 -55.2127 123.3683 57.2838 -124.1352 -0.1804 -178.9929 0.2895 179.9112 -0.1719 179.4308 -179.9749 -60.7929 60.7981 -0.0375 179.8821 -179.0379 62.0694 -60.488 12.6037 -167.4336 168.2539 -11.7835 -174.9368 5.0992 2.3617 -177.6023 177.4332 -2.0915 0.1728 -179.3519 -179.364 0.1256 0.3009 -178.4045 179.0874 -0.3883 -179.8229 0.2661 -0.4052 178.2932 -179.813 0.1011 178.6763 -2.6429 0.0358 178.7167 -178.5746 1.9445 0.1802 -179.3008 -1.3167 178.285 -179.8707 -0.269 -0.3162 -179.9023 179.1614 -0.4248 -157.5105 -34.5432 83.6107 23.6949 146.6623 -95.1839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00095 0.00316 0.00420 0.00534 0.00571 0.00719 0.00827 0.01040 0.01089 0.01245 0.01579 0.01621 0.01725 0.01818 0.02104 0.02451 0.02511 0.02748 0.03531 0.04289 0.04793 0.04923 0.05308 0.05499 0.05584 0.06567 0.07190 0.08158 0.08259 0.08283 0.08318 0.08858 0.09722 0.10704 0.10989 0.11435 0.11456 0.12215 0.12441 0.12485 0.12591 0.14041 0.14231 0.14678 0.15485 0.16574 0.17432 0.18006 0.18512 0.18653 0.18724 0.18907 0.18989 0.19291 0.20808 0.21317 0.21672 0.21741 0.22481 0.22861 0.23415 0.23671 0.24427 0.24695 0.25134 0.25947 0.26560 0.28403 0.29284 0.30476 0.32346 0.33247 0.33297 0.33341 0.33960 0.34136 0.34235 0.34572 0.34608 0.34720 0.35540 0.35709 0.36131 0.36754 0.36972 0.37052 0.37469 0.38345 0.38579 0.40506 0.41488 0.43195 0.43811 0.45710 0.46408 0.48719 0.50112 0.52620 0.54247 0.57277 0.57711 0.58577 0.62829 0.68291 0.80360 0.83334 1.05868 Angle between quadratic step and forces= 84.22 degrees. 1 2 3 0.00166928 0.00000519 0.00000000 0.00000503 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.75738 2.76019 3.18071 3.38473 3.28499 3.25289 2.52816 2.73913 2.30413 2.29331 2.50098 2.74521 2.60890 1.94854 2.62950 2.60904 1.91728 2.51958 2.53817 2.52208 2.51681 2.52706 2.52432 2.61455 2.68063 2.78406 2.58358 2.04059 2.04290 2.82282 2.05960 2.06165 2.07127 2.05508 2.06164 2.06123 2.05569 2.05893 2.06141 2.08040 1.90431 1.86046 1.81761 1.94031 1.84806 1.60610 2.03258 2.06850 2.14455 2.02196 2.04123 2.28826 1.98164 2.01244 2.00470 2.00447 2.00742 2.21298 2.07774 1.99223 1.91562 2.10915 2.25819 1.94889 2.16237 2.17188 1.96192 2.09382 2.22742 2.16279 2.10501 2.01539 2.16650 1.94668 2.16998 2.02177 2.07377 2.18761 2.17587 2.04842 2.05868 2.08342 2.01349 2.18627 1.93552 1.93262 1.89881 1.92750 1.88833 1.87940 1.83539 1.91981 1.92067 1.93137 1.93166 1.92327 1.82610 1.92572 1.92587 1.92902 1.92388 1.93083 -1.08622 2.47605 2.95781 0.23689 0.91020 -1.81071 3.02617 -0.14019 -0.96364 2.15318 0.99979 -2.16657 -0.00315 -3.12401 0.00505 3.14004 -0.00300 3.13166 -3.14115 -1.06104 1.06113 -0.00065 3.13953 -3.12480 1.08331 -1.05571 0.21998 -2.92227 2.93658 -0.20566 -3.05322 0.08900 0.04122 -3.09974 3.09679 -0.03650 0.00302 -3.13028 -3.13049 0.00219 0.00525 -3.11375 3.12566 -0.00678 -3.13850 0.00464 -0.00707 3.11180 -3.13833 0.00176 3.11849 -0.04613 0.00062 3.11919 -3.11671 0.03394 0.00314 -3.12939 -0.02298 3.11166 -3.13934 -0.00469 -0.00552 -3.13989 3.12696 -0.00741 -2.74908 -0.60289 1.45928 0.41355 2.55974 -1.66127 -0.00001 -0.00001 0.00002 -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 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 -0.00000 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 0.00000 -0.00001 0.00000 -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 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1.92569 1.92591 1.92902 1.92387 1.93082 -1.08599 2.47644 2.95798 0.23723 0.91039 -1.81036 3.02603 -0.14010 -0.96372 2.15334 0.99969 -2.16644 -0.00313 -3.12406 0.00506 3.14002 -0.00306 3.13159 -3.14047 -1.06033 1.06184 -0.00079 3.13937 -3.12450 1.08362 -1.05540 0.21997 -2.92229 2.93640 -0.20586 -3.05316 0.08907 0.04085 -3.10010 3.09653 -0.03669 0.00318 -3.13004 -3.13048 0.00212 0.00516 -3.11369 3.12575 -0.00660 -3.13866 0.00451 -0.00694 3.11179 -3.13832 0.00175 3.11868 -0.04587 0.00059 3.11923 -3.11688 0.03372 0.00318 -3.12940 -0.02308 3.11155 -3.13951 -0.00488 -0.00554 -3.13989 3.12698 -0.00736 -2.74302 -0.59671 1.46586 0.41974 2.56606 -1.65457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.011438 0.001669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.674967e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 644 A 644 1032 669 100 100 2728.2393169314 38 38 38 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 -0.0455455651 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.323349 0.000000 1.459144 5.105410 0.000000 1.460629 4.932208 2.518320 0.000000 4.717971 2.866586 6.031473 4.782368 0.000000 3.013034 4.805254 3.105048 4.364315 5.444029 0.000000 3.173506 3.939285 4.619350 3.007454 2.254887 4.419317 0.000000 5.553777 7.943293 6.666253 5.047795 5.959333 6.338416 4.065732 0.000000 1.683160 4.952225 2.563229 2.483493 4.721523 2.295925 2.909088 4.451945 0.000000 3.925590 5.878383 4.532562 4.783373 5.350349 2.269483 3.991188 4.627148 2.344057 0.000000 5.874162 7.536574 6.650324 6.368086 6.238392 4.549474 4.962110 3.991227 4.217766 2.299674 0.000000 4.156432 6.568391 5.153997 4.265943 5.151486 4.150759 3.258087 2.292238 2.653811 2.337486 2.370136 0.000000 6.510270 8.445121 7.512805 6.467480 6.510254 6.221474 4.990683 2.247355 5.016425 4.046927 2.373951 2.369071 0.000000 1.791123 2.561654 2.613469 2.689104 3.664997 3.166856 3.036326 6.493384 2.773370 4.413774 6.390921 5.002893 7.239040 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2.671517 4.762472 5.336328 4.626712 6.310780 1.090974 5.004103 7.306208 4.662243 7.195194 6.367917 6.325257 7.301711 1.791664 0.000000 5.723400 4.846654 7.164784 5.291405 2.091569 6.875654 2.683225 5.180848 5.581271 6.241917 6.556316 5.228426 6.058927 5.179989 4.032559 6.349542 6.303511 6.152897 2.672199 5.871366 6.595784 5.342621 7.690448 1.090758 4.881800 7.327554 5.044512 7.225045 7.669917 7.864469 8.628613 1.791665 1.789302 0.000000 5.477667 8.099195 6.582450 4.489220 6.226411 7.152783 4.271763 2.022840 4.938362 5.936654 5.845082 3.728979 4.269245 6.532813 6.439425 7.903444 8.721986 6.003909 5.448129 5.056774 5.452265 3.236361 6.695934 5.852536 1.087824 8.372000 3.979343 9.795593 6.662529 7.503643 7.111037 6.846763 5.586814 5.203236 0.000000 4.079060 6.359724 5.362076 3.292716 4.556296 5.666031 2.499030 2.097031 3.518572 4.619133 4.927347 2.679364 3.950874 4.894118 4.699387 6.298560 7.038739 4.560464 3.694105 3.945058 4.861992 2.711149 6.257152 4.381715 1.089540 6.868539 2.568239 8.118310 6.399161 6.862220 6.822591 5.441579 