Gaussian 16 GINC-DEPAZ10 ALCAMI Optimization thifensulfuron-methyl CONF33 octanol EM64L-G16RevC.01 8-Sep-2024 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:-1.6824,-1.7283,.0079;-3.6354,2.0598,.374;-1.4012,-2.1222,1.3705;-2.3295,-2.6613,-.8874;-1.3598,2.5054,1.9556;-.9962,-.5887,-2.6314;-.2494,.5931,1.6063;3.5648,-1.0987,1.6804;-.2089,-1.293,-.621;1.1732,-.2027,-2.1396;3.3153,.5367,-1.9105;2.3181,-.699,-.1791;4.5188,.0862,.0588;-2.6514,-.2494,-.0244;-2.3845,.9232,.6426;-3.8664,-.221,-.7448;-4.5014,.9766,-.6085;-.0823,-.7,-1.8472;-1.2141,1.2955,1.449;2.3049,-.1262,-1.3744;4.4033,.6175,-1.1495;3.4495,-.5629,.4918;5.578,1.3359,-1.7103;-.273,3.0336,2.7209;2.4585,-1.8154,2.2326;-4.2526,-1.0384,-1.3332;.595,-1.2582,.0185;-5.4423,1.2683,-1.0501;6.1411,.6596,-2.3581;5.2653,2.1821,-2.319;6.2454,1.6751,-.9218;-.5912,4.0202,3.0441;-.0653,2.4154,3.5939;.6273,3.1243,2.1132;2.1687,-2.6559,1.6018;1.6045,-1.1594,2.3974;2.8057,-2.1935,3.1902;1.2401,.2443,-3.0456; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479574/Gau-1919150.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479574/" chk=opt-b3lyp-pople.chk #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 CONF33 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 1.446 1.6602 1.7684 1.7113 1.6996 1.3197 1.4303 1.2094 1.2036 1.3089 1.4291 1.3679 1.0279 1.3816 1.3682 1.0125 1.322 1.3302 1.3255 1.3224 1.325 1.3237 1.3752 1.4128 1.4693 1.3623 1.0787 1.0796 1.4868 1.0927 1.0883 1.0873 1.0859 1.0898 1.09 1.0902 1.0894 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 119.6531 104.8205 110.5872 109.3808 106.4419 105.076 92.2834 117.3864 119.2049 122.3752 117.8624 118.0736 130.7954 114.097 114.9036 115.0647 114.9319 115.1194 126.7166 119.8289 113.3963 110.3856 120.0034 129.5624 111.5617 124.8043 123.634 112.372 120.5539 127.0734 123.4454 121.0876 115.4585 124.987 110.7957 124.2104 115.6855 119.2336 125.0805 124.6555 117.3782 117.957 119.601 115.2537 125.1451 109.3755 111.0776 111.2362 107.3188 107.8586 109.8394 105.7869 111.3422 111.1009 109.4382 109.4173 109.6666 111.6488 111.3074 105.5247 110.0871 109.062 109.0651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -171.6385 -6.7444 58.8975 -136.2084 -55.0249 109.8692 50.946 -126.0868 -177.6106 5.3566 -61.6457 121.3215 0.2499 177.9504 -0.3059 179.981 1.6956 -177.3781 -179.796 -60.9951 61.5574 -0.3558 179.7668 59.3787 -64.0866 177.7342 -8.9965 169.9506 -173.8603 5.0868 174.3483 -4.6258 -0.1135 -179.0877 -173.2994 6.4964 1.1267 -179.0775 179.209 -0.5732 0.2942 179.1583 -179.4274 0.3477 -179.6704 0.1941 0.1704 -178.6877 179.4363 -0.4334 -177.3351 5.2482 -0.1396 -177.5564 177.3227 -2.7296 -0.086 179.8617 4.6545 -174.4279 -178.1418 2.7758 0.2764 179.9667 -179.6721 0.0182 -82.6056 35.671 158.3541 96.3366 -145.3869 -22.7037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2741.1114164262 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= 1.11D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.46D-07 NBFU= 643 Berny optimization. local minimum Step number 25 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00243 0.00347 0.01004 0.01098 0.01278 0.01365 0.01501 0.01666 0.01809 0.01906 0.01960 0.02029 0.02176 0.02371 0.02453 0.02598 0.02679 0.02703 0.02779 0.03313 0.03672 0.04303 0.04938 0.05194 0.06992 0.07296 0.07637 0.08050 0.10209 0.10279 0.10679 0.10752 0.10976 0.11418 0.13033 0.14065 0.15501 0.15919 0.15983 0.15997 0.16001 0.16008 0.16019 0.16031 0.16057 