4.139235 3.902862 1.789290 0.000000 4.215585 7.495222 5.143670 3.497818 6.109592 5.696741 3.889005 2.098131 3.498833 4.603863 4.910201 2.659000 3.943646 5.552062 5.760517 6.856987 7.842518 4.565482 5.060407 3.925838 4.848597 2.701268 6.234776 6.085588 1.090851 7.182058 2.622106 8.902482 6.488888 6.983870 6.521349 7.160577 5.742810 5.683098 1.787171 1.792904 0.000000 4.706054 6.231237 5.154174 5.694374 5.892763 2.420773 4.815415 5.475580 3.232556 1.014583 2.412047 3.223913 4.560469 5.003316 5.180777 5.739411 6.374529 2.023173 5.113933 2.032981 3.747327 4.279305 4.718154 6.365628 5.818013 6.051982 3.482067 7.169396 5.666867 4.561968 5.023440 7.141339 5.670372 6.924697 6.900636 5.596371 5.584067 0.000000 C12H13N5O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6487,-1.5748,.988;3.8064,1.5615,-1.0611;2.1975,-2.9133,.7971;1.4165,-1.0868,2.345;1.517,3.0087,-.1223;.8003,-2.1023,-1.8546;.3915,1.3374,.8898;-3.3776,.4813,2.1511;.1354,-1.4902,.256;-1.3039,-1.2962,-1.5839;-3.4302,-.4331,-1.7336;-2.2939,-.4257,.3464;-4.4757,.4841,.1903;2.7012,-.4544,.0688;2.4899,.8968,-.1409;3.9029,-.949,-.5;4.6022,.0371,-1.1386;-.0513,-1.6622,-1.101;1.3558,1.741,.2734;-2.3793,-.6989,-.9572;-4.4597,.1598,-1.1069;-3.3677,.1668,.8656;-5.6812,.4498,-1.9164;.4532,3.9321,.2194;-2.2076,.1644,2.9517;4.2173,-1.9803,-.4408;-.5779,-.9423,.7602;5.5456,-.0537,-1.6587;-6.2682,1.2478,-1.462;-5.4125,.7106,-2.9411;-6.3021,-.4527,-1.9544;.7689,4.8915,-.1839;-.4823,3.6103,-.2405;.3404,3.9882,1.3028;-2.4628,.498,3.9552;-1.3369,.7036,2.5797;-2.0247,-.911,2.9468;-1.4223,-1.4704,-2.5764; 0.3086083 0.1335918 0.1234622 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= 644 RedAO= T EigKep= 1.14D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.05D-07 NBFU= 643 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= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1987.02602735099 -1987.02602735075 0.000000000242 -1987.02602735 2 1.981427695589e+03 -1.013397194084e+04 3.437319534649e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11773 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.43D-14 1.00D-09 XBig12= 2.84D+02 7.50D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.43D-14 1.00D-09 XBig12= 6.17D+01 1.43D+00. 114 vectors produced by pass 2 Test12= 5.43D-14 1.00D-09 XBig12= 8.44D-01 9.80D-02. 114 vectors produced by pass 3 Test12= 5.43D-14 1.00D-09 XBig12= 4.94D-03 5.91D-03. 114 vectors produced by pass 4 Test12= 5.43D-14 1.00D-09 XBig12= 1.65D-05 2.56D-04. 104 vectors produced by pass 5 Test12= 5.43D-14 1.00D-09 XBig12= 3.49D-08 1.14D-05. 60 vectors produced by pass 6 Test12= 5.43D-14 1.00D-09 XBig12= 5.71D-11 7.62D-07. 6 vectors produced by pass 7 Test12= 5.43D-14 1.00D-09 XBig12= 9.91D-14 4.25D-08. 3 vectors produced by pass 8 Test12= 5.43D-14 1.00D-09 XBig12= 1.59D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 743 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.321 -43.524 290.545 -26.067 5.917 295.406 400.738 -46.509 345.034 -46.358 5.997 349.711 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT38260S Sat Apr 2 00:19:18 2022 -89.10263 -88.91298 -19.18909 -19.18596 -19.14572 -19.14524 -19.13485 -19.12732 -14.38285 -14.37474 -14.34058 -14.33044 -14.32794 -10.34756 -10.33450 -10.32733 -10.31940 -10.27806 -10.24915 -10.24445 -10.22871 -10.22685 -10.22287 -10.20819 -10.17119 -8.16296 -7.99862 -6.12619 -6.12520 -6.12408 -5.96139 -5.95743 -5.95504 -1.15433 -1.13244 -1.11988 -1.09563 -1.04633 -1.04566 -1.03941 -0.98070 -0.94982 -0.92501 -0.92439 -0.90056 -0.79729 -0.79234 -0.77051 -0.73801 -0.73500 -0.72193 -0.69857 -0.65935 -0.63911 -0.62683 -0.60458 -0.59377 -0.58919 -0.57585 -0.56139 -0.54839 -0.52957 -0.51630 -0.51384 -0.50372 -0.50248 -0.49234 -0.48442 -0.48042 -0.47199 -0.46580 -0.45614 -0.45208 -0.43555 -0.43350 -0.43032 -0.42408 -0.42015 -0.40386 -0.40159 -0.39950 -0.39398 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2.18582 2.19764 2.21059 2.22571 2.24860 2.26073 2.27994 2.30407 2.34037 2.35306 2.38393 2.40351 2.41679 2.43120 2.43670 2.45247 2.46068 2.46394 2.49765 2.51132 2.51714 2.52263 2.52762 2.53505 2.53906 2.54666 2.55151 2.56004 2.57011 2.57925 2.59348 2.59756 2.60628 2.61348 2.64313 2.66302 2.67023 2.69190 2.70601 2.71569 2.71721 2.73922 2.75662 2.76083 2.76698 2.77172 2.78052 2.80223 2.80771 2.81973 2.82210 2.82499 2.82910 2.84429 2.85138 2.85916 2.86374 2.87454 2.88703 2.89913 2.90842 2.91324 2.91785 2.92740 2.93389 2.94508 2.95342 2.95927 2.97789 2.99539 3.01066 3.02456 3.02886 3.03795 3.03981 3.04798 3.06365 3.08818 3.11463 3.12079 3.14494 3.15864 3.18817 3.20790 3.21108 3.22991 3.23211 3.25848 3.31018 3.33404 3.34056 3.35879 3.36742 3.39102 3.40615 3.43419 3.47169 3.50134 3.53946 3.54709 3.56428 3.59752 3.59971 3.63006 3.65728 3.68230 3.70254 3.73790 3.78279 3.79180 3.80045 3.81647 3.84545 3.86390 3.89128 3.92082 3.92892 3.94355 3.96673 3.98116 3.99893 4.01555 4.05846 4.07373 4.10569 4.11061 4.13967 4.36508 4.40785 4.41357 4.45727 4.52184 4.67535 4.75782 4.93786 4.98492 5.00527 5.01414 5.03868 5.06927 5.08406 5.08880 5.09832 5.11136 5.16251 5.20765 5.28377 5.29584 5.31466 5.32817 5.35044 5.38710 5.65466 5.79819 5.83465 5.92277 7.98709 8.20078 17.26735 17.36919 17.42911 17.45118 17.52555 17.57726 23.57280 23.79728 23.80150 23.83980 23.85945 23.86823 23.88881 23.91835 23.93130 23.97638 24.02157 24.13051 35.51729 35.57223 35.63298 35.70418 35.71201 49.88386 49.89586 49.92455 49.95190 50.01504 50.03806 189.15724 189.31474 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.688213 -0.233729 -0.218761 -0.260689 -0.117609 -0.312543 -0.285790 -0.176000 -0.484192 -0.434402 -0.104292 -0.270879 -0.214614 -0.859493 0.495697 0.622502 -0.343658 0.207147 -0.235573 0.159081 0.120754 0.238647 -0.570680 -0.179256 -0.233644 0.199159 0.467898 0.226482 0.178860 0.176486 0.197047 0.185878 0.190929 0.190674 0.188243 0.205045 0.186949 0.410115 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S O O O O O O N N N N N C C C C C C C C C C C C 0.688213 -0.233729 -0.218761 -0.260689 -0.117609 -0.312543 -0.285790 -0.176000 -0.016294 -0.024287 -0.104292 -0.270879 -0.214614 -0.859493 0.495697 0.821661 -0.117175 0.207147 -0.235573 0.159081 0.120754 0.238647 -0.018288 0.388224 0.346594 0.00000 -7.73006234e-02 2.70405106e+00 -1.42357186e+00 3.72320990e+02 -4.35240749e+01 2.90545169e+02 -2.60670189e+01 5.91713547e+00 2.95405952e+02 -12.4188 -9.5069 0.0016 0.0019 0.0021 3.6856 14.3666 22.9659 41.5545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0812 21.6250 41.4633 50.7344 52.5398 68.1356 85.8244 97.3555 100.9827 115.8411 121.1310 134.6094 164.9613 168.2537 184.2367 188.1433 198.0200 214.6090 222.7019 230.1616 254.0733 258.4941 268.3315 292.0317 322.4154 332.4364 348.7559 368.4109 418.9040 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1987.0260274 7.386E-10 6.261E-6 0.267949 0.2923195 -1986.7337079 -1986.7327637 -1986.8147421 9.5121961,-3.9554331,-5.556763,-10.9124068,3.7844042,-0.5625832 C01 [X(C12H13N5O6S2)] 0.2079098 3.049662 0.0275621 3.3327398 -0.1478733 0.4039756 0.1426766 3.3973767 0.0672408 0.2539854 0.1455014 2.8695646 0.1950279 0.2188725 -0.0753058 0.3015398 -0.2749002 -0.0287295 -0.0542764 -0.0238312 0.2595515 -1.0144779 -0.2311064 0.0396622 -0.219015 -1.5823486 0.2232924 0.1538965 0.4073247 -0.8788011 -0.8800338 0.1630891 0.1049837 0.0832873 -1.0010432 -0.1482648 0.0222541 -0.4291871 -1.5198757 -0.8578055 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Gaussian 16 2-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 thifensulfuron_methyl CONF32 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 644 A 644 1032 669 100 100 2728.2393169314 38 38 38 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 -0.0455455651 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.323349 0.000000 1.459144 5.105410 0.000000 1.460629 4.932208 2.518320 0.000000 4.717971 2.866586 6.031473 4.782368 0.000000 3.013034 4.805254 3.105048 4.364315 5.444029 0.000000 3.173506 3.939285 4.619350 3.007454 2.254887 4.419317 0.000000 5.553777 7.943293 6.666253 5.047795 5.959333 6.338416 4.065732 0.000000 1.683160 4.952225 2.563229 2.483493 4.721523 2.295925 2.909088 4.451945 0.000000 3.925590 5.878383 4.532562 4.783373 5.350349 2.269483 3.991188 4.627148 2.344057 0.000000 5.874162 7.536574 6.650324 6.368086 6.238392 4.549474 4.962110 3.991227 4.217766 2.299674 0.000000 4.156432 6.568391 5.153997 4.265943 5.151486 4.150759 3.258087 2.292238 2.653811 2.337486 2.370136 0.000000 6.510270 8.445121 7.512805 6.467480 6.510254 6.221474 4.990683 2.247355 5.016425 4.046927 2.373951 2.369071 0.000000 1.791123 2.561654 2.613469 2.689104 3.664997 3.166856 3.036326 6.493384 2.773370 4.413774 6.390921 5.002893 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2.568239 8.118310 6.399161 6.862220 6.822591 5.441579 4.139235 3.902862 1.789290 0.000000 4.215585 7.495222 5.143670 3.497818 6.109592 5.696741 3.889005 2.098131 3.498833 4.603863 4.910201 2.659000 3.943646 5.552062 5.760517 6.856987 7.842518 4.565482 5.060407 3.925838 4.848597 2.701268 6.234776 6.085588 1.090851 7.182058 2.622106 8.902482 6.488888 6.983870 6.521349 7.160577 5.742810 5.683098 1.787171 1.792904 0.000000 4.706054 6.231237 5.154174 5.694374 5.892763 2.420773 4.815415 5.475580 3.232556 1.014583 2.412047 3.223913 4.560469 5.003316 5.180777 5.739411 6.374529 2.023173 5.113933 2.032981 3.747327 4.279305 4.718154 6.365628 5.818013 6.051982 3.482067 7.169396 5.666867 4.561968 5.023440 7.141339 5.670372 6.924697 6.900636 5.596371 5.584067 0.000000 C12H13N5O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 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0.3086083 0.1335918 0.1234622 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= 644 RedAO= T EigKep= 1.14D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.05D-07 NBFU= 643 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= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1987.02602735106 -1987.02602735110 -0.000000000036 -1987.02602735 2 1.981427695485e+03 -1.013397194038e+04 3.437319534287e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.55151 2.56004 2.57011 2.57925 2.59348 2.59756 2.60628 2.61348 2.64313 2.66302 2.67023 2.69190 2.70601 2.71569 2.71721 2.73922 2.75662 2.76083 2.76698 2.77172 2.78052 2.80223 2.80771 2.81973 2.82210 2.82499 2.82910 2.84429 2.85138 2.85916 2.86374 2.87454 2.88703 2.89913 2.90842 2.91324 2.91785 2.92740 2.93389 2.94508 2.95342 2.95927 2.97789 2.99539 3.01066 3.02456 3.02886 3.03795 3.03981 3.04798 3.06365 3.08818 3.11463 3.12079 3.14494 3.15864 3.18817 3.20790 3.21108 3.22991 3.23211 3.25848 3.31018 3.33404 3.34056 3.35879 3.36742 3.39102 3.40615 3.43419 3.47169 3.50134 3.53946 3.54709 3.56428 3.59752 3.59971 3.63006 3.65728 3.68230 3.70254 3.73790 3.78279 3.79180 3.80045 3.81647 3.84545 3.86390 3.89128 3.92082 3.92892 3.94355 3.96673 3.98116 3.99893 4.01555 4.05846 4.07373 4.10569 4.11061 4.13967 4.36508 4.40785 4.41357 4.45727 4.52184 4.67535 4.75782 4.93786 4.98492 5.00527 5.01414 5.03868 5.06927 5.08406 5.08880 5.09832 5.11136 5.16251 5.20765 5.28377 5.29584 5.31466 5.32817 5.35044 5.38710 5.65466 5.79819 5.83465 5.92277 7.98709 8.20078 17.26735 17.36919 17.42911 17.45118 17.52555 17.57726 23.57280 23.79728 23.80150 23.83980 23.85945 23.86823 23.88881 23.91835 23.93130 23.97638 24.02157 24.13051 35.51729 35.57223 35.63298 35.70418 35.71201 49.88386 49.89586 49.92455 49.95190 50.01504 50.03806 189.15724 189.31474 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.688213 -0.233729 -0.218761 -0.260689 -0.117609 -0.312543 -0.285790 -0.176000 -0.484192 -0.434402 -0.104292 -0.270879 -0.214614 -0.859493 0.495697 0.622502 -0.343658 0.207147 -0.235573 0.159081 0.120754 0.238647 -0.570680 -0.179256 -0.233644 0.199159 0.467898 0.226482 0.178860 0.176486 0.197047 0.185878 0.190929 0.190674 0.188243 0.205045 0.186949 0.410115 -0.00000 -0.1965 6.8730 -3.6184 7.7698 -139.3587 -159.4108 -161.0079 14.7575 -1.5814 0.0645 13.9004 -6.1517 -7.7487 14.7575 -1.5814 0.0645 130.1819 122.0638 19.8537 -32.2011 -12.4835 -108.1112 -30.1913 20.7691 5.2284 14.4833 -7230.5846 -2366.5591 -1755.6190 54.5355 94.3021 110.0030 31.0631 -85.3319 20.6103 -1823.9390 -1590.3566 -751.8033 -47.1154 -1.0184 40.9755 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2022-04-02T00:00:00.000 0 Wavefunction thifensulfuron_methyl CONF32 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1987.0260274 RMSD=1.534e-10 Dipole=0.2079098,3.049662,0.0275621 Quadrupole=9.512196,-3.9554331,-5.5567629,-10.9124067,3.7844043,-0.5625832 PG=C01 [X(C12H13N5O6S2)] 0 -1.7029218442 -1.7716940214 -0.1498429203 0 -3.6954395721 2.0431710487 0.2600660202 0 -2.2898931984 -2.8503605013 0.6382208787 0 -1.4942517941 -1.9677851953 -1.5821280506 0 -1.3876738339 2.802623015 -1.2613696114 0 -0.7901608244 -0.9781878557 2.6097926759 0 -0.3479003714 0.8071984498 -1.4085612171 