0.16073 0.16179 0.16485 0.20147 0.21588 0.22515 0.22745 0.22896 0.23521 0.24711 0.24899 0.24983 0.25015 0.25024 0.25156 0.25253 0.25294 0.25797 0.26582 0.27622 0.29805 0.30684 0.33469 0.34029 0.34419 0.34528 0.34775 0.34822 0.34864 0.35029 0.35128 0.35195 0.35286 0.35434 0.36105 0.36206 0.36655 0.37738 0.40741 0.41305 0.42730 0.43291 0.44461 0.45576 0.46854 0.50161 0.50798 0.51676 0.55050 0.55668 0.59470 0.60046 0.60951 0.61210 0.61750 0.64007 0.67446 0.85736 0.89519 0.97806 1.01375 1.03504 -1.45794525e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 2.76017 2.75738 3.18084 3.38475 3.28501 3.25291 2.52816 2.73915 2.30412 2.29332 2.50093 2.74526 2.60899 1.94856 2.62948 2.60910 1.91728 2.51940 2.53835 2.52219 2.51669 2.52693 2.52455 2.61455 2.68062 2.78404 2.58357 2.04059 2.04290 2.82282 2.07120 2.06187 2.05946 2.05508 2.06124 2.06164 2.06139 2.05894 2.05568 2.08049 1.81762 1.94031 1.90427 1.86044 1.84801 1.60609 2.03254 2.06844 2.14441 2.02188 2.04113 2.28834 1.98157 2.01241 2.00468 2.00446 2.00733 2.21295 2.07777 1.99223 1.91562 2.10918 2.25816 1.94890 2.16234 2.17191 1.96192 2.09385 2.22739 2.16277 2.10496 2.01545 2.16651 1.94670 2.16996 2.02185 2.07367 2.18764 2.17592 2.04787 2.05920 2.08345 2.01342 2.18631 1.89910 1.93202 1.93578 1.87868 1.88934 1.92728 1.83539 1.92067 1.91981 1.93166 1.93138 1.92326 1.92592 1.92562 1.82609 1.93081 1.92390 1.92907 -2.95801 -0.23794 1.08592 -2.47719 -0.91043 1.80965 0.96331 -2.15358 -3.02641 0.13989 -1.00011 2.16619 0.00314 3.12394 -0.00507 -3.14008 0.00287 -3.13169 3.14121 -1.06107 1.06108 0.00177 -3.13844 1.05395 -1.08502 3.12308 -0.22058 2.92168 -2.93634 0.20591 3.05312 -0.08912 -0.04098 3.09997 -3.09649 0.03670 -0.00306 3.13013 3.13020 -0.00237 -0.00494 3.11447 -3.12565 0.00667 3.13878 -0.00434 0.00693 -3.11235 3.13816 -0.00195 -3.11852 0.04617 -0.00060 -3.11910 3.11673 -0.03386 -0.00318 3.12942 0.02323 -3.11131 3.13950 0.00496 0.00555 3.13994 -3.12699 0.00740 -1.44034 0.62078 2.76644 1.68060 -2.54147 -0.39580 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 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-0.00059 -0.00054 0.00007 0.00005 0.00004 0.00002 0.00007 0.00008 0.00007 0.00010 0.00010 0.00009 2.76018 2.75739 3.18084 3.38476 3.28503 3.25293 2.52818 2.73915 2.30412 2.29332 2.50094 2.74527 2.60900 1.94854 2.62949 2.60910 1.91728 2.51941 2.53837 2.52219 2.51670 2.52694 2.52456 2.61455 2.68061 2.78401 2.58357 2.04059 2.04289 2.82282 2.07120 2.06187 2.05946 2.05508 2.06124 2.06164 2.06140 2.05895 2.05568 2.08051 1.81761 1.94030 1.90429 1.86043 1.84798 1.60608 2.03252 2.06841 2.14447 2.02194 2.04117 2.28835 1.98155 2.01242 2.00467 2.00444 2.00731 2.21295 2.07777 1.99223 1.91562 2.10920 2.25814 1.94890 2.16233 2.17192 1.96192 2.09387 2.22738 2.16278 2.10496 2.01544 2.16651 1.94671 2.16994 2.02184 2.07365 2.18766 2.17593 2.04786 2.05919 2.08344 2.01341 2.18633 1.89910 1.93201 1.93577 1.87868 1.88935 1.92729 1.83539 1.92068 1.91981 1.93166 1.93138 1.92325 1.92594 1.92560 1.82609 1.93079 1.92391 1.92908 -2.95834 -0.23786 1.08556 -2.47715 -0.91078 1.80969 0.96354 -2.15332 -3.02616 0.14017 -0.99985 2.16648 0.00324 3.12402 -0.00516 -3.14016 0.00274 -3.13177 3.14131 -1.06097 1.06118 0.00197 -3.13826 1.05344 -1.08551 3.12260 -0.22040 2.92190 -2.93657 0.20573 3.05339 -0.08888 -0.04098 3.09993 -3.09673 0.03647 -0.00303 3.13018 3.13019 -0.00239 -0.00488 3.11456 -3.12571 0.00663 3.13884 -0.00427 0.00689 -3.11241 3.13814 -0.00199 -3.11858 0.04614 -0.00068 -3.11915 3.11672 -0.03384 -0.00317 3.12945 0.02266 -3.11183 3.13891 0.00442 0.00561 3.13999 -3.12695 0.00742 -1.44027 0.62086 2.76651 1.68070 -2.54137 -0.39571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001657 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.065717e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 1.4606 1.4591 1.6832 1.7911 1.7384 1.7214 1.3378 1.4495 1.2193 1.2136 1.3234 1.4527 1.3806 1.0311 1.3915 1.3807 1.0146 1.3332 1.3432 1.3347 1.3318 1.3372 1.3359 1.3836 1.4185 1.4732 1.3672 1.0798 1.0811 1.4938 1.096 1.0911 1.0898 1.0875 1.0908 1.091 1.0908 1.0895 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 119.2032 104.1418 111.1717 109.1069 106.5952 105.883 92.0222 116.4561 118.5127 122.8658 115.8452 116.9484 131.1124 113.5353 115.3029 114.86 114.847 115.0116 126.7924 119.0476 114.1465 109.757 120.8469 129.3832 111.6635 123.8927 124.4415 112.4098 119.9689 127.62 123.9177 120.6055 115.4768 124.1317 111.5375 124.3294 115.8432 118.8123 125.3425 124.6708 117.3342 117.9834 119.3732 115.3604 125.2663 108.8103 110.6964 110.9121 107.6402 108.2512 110.4251 105.1599 110.0464 109.9972 110.6761 110.6599 110.1949 110.3472 110.3301 104.6273 110.6272 110.2313 110.5277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -169.4816 -13.6327 62.2187 -141.9324 -52.1637 103.6852 55.1933 -123.3909 -173.4006 8.0153 -57.3022 124.1136 0.1801 178.9888 -0.2904 -179.9131 0.1642 -179.4326 179.9781 -60.7949 60.7956 0.1013 -179.8193 60.3868 -62.1672 178.9395 -12.6381 167.4 -168.24 11.798 174.9307 -5.1059 -2.348 177.6154 -177.4157 2.103 -0.1754 179.3433 179.347 -0.136 -0.2831 178.4462 -179.0865 0.3824 179.8391 -0.2488 0.3972 -178.3246 179.8033 -0.112 -178.6781 2.6452 -0.0345 -178.7112 178.5754 -1.9399 -0.1821 179.3026 1.3307 -178.2652 179.8801 0.2842 0.3179 179.9052 -179.1634 0.424 -82.5253 35.5681 158.5055 96.2913 -145.6153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0448600456 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:-1.6824,-1.7283,.0079;-3.6354,2.0598,.374;-1.4012,-2.1222,1.3705;-2.3295,-2.6613,-.8874;-1.3598,2.5054,1.9556;-.9962,-.5887,-2.6314;-.2494,.5931,1.6063;3.5648,-1.0987,1.6804;-.2089,-1.293,-.621;1.1732,-.2027,-2.1396;3.3153,.5367,-1.9105;2.3181,-.6991,-.1791;4.5188,.0862,.0588;-2.6514,-.2494,-.0244;-2.3845,.9232,.6426;-3.8664,-.221,-.7448;-4.5014,.9766,-.6085;-.0823,-.7,-1.8472;-1.2141,1.2955,1.449;2.3049,-.1262,-1.3744;4.4033,.6175,-1.1495;3.4495,-.5629,.4918;5.578,1.3359,-1.7103;-.2729,3.0336,2.7209;2.4585,-1.8154,2.2326;-4.2526,-1.0384,-1.3332;.595,-1.2582,.0185;-5.4423,1.2683,-1.0501;6.1411,.6596,-2.3581;5.2654,2.1821,-2.319;6.2454,1.6751,-.9218;-.5912,4.0202,3.0441;-.0653,2.4154,3.594;.6273,3.1243,2.1132;2.1687,-2.6559,1.6018;1.6045,-1.1594,2.3974;2.8057,-2.1935,3.1902;1.2401,.2443,-3.0456; 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0.3085243 0.1336294 0.1234919 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= 656 656 656 656 656 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 1.50589115e-01 2.56676210e+00 -1.53655132e+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 -0.003136172 0.007488099 -0.001865305 -0.005095678 0.014970151 0.003416763 0.004217703 -0.006539837 0.015577877 -0.006625164 -0.011999751 -0.008807953 -0.004779238 0.012006026 0.003589826 -0.011999671 0.002956465 -0.013122505 0.015255427 -0.008628388 0.003436824 0.007618917 -0.001990114 0.010025813 0.005608918 -0.004512891 0.002556632 -0.001004097 0.001657838 -0.005692804 -0.000210053 0.005410683 -0.011485099 -0.008498263 -0.005275807 0.004146651 0.010827601 0.001369529 0.006310038 -0.003501554 -0.001532131 -0.001594254 0.008060688 -0.000557619 0.004117684 -0.002846735 -0.004952359 -0.003213631 -0.008086672 -0.001526768 -0.005634432 0.005832292 -0.000076511 0.004456673 -0.009365973 -0.005058021 -0.007604410 -0.001213332 -0.000661687 -0.000379735 0.007913224 0.004736327 -0.003661239 -0.001152309 0.000518984 -0.001718899 0.003733492 0.002876228 -0.001258815 0.007700304 0.005970309 0.006780606 -0.009155250 -0.006502086 0.006721038 0.001136983 -0.001398809 -0.000138781 0.000872471 0.001062015 0.002467972 -0.000886898 0.000722889 -0.000333261 0.000597780 -0.001955581 -0.001227782 -0.001258837 0.001302143 -0.001201970 0.000842022 0.000184415 0.001831877 -0.001502944 0.001326491 -0.000067127 -0.000850144 -0.002442725 -0.000021749 0.000310321 -0.001421221 -0.002078496 0.000477491 0.000055989 -0.002115320 -0.000744281 0.001897080 -0.001505145 0.001791029 -0.000012676 0.001087746 -0.000883398 0.000533321 -0.001795308 0.015577877 0.005453225 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1987.02602137173 -1987.02602727763 -0.000005905897 -1987.02602704596 0.000000231669 -1987.02602741224 -0.000000366279 -1987.02602741477 -0.000000002532 -1987.02602741623 -0.000000001462 -1987.02602741619 0.000000000038 -1987.02602741645 -0.000000000255 -1987.02602741614 0.000000000313 -1987.02602741637 -0.000000000230 -1987.02602742 10 1.981427430941e+03 -1.013409864709e+04 3.437382792079e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414670034 LenY= 1414221804 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) PT212217.800S Mon Sep 9 07:26:02 2024 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 0.777113 -0.184511 -0.257473 -0.214938 -0.115907 -0.316105 -0.295068 -0.162427 -0.565145 -0.429283 -0.113905 -0.290850 -0.225016 -0.945906 0.322504 0.636869 -0.402336 0.238120 -0.011227 0.169403 0.130390 0.260669 -0.576488 -0.188977 -0.240023 0.194922 0.494299 0.221551 0.195165 0.175394 0.177241 0.183702 0.188218 0.190261 0.184435 0.201355 0.186232 0.407743 -0.00000 -89.10263 -88.91298 -19.18909 -19.18598 -19.14573 -19.14524 -19.13486 -19.12731 -14.38284 -14.37474 -14.34057 -14.33042 -14.32798 -10.34755 -10.33450 -10.32734 -10.31939 -10.27806 -10.24915 -10.24445 -10.22871 -10.22686 -10.22287 -10.20820 -10.17119 -8.16295 -7.99862 -6.12618 -6.12519 -6.12408 -5.96139 -5.95743 -5.95504 -1.15433 -1.13244 -1.11990 -1.09562 -1.04633 -1.04565 -1.03942 -0.98069 -0.94981 -0.92501 -0.92439 -0.90056 -0.79728 -0.79234 -0.77051 -0.73802 -0.73500 -0.72191 -0.69856 -0.65934 -0.63910 -0.62683 -0.60459 -0.59377 -0.58919 -0.57584 -0.56139 -0.54839 -0.52957 -0.51629 -0.51384 -0.50372 -0.50248 -0.49234 -0.48442 -0.48042 -0.47198 -0.46580 -0.45614 -0.45209 -0.43556 -0.43350 -0.43032 -0.42408 -0.42014 -0.40388 -0.40162 -0.39945 -0.39399 -0.39040 -0.38021 -0.37447 -0.36962 -0.35799 -0.34876 -0.34214 -0.34038 -0.33381 -0.32303 -0.31454 -0.30824 -0.30500 -0.29926 -0.29396 -0.29139 -0.28312 -0.27515 -0.09492 -0.05962 -0.04384 -0.01199 -0.00802 -0.00438 0.00490 0.00862 0.01609 0.01789 0.02489 0.02779 0.02869 0.03111 0.03553 0.04112 0.04250 0.04360 0.04581 0.05172 0.05519 0.05800 0.06296 0.06328 0.07172 0.07261 0.07792 0.07979 0.08261 0.08797 0.08829 0.08933 0.09325 0.09586 0.10075 0.10242 0.10503 0.10793 0.11097 