0 3.3526701337 -0.6904125925 -2.1786993321 0 -0.1670348119 -1.4267433592 0.4460500246 0 1.3307245894 -0.4752939716 1.9777360437 0 3.4878420685 0.2692303858 1.6930843861 0 2.2924215627 -0.6257652363 -0.1474313351 0 4.5067112463 0.1609076051 -0.4483673974 0 -2.6907345666 -0.3113543208 0.1659991171 0 -2.4288924767 0.9760122526 -0.2680060862 0 -3.8910392982 -0.4396936788 0.910992068 0 -4.5385573206 0.7580065761 1.0350352151 0 0.0531974445 -0.9676177019 1.7292778847 0 -1.2800540886 1.4884967186 -1.0348389621 0 2.4066595301 -0.2766759765 1.1356556662 0 4.5176957048 0.465924183 0.8535978487 0 3.3696899954 -0.3822390787 -0.8917294283 0 5.7711222634 1.0412181741 1.4274510054 0 -0.3043512931 3.421631147 -1.9991026265 0 2.1500448206 -1.2877733193 -2.7329534646 0 -4.2409799353 -1.3697464122 1.3335781502 0 0.5490253105 -1.2006002052 -0.2605874206 0 -5.4688893421 0.9550971658 1.5491548334 0 6.3707292786 1.5177164002 0.652024882 0 5.5411037524 1.7524584393 2.2220965884 0 6.3626960538 0.2302041922 1.8675299263 0 -0.5763076686 4.4717590127 -2.0761133712 0 0.6329429519 3.3058118836 -1.4529436661 0 -0.2212816147 2.9716975756 -2.9892601885 0 2.3868406399 -1.4605988767 -3.7805318457 0 1.3088461942 -0.6016465019 -2.6396166416 0 1.9319048653 -2.2332858914 -2.2345796962 0 1.4720894571 -0.1817879672 2.9385941404 Gaussian 16 2-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7029,-1.7717,-.1498;-3.6954,2.0432,.2601;-2.2899,-2.8504,.6382;-1.4943,-1.9678,-1.5821;-1.3877,2.8026,-1.2614;-.7902,-.9782,2.6098;-.3479,.8072,-1.4086;3.3527,-.6904,-2.1787;-.167,-1.4267,.4461;1.3307,-.4753,1.9777;3.4878,.2692,1.6931;2.2924,-.6258,-.1474;4.5067,.1609,-.4484;-2.6907,-.3114,.166;-2.4289,.976,-.268;-3.891,-.4397,.911;-4.5386,.758,1.035;.0532,-.9676,1.7293;-1.2801,1.4885,-1.0348;2.4067,-.2767,1.1357;4.5177,.4659,.8536;3.3697,-.3822,-.8917;5.7711,1.0412,1.4275;-.3044,3.4216,-1.9991;2.15,-1.2878,-2.733;-4.241,-1.3697,1.3336;.549,-1.2006,-.2606;-5.4689,.9551,1.5492;6.3707,1.5177,.652;5.5411,1.7525,2.2221;6.3627,.2302,1.8675;-.5763,4.4718,-2.0761;.6329,3.3058,-1.4529;-.2213,2.9717,-2.9893;2.3868,-1.4606,-3.7805;1.3088,-.6016,-2.6396;1.9319,-2.2333,-2.2346;1.4721,-.1818,2.9386; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 thifensulfuron_methyl CONF32 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 644 A 644 1032 669 100 100 2728.2393169314 38 38 38 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 -0.0455455651 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.323349 0.000000 1.459144 5.105410 0.000000 1.460629 4.932208 2.518320 0.000000 4.717971 2.866586 6.031473 4.782368 0.000000 3.013034 4.805254 3.105048 4.364315 5.444029 0.000000 3.173506 3.939285 4.619350 3.007454 2.254887 4.419317 0.000000 5.553777 7.943293 6.666253 5.047795 5.959333 6.338416 4.065732 0.000000 1.683160 4.952225 2.563229 2.483493 4.721523 2.295925 2.909088 4.451945 0.000000 3.925590 5.878383 4.532562 4.783373 5.350349 2.269483 3.991188 4.627148 2.344057 0.000000 5.874162 7.536574 6.650324 6.368086 6.238392 4.549474 4.962110 3.991227 4.217766 2.299674 0.000000 4.156432 6.568391 5.153997 4.265943 5.151486 4.150759 3.258087 2.292238 2.653811 2.337486 2.370136 0.000000 6.510270 8.445121 7.512805 6.467480 6.510254 6.221474 4.990683 2.247355 5.016425 4.046927 2.373951 2.369071 0.000000 1.791123 2.561654 2.613469 2.689104 3.664997 3.166856 3.036326 6.493384 2.773370 4.413774 6.390921 5.002893 7.239040 0.000000 2.844448 1.738341 3.934679 3.356548 2.325385 3.845265 2.379053 6.313017 3.376257 4.613498 6.273210 4.987087 6.985666 1.383559 0.000000 2.772626 2.574215 2.906783 3.780913 4.636660 3.576499 4.414624 7.879110 3.880547 5.329731 7.454001 6.276151 8.528235 1.418526 2.352049 0.000000 3.980471 1.721358 4.270160 4.852554 4.402499 4.420940 4.851308 8.642770 4.922423 6.071094 8.068148 7.069323 9.185526 2.305039 2.489202 1.367169 0.000000 2.694734 5.027496 3.197687 3.789504 5.023425 1.219291 3.627242 5.122075 1.380570 1.391470 3.650738 2.941602 5.084240 3.225474 3.731971 4.062671 4.954186 0.000000 3.404538 2.796163 4.758633 3.505894 1.337844 4.428077 1.213568 5.245779 3.454051 4.443900 5.626812 4.245018 5.965995 2.582924 1.473263 3.784365 3.928847 3.930700 0.000000 4.558097 6.586650 5.378559 5.046118 5.442865 3.589549 3.903258 3.471464 2.902088 1.380646 1.333303 1.334626 2.666613 5.188917 5.188647 6.303813 7.022587 2.523603 4.628038 0.000000 6.686547 8.384246 7.575447 6.928147 6.693776 5.774342 5.376603 3.448076 5.069022 3.508043 1.343140 2.673142 1.337262 7.282748 7.055018 8.457557 9.062778 4.770074 6.182698 2.255545 0.000000 5.311532 7.558128 6.361073 5.162222 5.736941 5.469933 3.937303 1.323462 3.922890 3.521345 2.668264 1.331838 1.335813 6.152443 5.988108 7.481397 8.219061 4.267490 5.014006 2.246967 2.254654 0.000000 8.140127 9.590750 8.985947 8.420055 7.847335 6.966087 6.748346 4.674588 6.505051 4.724379 2.424849 4.166587 2.427422 8.661624 8.373713 9.788626 10.321032 6.068046 7.482113 3.625134 1.493770 3.629284 0.000000 5.687388 4.301567 7.087717 5.534938 1.449486 6.390331 2.680652 5.505903 5.431792 5.802994 6.160406 5.152993 6.015266 4.931295 3.673067 6.020200 5.850589 5.770110 2.370403 5.554617 6.334528 5.403173 7.370143 0.000000 4.663903 7.363630 5.789607 3.881715 5.604673 6.106193 3.518899 1.452703 3.936272 4.849949 4.878911 2.672723 3.587741 5.726296 5.671627 7.105792 7.944832 4.940726 4.728303 4.006782 4.641614 2.386971 5.987100 5.361072 0.000000 2.967126 3.619123 2.546071 4.050125 5.681881 3.700026 5.235884 8.394112 4.169890 5.679690 7.908867 6.740344 9.057612 2.210587 3.369172 1.079831 2.169104 4.331079 4.748267 6.739814 8.961834 7.990586 10.298726 7.039965 7.575526 0.000000 2.325872 5.367366 3.404266 2.551475 4.558307 3.175212 2.480640 3.435094 1.031125 2.479358 3.822810 1.839204 4.189540 3.386558 3.688589 4.654648 5.603416 2.063902 3.343088 2.500787 4.446241 3.004031 5.928366 5.011558 2.946771 5.051151 0.000000 4.950201 2.447607 5.041560 5.843451 5.288546 5.172334 5.915614 9.717228 5.916052 6.961641 8.984106 8.100338 10.204579 3.351889 3.541764 2.200524 1.081056 5.850019 4.950543 7.982012 10.022723 9.266438 11.241000 6.733972 9.023030 2.638017 6.643606 0.000000 8.754830 10.087492 9.699828 8.888087 8.093509 7.832033 7.063344 4.690151 7.173188 5.579538 3.309616 4.676135 2.554673 9.256989 8.864155 10.449996 10.942412 6.873759 7.834593 4.378081 2.140241 3.872886 1.089892 7.430348 6.094508 11.018636 6.489556 11.886881 0.000000 8.397717 9.447106 9.220581 8.820916 7.825940 6.905914 6.982518 5.488521 6.770858 4.769684 2.587606 4.671675 3.276336 8.732126 8.385960 9.771891 10.197922 6.144819 7.563432 3.888763 2.139001 4.355213 1.090978 7.400946 6.730142 10.306638 6.309130 11.059321 1.791231 0.000000 8.551701 10.345863 9.266519 8.857930 8.745032 7.292087 7.489846 5.126379 6.885017 5.082382 2.880406 4.621676 2.968646 9.227844 9.077928 10.320020 10.945727 6.423680 8.271558 4.054971 2.118407 4.116635 1.096071 8.341797 6.419901 10.736987 6.354121 11.858046 1.770651 1.765783 0.000000 6.630270 4.591814 7.994837 6.523371 2.026854 7.190645 3.731863 6.488097 6.428152 6.674114 6.955962 6.159073 6.860764 5.689995 4.349893 6.635707 6.258644 6.668141 3.237185 6.462290 7.111877 6.366707 8.020813 1.087501 6.405985 7.692789 6.061202 7.031844 8.026857 7.955622 9.038411 0.000000 5.738937 4.823231 7.128422 5.687923 2.091122 6.073196 2.684603 4.888092 5.161707 5.152982 5.221951 4.462682 5.089762 5.172204 4.025777 6.331147 6.278994 5.359556 2.671517 4.762472 5.336328 4.626712 6.310780 1.090974 5.004103 7.306208 4.662243 7.195194 6.367917 6.325257 7.301711 1.791664 0.000000 5.723400 4.846654 7.164784 5.291405 2.091569 6.875654 2.683225 5.180848 5.581271 6.241917 6.556316 5.228426 6.058927 5.179989 4.032559 6.349542 6.303511 6.152897 2.672199 5.871366 6.595784 5.342621 7.690448 1.090758 4.881800 7.327554 5.044512 7.225045 7.669917 7.864469 8.628613 1.791665 1.789302 0.000000 5.477667 8.099195 6.582450 4.489220 6.226411 7.152783 4.271763 2.022840 4.938362 5.936654 5.845082 3.728979 4.269245 6.532813 6.439425 7.903444 8.721986 6.003909 5.448129 5.056774 5.452265 3.236361 6.695934 5.852536 1.087824 8.372000 3.979343 9.795593 6.662529 7.503643 7.111037 6.846763 5.586814 5.203236 0.000000 4.079060 6.359724 5.362076 3.292716 4.556296 5.666031 2.499030 2.097031 3.518572 4.619133 4.927347 2.679364 3.950874 4.894118 4.699387 6.298560 7.038739 4.560464 3.694105 3.945058 4.861992 2.711149 6.257152 4.381715 1.089540 6.868539 2.568239 8.118310 6.399161 6.862220 6.822591 5.441579 4.139235 3.902862 1.789290 0.000000 4.215585 7.495222 5.143670 3.497818 6.109592 5.696741 3.889005 2.098131 3.498833 4.603863 4.910201 2.659000 3.943646 5.552062 5.760517 6.856987 7.842518 4.565482 5.060407 3.925838 4.848597 2.701268 6.234776 6.085588 1.090851 7.182058 2.622106 8.902482 6.488888 6.983870 6.521349 7.160577 5.742810 5.683098 1.787171 1.792904 0.000000 4.706054 6.231237 5.154174 5.694374 5.892763 2.420773 4.815415 5.475580 3.232556 1.014583 2.412047 3.223913 4.560469 5.003316 5.180777 5.739411 6.374529 2.023173 5.113933 2.032981 3.747327 4.279305 4.718154 6.365628 5.818013 6.051982 3.482067 7.169396 5.666867 4.561968 5.023440 7.141339 5.670372 6.924697 6.900636 5.596371 5.584067 0.000000 C12H13N5O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6487,-1.5748,.988;3.8064,1.5615,-1.0611;2.1975,-2.9133,.7971;1.4165,-1.0868,2.345;1.517,3.0087,-.1223;.8003,-2.1023,-1.8546;.3915,1.3374,.8898;-3.3776,.4813,2.1511;.1354,-1.4902,.256;-1.3039,-1.2962,-1.5839;-3.4302,-.4331,-1.7336;-2.2939,-.4257,.3464;-4.4757,.4841,.1903;2.7012,-.4544,.0688;2.4899,.8968,-.1409;3.9029,-.949,-.5;4.6022,.0371,-1.1386;-.0513,-1.6622,-1.101;1.3558,1.741,.2734;-2.3793,-.6989,-.9572;-4.4597,.1598,-1.1069;-3.3677,.1668,.8656;-5.6812,.4498,-1.9164;.4532,3.9321,.2194;-2.2076,.1644,2.9517;4.2173,-1.9803,-.4408;-.5779,-.9423,.7602;5.5456,-.0537,-1.6587;-6.2682,1.2478,-1.462;-5.4125,.7106,-2.9411;-6.3021,-.4527,-1.9544;.7689,4.8915,-.1839;-.4823,3.6103,-.2405;.3404,3.9882,1.3028;-2.4628,.498,3.9552;-1.3369,.7036,2.5797;-2.0247,-.911,2.9468;-1.4223,-1.4704,-2.5764; 0.3086083 0.1335918 0.1234622 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= 644 RedAO= T EigKep= 1.14D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.05D-07 NBFU= 643 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= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1987.02602735107 -1987.02602735 1 1.981427695450e+03 -1.013397194069e+04 3.437319534635e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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 4.4464 278.84 0.2221 0.000 98 101 -0.10536 100 101 0.68218 -1986.86262658 2 Singlet-A 4.5457 272.75 0.0300 0.000 94 101 0.40445 95 101 -0.37071 99 101 0.42201 3 Singlet-A 4.6243 268.12 0.0301 0.000 94 101 -0.25672 95 101 0.31892 99 101 0.55512 4 Singlet-A 4.8593 255.15 0.1285 0.000 98 101 0.67621 100 101 0.10916 5 Singlet-A 4.9165 252.18 0.0088 0.000 93 101 0.13555 96 101 0.10997 97 101 0.65739 97 102 -0.15501 6 Singlet-A 5.0037 247.79 0.0050 0.000 96 101 0.65779 96 102 -0.17352 97 102 0.11706 7 Singlet-A 5.1068 242.78 0.0011 0.000 93 101 0.12339 96 101 -0.13276 96 102 -0.13257 97 101 0.14836 97 102 0.57053 97 103 0.19211 98 102 -0.21225 8 Singlet-A 5.1772 239.48 0.0017 0.000 93 101 -0.20141 94 101 0.43145 95 101 0.47856 9 Singlet-A 5.2486 236.22 0.0057 0.000 93 101 0.61363 94 101 0.15780 96 102 -0.15179 97 101 -0.14127 99 102 0.13184 10 Singlet-A 5.2706 235.24 0.0615 0.000 96 101 0.15123 96 102 0.57399 97 102 0.11643 98 102 -0.10798 99 102 0.27340 100 102 0.13227 PT16747.900S Sat Apr 2 00:55:26 2022 -89.10263 -88.91298 -19.18909 -19.18596 -19.14572 -19.14524 -19.13485 -19.12732 -14.38285 -14.37474 -14.34058 -14.33044 -14.32794 -10.34756 -10.33450 -10.32733 -10.31940 -10.27806 -10.24915 -10.24445 -10.22871 -10.22685 -10.22287 -10.20819 -10.17119 -8.16296 -7.99862 -6.12619 -6.12520 -6.12408 -5.96139 -5.95743 -5.95504 -1.15433 -1.13244 -1.11988 -1.09563 -1.04633 -1.04566 -1.03941 -0.98070 -0.94982 -0.92501 -0.92439 -0.90056 -0.79729 -0.79234 -0.77051 -0.73801 -0.73500 -0.72193 -0.69857 -0.65935 -0.63911 -0.62683 -0.60458 -0.59377 -0.58919 -0.57585 -0.56139 -0.54839 -0.52957 -0.51630 -0.51384 -0.50372 -0.50248 -0.49234 -0.48442 -0.48042 -0.47199 -0.46580 -0.45614 -0.45208 -0.43555 -0.43350 -0.43032 -0.42408 -0.42015 -0.40386 -0.40159 -0.39950 -0.39398 -0.39039 -0.38021 -0.37447 -0.36960 -0.35799 -0.34876 -0.34214 -0.34037 -0.33381 -0.32303 -0.31454 -0.30824 -0.30500 -0.29926 -0.29396 -0.29138 -0.28312 -0.27515 -0.09491 -0.05968 -0.04375 -0.01198 -0.00802 -0.00438 0.00489 0.00862 0.01609 0.01790 0.02488 0.02779 0.02867 0.03111 0.03554 0.04111 0.04249 0.04361 0.04582 0.05173 0.05518 0.05798 0.06297 0.06327 0.07170 0.07262 0.07791 0.07980 0.08260 0.08797 0.08829 0.08934 0.09326 0.09586 0.10076 0.10241 0.10504 0.10794 0.11099 0.11215 0.11613 0.12421 0.12497 0.13041 