0.11216 0.11612 0.12422 0.12495 0.13041 0.13302 0.13631 0.13774 0.14199 0.14354 0.14643 0.14922 0.15674 0.15838 0.16386 0.16442 0.16532 0.16691 0.17037 0.17402 0.18054 0.18263 0.18653 0.19073 0.19300 0.19555 0.19872 0.19956 0.20388 0.20706 0.20792 0.20960 0.21255 0.21503 0.22085 0.22102 0.22315 0.22672 0.22958 0.23347 0.23761 0.23930 0.24242 0.24515 0.24893 0.25381 0.25553 0.25731 0.26166 0.26284 0.26462 0.26800 0.27142 0.27472 0.28110 0.28362 0.28571 0.28747 0.29237 0.29431 0.29631 0.29953 0.30561 0.30697 0.31280 0.31449 0.31624 0.31798 0.32341 0.32737 0.32900 0.33449 0.33815 0.34111 0.34749 0.34875 0.35155 0.35217 0.35613 0.36088 0.36721 0.36936 0.37453 0.37879 0.38110 0.38654 0.38751 0.39276 0.39664 0.40183 0.40731 0.40871 0.41231 0.42165 0.42305 0.42675 0.43520 0.43862 0.44189 0.44763 0.45197 0.45433 0.45866 0.46267 0.46827 0.47341 0.48390 0.49053 0.49968 0.50347 0.51259 0.51879 0.52665 0.52938 0.53435 0.53637 0.55620 0.55759 0.56212 0.57151 0.57367 0.58044 0.58246 0.59512 0.59985 0.60541 0.61525 0.62395 0.63145 0.63909 0.64928 0.64989 0.65325 0.66110 0.66982 0.67696 0.68187 0.69134 0.69252 0.69555 0.70746 0.71892 0.72665 0.72978 0.73626 0.73836 0.74433 0.74563 0.75361 0.75671 0.76053 0.76767 0.77625 0.78576 0.79304 0.79997 0.80166 0.81704 0.81949 0.83167 0.83564 0.84421 0.85172 0.85967 0.86526 0.88171 0.88487 0.89161 0.89727 0.90548 0.91246 0.92127 0.92976 0.93536 0.93773 0.94821 0.95061 0.95416 0.95698 0.96219 0.97299 0.98275 0.98932 0.99942 1.00209 1.01081 1.01593 1.01996 1.02195 1.03284 1.03824 1.05247 1.05779 1.06439 1.06659 1.06791 1.07941 1.08339 1.08808 1.09354 1.10237 1.10687 1.12249 1.13370 1.14286 1.15401 1.16695 1.17133 1.17669 1.17906 1.18290 1.19474 1.20213 1.21475 1.22142 1.22727 1.23649 1.24045 1.24964 1.26070 1.26994 1.27755 1.28295 1.30154 1.31548 1.31842 1.33134 1.33644 1.34694 1.35727 1.36016 1.36207 1.37008 1.38330 1.39096 1.39768 1.41900 1.42750 1.43761 1.44876 1.46057 1.46313 1.47413 1.48477 1.49935 1.53234 1.53522 1.53687 1.54038 1.55156 1.55437 1.56860 1.57479 1.58468 1.59711 1.60649 1.61507 1.62835 1.63723 1.64277 1.65052 1.65741 1.66599 1.67026 1.67363 1.68400 1.68622 1.70219 1.71002 1.71594 1.72327 1.73067 1.73884 1.75060 1.75452 1.76160 1.77848 1.78109 1.78939 1.79362 1.79724 1.81372 1.81872 1.82645 1.84590 1.84991 1.85794 1.87011 1.89197 1.91150 1.91636 1.92560 1.92905 1.94036 1.95365 1.96848 1.97689 1.98573 2.01144 2.02799 2.03857 2.05204 2.06128 2.06565 2.07168 2.08447 2.10116 2.11329 2.12112 2.12547 2.12867 2.14515 2.15028 2.15830 2.17409 2.18578 2.19748 2.21056 2.22575 2.24863 2.26058 2.27996 2.30439 2.34003 2.35314 2.38396 2.40390 2.41719 2.43103 2.43657 2.45251 2.46064 2.46399 2.49763 2.51132 2.51703 2.52254 2.52762 2.53508 2.53899 2.54642 2.55112 2.55992 2.57025 2.57893 2.59366 2.59694 2.60619 2.61389 2.64310 2.66303 2.67022 2.69219 2.70663 2.71568 2.71728 2.73861 2.75667 2.76080 2.76690 2.77164 2.78036 2.80218 2.80772 2.81979 2.82225 2.82521 2.82911 2.84422 2.85132 2.85909 2.86353 2.87458 2.88715 2.89932 2.90918 2.91358 2.91790 2.92735 2.93429 2.94516 2.95335 2.95923 2.97791 2.99537 3.01072 3.02456 3.02894 3.03792 3.03982 3.04797 3.06359 3.08817 3.11462 3.12077 3.14509 3.15864 3.18819 3.20781 3.21107 3.22989 3.23209 3.25860 3.31019 3.33401 3.34058 3.35881 3.36743 3.39101 3.40615 3.43419 3.47163 3.50135 3.53941 3.54710 3.56440 3.59753 3.59973 3.63027 3.65751 3.68248 3.70252 3.73761 3.78279 3.79177 3.79997 3.81650 3.84546 3.86449 