0.13302 0.13636 0.13760 0.14204 0.14359 0.14645 0.14929 0.15673 0.15833 0.16388 0.16429 0.16530 0.16690 0.17037 0.17401 0.18059 0.18267 0.18643 0.19072 0.19305 0.19557 0.19874 0.19963 0.20386 0.20705 0.20789 0.20958 0.21255 0.21495 0.22087 0.22099 0.22320 0.22671 0.22950 0.23344 0.23758 0.23939 0.24258 0.24512 0.24892 0.25385 0.25555 0.25739 0.26166 0.26276 0.26468 0.26805 0.27144 0.27470 0.28103 0.28359 0.28569 0.28747 0.29236 0.29434 0.29627 0.29935 0.30557 0.30693 0.31288 0.31453 0.31619 0.31799 0.32345 0.32732 0.32897 0.33440 0.33808 0.34106 0.34743 0.34862 0.35153 0.35218 0.35603 0.36085 0.36707 0.36938 0.37460 0.37894 0.38111 0.38656 0.38753 0.39276 0.39665 0.40182 0.40721 0.40871 0.41216 0.42164 0.42313 0.42662 0.43522 0.43863 0.44197 0.44788 0.45199 0.45415 0.45857 0.46269 0.46837 0.47343 0.48387 0.49051 0.49967 0.50347 0.51259 0.51881 0.52668 0.52942 0.53437 0.53642 0.55614 0.55756 0.56202 0.57152 0.57372 0.58038 0.58247 0.59497 0.59985 0.60530 0.61517 0.62405 0.63142 0.63901 0.64927 0.64986 0.65371 0.66106 0.66989 0.67673 0.68190 0.69140 0.69253 0.69557 0.70747 0.71893 0.72674 0.72979 0.73631 0.73836 0.74440 0.74534 0.75380 0.75678 0.76055 0.76760 0.77627 0.78567 0.79303 0.79995 0.80160 0.81698 0.81945 0.83149 0.83557 0.84419 0.85171 0.85971 0.86527 0.88179 0.88489 0.89155 0.89718 0.90546 0.91251 0.92127 0.92986 0.93510 0.93774 0.94812 0.95061 0.95422 0.95692 0.96226 0.97305 0.98273 0.98939 0.99958 1.00203 1.01079 1.01609 1.01974 1.02184 1.03281 1.03828 1.05232 1.05766 1.06461 1.06678 1.06803 1.07898 1.08327 1.08845 1.09362 1.10229 1.10676 1.12247 1.13366 1.14281 1.15404 1.16700 1.17133 1.17677 1.17913 1.18280 1.19474 1.20214 1.21465 1.22122 1.22715 1.23656 1.24047 1.24959 1.26061 1.26911 1.27741 1.28272 1.30164 1.31543 1.31841 1.33139 1.33640 1.34694 1.35718 1.36011 1.36210 1.37004 1.38329 1.39128 1.39759 1.41895 1.42740 1.43758 1.44882 1.46070 1.46317 1.47466 1.48474 1.49932 1.53239 1.53527 1.53681 1.54036 1.55153 1.55435 1.56864 1.57472 1.58476 1.59722 1.60647 1.61510 1.62830 1.63748 1.64305 1.65051 1.65738 1.66570 1.67018 1.67374 1.68402 1.68580 1.70216 1.70998 1.71598 1.72316 1.73065 1.73884 1.75053 1.75456 1.76162 1.77854 1.78103 1.78935 1.79374 1.79717 1.81364 1.81865 1.82642 1.84589 1.85006 1.85829 1.87008 1.89199 1.91154 1.91622 1.92534 1.92915 1.94042 1.95374 1.96850 1.97682 1.98577 2.01122 2.02774 2.03823 2.05198 2.06107 2.06566 2.07161 2.08440 2.10114 2.11328 2.12115 2.12544 2.12862 2.14517 2.15036 2.15854 2.17412 2.18582 2.19764 2.21059 2.22571 2.24860 2.26073 2.27994 2.30407 2.34037 2.35306 2.38393 2.40351 2.41679 2.43120 2.43670 2.45247 2.46068 2.46394 2.49765 2.51132 2.51714 2.52263 2.52762 2.53505 2.53906 2.54666 2.55151 2.56004 2.57011 2.57925 2.59348 2.59756 2.60628 2.61348 2.64313 2.66302 2.67023 2.69190 2.70601 2.71569 2.71721 2.73922 2.75662 2.76083 2.76698 2.77172 2.78052 2.80223 2.80771 2.81973 2.82210 2.82499 2.82910 2.84429 2.85138 2.85916 2.86374 2.87454 2.88703 2.89913 2.90842 2.91324 2.91785 2.92740 2.93389 2.94508 2.95342 2.95927 2.97789 2.99539 3.01066 3.02456 3.02886 3.03795 3.03981 3.04798 3.06365 3.08818 3.11463 3.12079 3.14494 3.15864 3.18817 3.20790 3.21108 3.22991 3.23211 3.25848 3.31018 3.33404 3.34056 3.35879 3.36742 3.39102 3.40615 3.43419 3.47169 3.50134 3.53946 3.54709 3.56428 3.59752 3.59971 3.63006 3.65728 3.68230 3.70254 3.73790 3.78279 3.79180 3.80045 3.81647 3.84545 3.86390 3.89128 3.92082 3.92892 3.94355 3.96673 3.98116 3.99893 4.01555 4.05846 4.07373 4.10569 4.11061 4.13967 4.36508 4.40785 4.41357 4.45727 4.52184 4.67535 4.75782 4.93786 4.98492 5.00527 5.01414 5.03868 5.06927 5.08406 5.08880 5.09832 5.11136 5.16251 5.20765 5.28377 5.29584 5.31466 5.32817 5.35044 5.38710 5.65466 5.79819 5.83465 5.92277 7.98709 8.20078 17.26735 17.36919 17.42911 17.45118 17.52555 17.57726 23.57280 23.79728 23.80150 23.83980 23.85945 23.86823 23.88881 23.91835 23.93130 23.97638 24.02157 24.13051 35.51729 35.57223 35.63298 35.70418 35.71201 49.88386 49.89586 49.92455 49.95190 50.01504 50.03806 189.15724 189.31474 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.688213 -0.233729 -0.218761 -0.260689 -0.117609 -0.312543 -0.285790 -0.176000 -0.484192 -0.434402 -0.104292 -0.270879 -0.214614 -0.859493 0.495697 0.622502 -0.343658 0.207147 -0.235573 0.159081 0.120754 0.238647 -0.570680 -0.179256 -0.233644 0.199159 0.467898 0.226482 0.178860 0.176486 0.197047 0.185878 0.190929 0.190674 0.188243 0.205045 0.186949 0.410115 -0.00000 -0.1965 6.8730 -3.6184 7.7698 -139.3587 -159.4108 -161.0079 14.7575 -1.5814 0.0645 13.9004 -6.1517 -7.7487 14.7575 -1.5814 0.0645 130.1819 122.0638 19.8537 -32.2011 -12.4835 -108.1112 -30.1913 20.7691 5.2284 14.4833 -7230.5846 -2366.5591 -1755.6190 54.5355 94.3021 110.0030 31.0631 -85.3319 20.6103 -1823.9391 -1590.3566 -751.8033 -47.1154 -1.0184 40.9755 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2022-04-02T00:00:00.000 0 Electronic spectrum thifensulfuron_methyl CONF32 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1987.0260274 RMSD=2.521e-09 PG=C01[X(C12H13N5O6S2)] 0 -1.7029218442 -1.7716940214 -0.1498429203 0 -3.6954395721 2.0431710487 0.2600660202 0 -2.2898931984 -2.8503605013 0.6382208787 0 -1.4942517941 -1.9677851953 -1.5821280506 0 -1.3876738339 2.802623015 -1.2613696114 0 -0.7901608244 -0.9781878557 2.6097926759 0 -0.3479003714 0.8071984498 -1.4085612171 0 3.3526701337 -0.6904125925 -2.1786993321 0 -0.1670348119 -1.4267433592 0.4460500246 0 1.3307245894 -0.4752939716 1.9777360437 0 3.4878420685 0.2692303858 1.6930843861 0 2.2924215627 -0.6257652363 -0.1474313351 0 4.5067112463 0.1609076051 -0.4483673974 0 -2.6907345666 -0.3113543208 0.1659991171 0 -2.4288924767 0.9760122526 -0.2680060862 0 -3.8910392982 -0.4396936788 0.910992068 0 -4.5385573206 0.7580065761 1.0350352151 0 0.0531974445 -0.9676177019 1.7292778847 0 -1.2800540886 1.4884967186 -1.0348389621 0 2.4066595301 -0.2766759765 1.1356556662 0 4.5176957048 0.465924183 0.8535978487 0 3.3696899954 -0.3822390787 -0.8917294283 0 5.7711222634 1.0412181741 1.4274510054 0 -0.3043512931 3.421631147 -1.9991026265 0 2.1500448206 -1.2877733193 -2.7329534646 0 -4.2409799353 -1.3697464122 1.3335781502 0 0.5490253105 -1.2006002052 -0.2605874206 0 -5.4688893421 0.9550971658 1.5491548334 0 6.3707292786 1.5177164002 0.652024882 0 5.5411037524 1.7524584393 2.2220965884 0 6.3626960538 0.2302041922 1.8675299263 0 -0.5763076686 4.4717590127 -2.0761133712 0 0.6329429519 3.3058118836 -1.4529436661 0 -0.2212816147 2.9716975756 -2.9892601885 0 2.3868406399 -1.4605988767 -3.7805318457 0 1.3088461942 -0.6016465019 -2.6396166416 0 1.9319048653 -2.2332858914 -2.2345796962 0 1.4720894571 -0.1817879672 2.9385941404 Gaussian 16 2-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7029,-1.7717,-.1498;-3.6954,2.0432,.2601;-2.2899,-2.8504,.6382;-1.4943,-1.9678,-1.5821;-1.3877,2.8026,-1.2614;-.7902,-.9782,2.6098;-.3479,.8072,-1.4086;3.3527,-.6904,-2.1787;-.167,-1.4267,.4461;1.3307,-.4753,1.9777;3.4878,.2692,1.6931;2.2924,-.6258,-.1474;4.5067,.1609,-.4484;-2.6907,-.3114,.166;-2.4289,.976,-.268;-3.891,-.4397,.911;-4.5386,.758,1.035;.0532,-.9676,1.7293;-1.2801,1.4885,-1.0348;2.4067,-.2767,1.1357;4.5177,.4659,.8536;3.3697,-.3822,-.8917;5.7711,1.0412,1.4275;-.3044,3.4216,-1.9991;2.15,-1.2878,-2.733;-4.241,-1.3697,1.3336;.549,-1.2006,-.2606;-5.4689,.9551,1.5492;6.3707,1.5177,.652;5.5411,1.7525,2.2221;6.3627,.2302,1.8675;-.5763,4.4718,-2.0761;.6329,3.3058,-1.4529;-.2213,2.9717,-2.9893;2.3868,-1.4606,-3.7805;1.3088,-.6016,-2.6396;1.9319,-2.2333,-2.2346;1.4721,-.1818,2.9386; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 thifensulfuron_methyl CONF32 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1258 A 1108 A 1108 1621 1258 100 100 2728.2393169314 38 38 38 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 -0.0455455651 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.323349 0.000000 1.459144 5.105410 0.000000 1.460629 4.932208 2.518320 0.000000 4.717971 2.866586 6.031473 4.782368 0.000000 3.013034 4.805254 3.105048 4.364315 5.444029 0.000000 3.173506 3.939285 4.619350 3.007454 2.254887 4.419317 0.000000 5.553777 7.943293 6.666253 5.047795 5.959333 6.338416 4.065732 0.000000 1.683160 4.952225 2.563229 2.483493 4.721523 2.295925 2.909088 4.451945 0.000000 3.925590 5.878383 4.532562 4.783373 5.350349 2.269483 3.991188 4.627148 2.344057 0.000000 5.874162 7.536574 6.650324 6.368086 6.238392 4.549474 4.962110 3.991227 4.217766 2.299674 0.000000 4.156432 6.568391 5.153997 4.265943 5.151486 4.150759 3.258087 2.292238 2.653811 2.337486 2.370136 0.000000 6.510270 8.445121 7.512805 6.467480 6.510254 6.221474 4.990683 2.247355 5.016425 4.046927 2.373951 2.369071 0.000000 1.791123 2.561654 2.613469 2.689104 3.664997 3.166856 3.036326 6.493384 2.773370 4.413774 6.390921 5.002893 7.239040 0.000000 2.844448 1.738341 3.934679 3.356548 2.325385 3.845265 2.379053 6.313017 3.376257 4.613498 6.273210 4.987087 6.985666 1.383559 0.000000 2.772626 2.574215 2.906783 3.780913 4.636660 3.576499 4.414624 7.879110 3.880547 5.329731 7.454001 6.276151 8.528235 1.418526 2.352049 0.000000 3.980471 1.721358 4.270160 4.852554 4.402499 4.420940 4.851308 8.642770 4.922423 6.071094 8.068148 7.069323 9.185526 2.305039 2.489202 1.367169 0.000000 2.694734 5.027496 3.197687 3.789504 5.023425 1.219291 3.627242 5.122075 1.380570 1.391470 3.650738 2.941602 5.084240 3.225474 3.731971 4.062671 4.954186 0.000000 3.404538 2.796163 4.758633 3.505894 1.337844 4.428077 1.213568 5.245779 3.454051 4.443900 5.626812 4.245018 5.965995 2.582924 1.473263 3.784365 3.928847 3.930700 0.000000 4.558097 6.586650 5.378559 5.046118 5.442865 3.589549 3.903258 3.471464 2.902088 1.380646 1.333303 1.334626 2.666613 5.188917 5.188647 6.303813 7.022587 2.523603 4.628038 0.000000 6.686547 8.384246 7.575447 6.928147 6.693776 5.774342 5.376603 3.448076 5.069022 3.508043 1.343140 2.673142 1.337262 7.282748 7.055018 8.457557 9.062778 4.770074 6.182698 2.255545 0.000000 5.311532 7.558128 6.361073 5.162222 5.736941 5.469933 3.937303 1.323462 3.922890 3.521345 2.668264 1.331838 1.335813 6.152443 5.988108 7.481397 8.219061 4.267490 5.014006 2.246967 2.254654 0.000000 8.140127 9.590750 8.985947 8.420055 7.847335 6.966087 6.748346 4.674588 6.505051 4.724379 2.424849 4.166587 2.427422 8.661624 8.373713 9.788626 10.321032 6.068046 7.482113 3.625134 1.493770 3.629284 0.000000 5.687388 4.301567 7.087717 5.534938 1.449486 6.390331 2.680652 5.505903 5.431792 5.802994 6.160406 5.152993 6.015266 4.931295 3.673067 6.020200 5.850589 5.770110 2.370403 5.554617 6.334528 5.403173 7.370143 0.000000 4.663903 7.363630 5.789607 3.881715 5.604673 6.106193 3.518899 1.452703 3.936272 4.849949 4.878911 2.672723 3.587741 5.726296 5.671627 7.105792 7.944832 4.940726 4.728303 4.006782 4.641614 2.386971 5.987100 5.361072 0.000000 2.967126 3.619123 2.546071 4.050125 5.681881 3.700026 5.235884 8.394112 4.169890 5.679690 7.908867 6.740344 9.057612 2.210587 3.369172 1.079831 2.169104 4.331079 4.748267 6.739814 8.961834 7.990586 10.298726 7.039965 7.575526 0.000000 2.325872 5.367366 3.404266 2.551475 4.558307 3.175212 2.480640 3.435094 1.031125 2.479358 3.822810 1.839204 4.189540 3.386558 3.688589 4.654648 5.603416 2.063902 3.343088 2.500787 4.446241 3.004031 5.928366 5.011558 2.946771 5.051151 0.000000 4.950201 2.447607 5.041560 5.843451 5.288546 5.172334 5.915614 9.717228 5.916052 6.961641 8.984106 8.100338 10.204579 3.351889 3.541764 2.200524 1.081056 5.850019 4.950543 7.982012 10.022723 9.266438 11.241000 6.733972 9.023030 2.638017 6.643606 0.000000 8.754830 10.087492 9.699828 8.888087 8.093509 7.832033 7.063344 4.690151 7.173188 5.579538 3.309616 4.676135 2.554673 9.256989 8.864155 10.449996 10.942412 6.873759 7.834593 4.378081 2.140241 3.872886 1.089892 7.430348 6.094508 11.018636 6.489556 11.886881 0.000000 8.397717 9.447106 9.220581 8.820916 7.825940 6.905914 6.982518 5.488521 6.770858 4.769684 2.587606 4.671675 3.276336 8.732126 8.385960 9.771891 10.197922 6.144819 7.563432 3.888763 2.139001 4.355213 1.090978 7.400946 6.730142 10.306638 6.309130 11.059321 1.791231 0.000000 8.551701 10.345863 9.266519 8.857930 8.745032 7.292087 7.489846 5.126379 6.885017 5.082382 2.880406 4.621676 2.968646 9.227844 9.077928 10.320020 10.945727 6.423680 8.271558 4.054971 2.118407 4.116635 1.096071 8.341797 6.419901 10.736987 6.354121 11.858046 1.770651 1.765783 0.000000 6.630270 4.591814 7.994837 6.523371 2.026854 7.190645 3.731863 6.488097 6.428152 6.674114 6.955962 6.159073 6.860764 5.689995 4.349893 6.635707 6.258644 6.668141 3.237185 6.462290 7.111877 6.366707 8.020813 1.087501 6.405985 7.692789 6.061202 7.031844 8.026857 7.955622 9.038411 0.000000 5.738937 4.823231 7.128422 5.687923 2.091122 6.073196 2.684603 4.888092 5.161707 5.152982 5.221951 4.462682 5.089762 5.172204 4.025777 6.331147 6.278994 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2.568239 