3.89127 3.92089 3.92884 3.94358 3.96664 3.98116 3.99891 4.01560 4.05846 4.07374 4.10569 4.11061 4.13957 4.36504 4.40810 4.41357 4.45718 4.52184 4.67532 4.75782 4.93799 4.98483 5.00526 5.01417 5.03870 5.06927 5.08404 5.08881 5.09835 5.11133 5.16252 5.20764 5.28376 5.29587 5.31465 5.32812 5.35045 5.38715 5.65465 5.79818 5.83466 5.92279 7.98707 8.20072 17.26735 17.36916 17.42909 17.45117 17.52553 17.57727 23.57280 23.79729 23.80150 23.83974 23.85949 23.86822 23.88881 23.91835 23.93127 23.97642 24.02157 24.13051 35.51726 35.57220 35.63300 35.70410 35.71205 49.88385 49.89587 49.92453 49.95191 50.01504 50.03806 189.15722 189.31468 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 0.688196 -0.233491 -0.260616 -0.218783 -0.117609 -0.312592 -0.285698 -0.175937 -0.484206 -0.434084 -0.104586 -0.270690 -0.214497 -0.859385 0.496502 0.622243 -0.343743 0.207055 -0.236460 0.159255 0.119895 0.238440 -0.570070 -0.179257 -0.233350 0.199162 0.467815 0.226483 0.196790 0.176633 0.178806 0.185882 0.190673 0.190933 0.186931 0.205089 0.188249 0.410025 -0.00000 7.84809905e-02 2.70430035e+00 -1.42499814e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1995 6.8736 -3.6220 7.7721 -139.4087 -159.4235 -160.9773 -14.7750 1.5899 0.0562 13.8612 -6.1537 -7.7075 -14.7750 1.5899 0.0562 -130.3265 122.0118 19.8318 32.2532 -12.4179 -108.1713 30.2855 20.7771 5.2351 -14.4841 -7230.3787 -2367.3852 -1756.0734 -54.8038 -94.0478 -110.0942 31.1297 85.3523 20.4250 -1823.8305 -1589.1190 -751.8622 -47.0611 0.8801 -40.9667 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 3.582E-9 6.105E-6 8.6311122,-4.3502752,-4.280837,-9.8404318,-6.8534483,1.5407695 C01 [X(C12H13N5O6S2)] 0.2279184 3.0048884 0.5183806 -0.000000453 -0.000008634 -0.000006622 0.000000845 -0.000003974 0.000003193 -0.000003753 -0.000000555 -0.000014110 0.000005351 0.000008656 0.000008906 -0.000000027 -0.000012753 0.000012632 -0.000000994 0.000006269 0.000005878 -0.000000146 -0.000002721 0.000005060 0.000001658 -0.000026042 -0.000012052 0.000004924 0.000011593 -0.000009035 -0.000003232 -0.000006460 -0.000004519 0.000001857 0.000006359 0.000015305 0.000010768 -0.000001202 -0.000011932 -0.000011998 -0.000007425 -0.000008342 -0.000003280 0.000004124 0.000010209 -0.000003451 -0.000000120 -0.000008738 0.000001660 -0.000000695 0.000000964 0.000001575 0.000005736 0.000005099 0.000001248 0.000004299 -0.000000602 0.000007825 0.000009765 -0.000004206 -0.000007787 0.000001218 0.000000512 -0.000000492 0.000001272 -0.000005435 -0.000004011 0.000010404 0.000006939 -0.000004907 0.000002098 -0.000003227 0.000003751 -0.000001868 0.000001243 0.000002557 0.000008170 -0.000004075 -0.000002618 0.000004922 -0.000000113 -0.000005995 -0.000001086 -0.000000413 0.000000734 0.000006467 0.000003662 0.000002766 -0.000000287 0.000003551 0.000001538 -0.000001060 -0.000000087 0.000000784 0.000001769 0.000000399 0.000003092 -0.000003825 0.000005702 0.000000080 -0.000004903 0.000004583 0.000001258 -0.000003866 0.000005310 0.000001930 -0.000005093 -0.000002292 -0.000001647 -0.000004017 -0.000002651 -0.000002055 -0.000003865 -0.000001823 0.000000645 0.000007331 0.000001124 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:-1.699,-1.7829,-.0445;-3.688,2.028,.416;-1.3785,-2.2382,1.3059;-2.3551,-2.7018,-.9687;-1.261,2.5096,1.8636;-1.0026,-.4887,-2.6747;-.2283,.5288,1.5566;3.5099,-1.0554,1.7402;-.2127,-1.3231,-.687;1.1653,-.0944,-2.1314;3.3433,.602,-1.8867;2.2919,-.626,-.1535;4.5284,.1096,.1105;-2.6973,-.2963,-.006;-2.3919,.8906,.6359;-3.9539,-.2933,-.6643;-4.5998,.9021,-.5134;-.0919,-.6339,-1.8771;-1.1819,1.2608,1.3905;2.3062,-.0457,-1.3554;4.4379,.6492,-1.1096;3.4265,-.5152,.5349;5.6449,1.3313,-1.6657;-.1177,2.9893,2.6146;2.3516,-1.7556,2.268;-4.3434,-1.1319,-1.2221;.5588,-1.2252,-.0099;-5.5664,1.1842,-.9069;6.1841,.6266,-2.3091;5.3564,2.1857,-2.2799;6.3162,1.6465,-.867;-.3746,4.0052,2.9057;.0402,2.3647,3.4948;.7723,2.983,1.9837;2.0881,-2.5939,1.6216;1.5101,-1.0712,2.3711;2.6703,-2.118,3.2429;1.2318,.3722,-3.0299; Gaussian 16 GINC-DEPAZ10 ALCAMI Optimization thifensulfuron-methyl CONF33 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:-1.699,-1.7829,-.0445;-3.688,2.028,.416;-1.3785,-2.2382,1.3059;-2.3551,-2.7018,-.9687;-1.261,2.5096,1.8636;-1.0026,-.4887,-2.6747;-.2283,.5288,1.5566;3.5099,-1.0554,1.7402;-.2127,-1.3231,-.687;1.1653,-.0944,-2.1314;3.3433,.602,-1.8867;2.2919,-.626,-.1535;4.5284,.1096,.1105;-2.6973,-.2963,-.006;-2.3919,.8906,.6359;-3.9539,-.2933,-.6643;-4.5998,.9021,-.5134;-.0919,-.6339,-1.8771;-1.1819,1.2608,1.3905;2.3062,-.0457,-1.3554;4.4379,.6492,-1.1096;3.4265,-.5152,.5349;5.6449,1.3313,-1.6657;-.1177,2.9893,2.6146;2.3516,-1.7556,2.268;-4.3434,-1.1319,-1.2221;.5588,-1.2252,-.0099;-5.5664,1.1842,-.9069;6.1841,.6266,-2.3091;5.3564,2.1857,-2.2799;6.3162,1.6465,-.867;-.3746,4.0052,2.9057;.0402,2.3647,3.4948;.7723,2.983,1.9837;2.0881,-2.5939,1.6216;1.5101,-1.0712,2.3711;2.6703,-2.118,3.2429;1.2317,.3722,-3.0299; Optimization thifensulfuron-methyl CONF33 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: "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 1.4606 1.4591 1.6832 1.7911 1.7384 1.7214 1.3378 1.4495 1.2193 1.2136 1.3234 1.4527 1.3806 1.0311 1.3915 1.3807 1.0146 1.3332 1.3432 1.3347 1.3318 1.3372 1.3359 1.3836 1.4185 1.4732 1.3672 1.0798 1.0811 1.4938 1.096 1.0911 1.0898 1.0875 1.0908 1.091 1.0908 1.0895 1.0878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 119.2032 104.1418 111.1717 109.1069 106.5952 105.883 92.0222 116.4561 118.5127 122.8658 115.8452 116.9484 131.1124 113.5353 115.3029 114.86 114.847 115.0116 126.7924 119.0476 114.1465 109.757 120.8469 129.3832 111.6635 123.8927 124.4415 112.4098 119.9689 127.62 123.9177 120.6055 115.4768 124.1317 111.5375 124.3294 115.8432 118.8123 125.3425 124.6708 117.3342 117.9834 119.3732 115.3604 125.2663 108.8103 110.6964 110.9121 107.6402 108.2512 110.4251 105.1599 110.0464 109.9972 110.6761 110.6599 110.1949 110.3472 110.3301 104.6273 110.6272 110.2313 110.5277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -169.4816 -13.6327 62.2187 -141.9324 -52.1637 103.6852 55.1933 -123.3909 -173.4006 8.0153 -57.3022 124.1136 0.1801 178.9888 -0.2904 -179.9131 0.1642 -179.4326 179.9781 -60.7949 60.7956 0.1013 -179.8193 60.3868 -62.1672 178.9395 -12.6381 167.4 -168.24 11.798 174.9307 -5.1059 -2.348 177.6154 -177.4157 2.103 -0.1754 179.3433 179.347 -0.136 -0.2831 178.4462 -179.0865 0.3824 179.8391 -0.2488 0.3972 -178.3246 179.8033 -0.112 -178.6781 2.6452 -0.0345 -178.7112 178.5754 -1.9399 -0.1821 179.3026 1.3307 -178.2652 179.8801 0.2842 0.3179 179.9052 -179.1634 0.424 -82.5253 35.5681 158.5055 96.2913 -145.6153 -22.6779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00095 0.00317 0.00422 0.00535 0.00570 0.00719 0.00826 0.01042 0.01091 0.01250 0.01577 0.01620 0.01724 0.01818 0.02104 0.02452 0.02510 0.02750 0.03528 0.04292 0.04797 0.04927 0.05309 0.05504 0.05575 0.06564 