8.118310 6.399161 6.862220 6.822591 5.441579 4.139235 3.902862 1.789290 0.000000 4.215585 7.495222 5.143670 3.497818 6.109592 5.696741 3.889005 2.098131 3.498833 4.603863 4.910201 2.659000 3.943646 5.552062 5.760517 6.856987 7.842518 4.565482 5.060407 3.925838 4.848597 2.701268 6.234776 6.085588 1.090851 7.182058 2.622106 8.902482 6.488888 6.983870 6.521349 7.160577 5.742810 5.683098 1.787171 1.792904 0.000000 4.706054 6.231237 5.154174 5.694374 5.892763 2.420773 4.815415 5.475580 3.232556 1.014583 2.412047 3.223913 4.560469 5.003316 5.180777 5.739411 6.374529 2.023173 5.113933 2.032981 3.747327 4.279305 4.718154 6.365628 5.818013 6.051982 3.482067 7.169396 5.666867 4.561968 5.023440 7.141339 5.670372 6.924697 6.900636 5.596371 5.584067 0.000000 C12H13N5O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6487,-1.5748,.988;3.8064,1.5615,-1.0611;2.1975,-2.9133,.7971;1.4165,-1.0868,2.345;1.517,3.0087,-.1223;.8003,-2.1023,-1.8546;.3915,1.3374,.8898;-3.3776,.4813,2.1511;.1354,-1.4902,.256;-1.3039,-1.2962,-1.5839;-3.4302,-.4331,-1.7336;-2.2939,-.4257,.3464;-4.4757,.4841,.1903;2.7012,-.4544,.0688;2.4899,.8968,-.1409;3.9029,-.949,-.5;4.6022,.0371,-1.1386;-.0513,-1.6622,-1.101;1.3558,1.741,.2734;-2.3793,-.6989,-.9572;-4.4597,.1598,-1.1069;-3.3677,.1668,.8656;-5.6812,.4498,-1.9164;.4532,3.9321,.2194;-2.2076,.1644,2.9517;4.2173,-1.9803,-.4408;-.5779,-.9423,.7602;5.5456,-.0537,-1.6587;-6.2682,1.2478,-1.462;-5.4125,.7106,-2.9411;-6.3021,-.4527,-1.9544;.7689,4.8915,-.1839;-.4823,3.6103,-.2405;.3404,3.9882,1.3028;-2.4628,.498,3.9552;-1.3369,.7036,2.5797;-2.0247,-.911,2.9468;-1.4223,-1.4704,-2.5764; 0.3086083 0.1335918 0.1234622 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= 1108 RedAO= T EigKep= 2.92D-06 NBF= 1108 NBsUse= 1106 1.00D-06 EigRej= 6.97D-07 NBFU= 1106 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= 1226 1226 1226 1226 1226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1987.03011910471 -1987.16903048522 -0.138911380517 -1987.16545946529 0.003571019934 -1987.17194240873 -0.006482943444 -1987.17210031955 -0.000157910821 -1987.17211580650 -0.000015486943 -1987.17211845239 -0.000002645893 -1987.17211865004 -0.000000197647 -1987.17211868101 -0.000000030976 -1987.17211868303 -0.000000002015 -1987.17211868347 -0.000000000445 -1987.17211868347 0.000000000007 -1987.17211868 12 1.980840700364e+03 -1.013459513026e+04 3.438383627960e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321434430 LenY= 11319850608 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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7.40931 7.43043 7.44940 7.45878 7.49229 7.49520 7.50467 7.56971 7.59185 7.59463 7.62330 7.64087 7.71762 7.71900 7.83154 7.83563 7.87090 7.90364 7.92730 7.92860 7.93485 7.94720 7.98574 8.00336 8.01919 8.03448 8.07129 8.09186 8.10106 8.16373 8.19545 8.19835 8.22860 8.23978 8.28075 8.35469 8.44330 8.46817 8.51526 8.54131 8.73577 9.19174 10.31090 10.32671 10.36702 10.40462 10.43733 10.47762 10.50328 10.53949 10.57737 10.64536 10.66644 10.68568 10.71493 10.72838 10.75429 10.90565 10.98288 11.05290 11.17365 11.21079 11.27660 11.31246 11.46859 11.51664 11.79490 14.33944 14.36195 14.37427 14.38320 14.39517 14.40515 14.41096 14.42106 14.43815 14.45300 14.45728 14.47433 14.48893 14.49788 14.50590 14.51136 14.51790 14.53660 14.65741 14.67759 14.70068 14.77196 14.80631 14.86547 14.93552 15.02785 15.09016 15.09249 15.09691 15.22668 17.42787 17.87263 17.93733 17.97840 17.99534 18.25434 23.99341 24.29768 24.29805 24.42013 24.73826 25.03266 25.11221 25.16387 25.17977 25.25125 25.37602 25.52887 35.97251 36.14866 36.29835 36.30107 36.43271 50.07923 50.19101 50.22238 50.28332 50.47606 50.48366 189.64604 190.22973 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 1.250465 -0.178593 -0.658469 -0.619065 -0.555448 -0.802927 -0.666052 -0.663512 -0.618819 -0.992441 -1.007833 -0.953954 -1.061846 -0.042970 0.403487 0.128568 -0.513963 1.387268 0.547184 1.411166 0.684920 1.333708 -0.296937 -0.062155 -0.178097 0.190442 0.428684 0.191053 0.163015 0.163413 0.181673 0.161451 0.184420 0.177820 0.163932 0.250123 0.192923 0.277367 -0.00000 -0.2916 6.7516 -3.4603 7.5923 -138.3784 -158.1806 -159.7613 14.4088 -1.7873 0.0910 13.7284 -6.0738 -7.6545 14.4088 -1.7873 0.0910 125.7346 117.0834 22.0096 -29.8359 -12.1910 -104.3793 -30.3921 20.4636 5.1285 14.0806 -7205.3976 -2350.4196 -1747.0100 44.4311 89.4799 106.5430 27.2607 -84.3857 19.0990 -1812.2965 -1580.2994 -748.8508 -44.5456 -1.0297 38.8066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2022-04-02T00:00:00.000 0 Single Point thifensulfuron_methyl CONF32 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1987.1721187 RMSD=4.990e-09 Dipole=0.2419028,2.97722,-0.0062509 Quadrupole=9.3928424,-3.9250289,-5.4678135,-10.7450274,3.5318956,-0.5600101 PG=C01 [X(C12H13N5O6S2)] 0 -1.7029218442 -1.7716940214 -0.1498429203 0 -3.6954395721 2.0431710487 0.2600660202 0 -2.2898931984 -2.8503605013 0.6382208787 0 -1.4942517941 -1.9677851953 -1.5821280506 0 -1.3876738339 2.802623015 -1.2613696114 0 -0.7901608244 -0.9781878557 2.6097926759 0 -0.3479003714 0.8071984498 -1.4085612171 0 3.3526701337 -0.6904125925 -2.1786993321 0 -0.1670348119 -1.4267433592 0.4460500246 0 1.3307245894 -0.4752939716 1.9777360437 0 3.4878420685 0.2692303858 1.6930843861 0 2.2924215627 -0.6257652363 -0.1474313351 0 4.5067112463 0.1609076051 -0.4483673974 0 -2.6907345666 -0.3113543208 0.1659991171 0 -2.4288924767 0.9760122526 -0.2680060862 0 -3.8910392982 -0.4396936788 0.910992068 0 -4.5385573206 0.7580065761 1.0350352151 0 0.0531974445 -0.9676177019 1.7292778847 0 -1.2800540886 1.4884967186 -1.0348389621 0 2.4066595301 -0.2766759765 1.1356556662 0 4.5176957048 0.465924183 0.8535978487 0 3.3696899954 -0.3822390787 -0.8917294283 0 5.7711222634 1.0412181741 1.4274510054 0 -0.3043512931 3.421631147 -1.9991026265 0 2.1500448206 -1.2877733193 -2.7329534646 0 -4.2409799353 -1.3697464122 1.3335781502 0 0.5490253105 -1.2006002052 -0.2605874206 0 -5.4688893421 0.9550971658 1.5491548334 0 6.3707292786 1.5177164002 0.652024882 0 5.5411037524 1.7524584393 2.2220965884 0 6.3626960538 0.2302041922 1.8675299263 0 -0.5763076686 4.4717590127 -2.0761133712 0 0.6329429519 3.3058118836 -1.4529436661 0 -0.2212816147 2.9716975756 -2.9892601885 0 2.3868406399 -1.4605988767 -3.7805318457 0 1.3088461942 -0.6016465019 -2.6396166416 0 1.9319048653 -2.2332858914 -2.2345796962 0 1.4720894571 -0.1817879672 2.9385941404