0.07191 0.08159 0.08267 0.08283 0.08320 0.08870 0.09719 0.10705 0.10990 0.11445 0.11465 0.12218 0.12439 0.12484 0.12592 0.14037 0.14238 0.14678 0.15482 0.16573 0.17431 0.18008 0.18511 0.18654 0.18723 0.18909 0.18990 0.19304 0.20816 0.21317 0.21672 0.21739 0.22486 0.22858 0.23415 0.23671 0.24428 0.24693 0.25134 0.25949 0.26559 0.28394 0.29282 0.30469 0.32358 0.33253 0.33295 0.33340 0.33960 0.34136 0.34223 0.34570 0.34608 0.34724 0.35540 0.35708 0.36134 0.36754 0.36972 0.37052 0.37470 0.38354 0.38583 0.40503 0.41493 0.43204 0.43805 0.45711 0.46405 0.48718 0.50121 0.52616 0.54246 0.57281 0.57720 0.58577 0.62847 0.68428 0.80359 0.83360 1.05813 Angle between quadratic step and forces= 79.14 degrees. 1 2 3 0.01100676 0.00022630 0.00000007 0.00021986 0.00000027 0.00000026 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 2.76017 2.75738 3.18084 3.38475 3.28501 3.25291 2.52816 2.73915 2.30412 2.29332 2.50093 2.74526 2.60899 1.94856 2.62948 2.60910 1.91728 2.51940 2.53835 2.52219 2.51669 2.52693 2.52455 2.61455 2.68062 2.78404 2.58357 2.04059 2.04290 2.82282 2.07120 2.06187 2.05946 2.05508 2.06124 2.06164 2.06139 2.05894 2.05568 2.08049 1.81762 1.94031 1.90427 1.86044 1.84801 1.60609 2.03254 2.06844 2.14441 2.02188 2.04113 2.28834 1.98157 2.01241 2.00468 2.00446 2.00733 2.21295 2.07777 1.99223 1.91562 2.10918 2.25816 1.94890 2.16234 2.17191 1.96192 2.09385 2.22739 2.16277 2.10496 2.01545 2.16651 1.94670 2.16996 2.02185 2.07367 2.18764 2.17592 2.04787 2.05920 2.08345 2.01342 2.18631 1.89910 1.93202 1.93578 1.87868 1.88934 1.92728 1.83539 1.92067 1.91981 1.93166 1.93138 1.92326 1.92592 1.92562 1.82609 1.93081 1.92390 1.92907 -2.95801 -0.23794 1.08592 -2.47719 -0.91043 1.80965 0.96331 -2.15358 -3.02641 0.13989 -1.00011 2.16619 0.00314 3.12394 -0.00507 -3.14008 0.00287 -3.13169 3.14121 -1.06107 1.06108 0.00177 -3.13844 1.05395 -1.08502 3.12308 -0.22058 2.92168 -2.93634 0.20591 3.05312 -0.08912 -0.04098 3.09997 -3.09649 0.03670 -0.00306 3.13013 3.13020 -0.00237 -0.00494 3.11447 -3.12565 0.00667 3.13878 -0.00434 0.00693 -3.11235 3.13816 -0.00195 -3.11852 0.04617 -0.00060 -3.11910 3.11673 -0.03386 -0.00318 3.12942 0.02323 -3.11131 3.13950 0.00496 0.00555 3.13994 -3.12699 0.00740 -1.44034 0.62078 2.76644 1.68060 -2.54147 -0.39580 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 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1.92570 1.82609 1.93083 1.92386 1.92900 -2.95833 -0.23711 1.08564 -2.47633 -0.91076 1.81046 0.96407 -2.15301 -3.02567 0.14044 -0.99932 2.16679 0.00317 3.12410 -0.00509 -3.14006 0.00310 -3.13154 3.14049 -1.06180 1.06036 0.00080 -3.13940 1.05529 -1.08376 3.12439 -0.21947 2.92280 -2.93637 0.20590 3.05354 -0.08871 -0.04087 3.10007 -3.09691 0.03629 -0.00317 3.13003 3.13048 -0.00209 -0.00517 3.11310 -3.12580 0.00653 3.13872 -0.00441 0.00698 -3.11118 3.13827 -0.00185 -3.11874 0.04581 -0.00063 -3.11927 3.11691 -0.03368 -0.00316 3.12943 0.02267 -3.11195 3.13909 0.00447 0.00556 3.13991 -3.12698 0.00737 -1.48548 0.57826 2.72516 1.63440 -2.58503 -0.43814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.069726 0.011007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.337290e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 644 A 644 1032 669 100 100 2728.3030333629 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 -0.0455487037 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.323364 0.000000 1.460618 4.932171 0.000000 1.459141 5.105417 2.518373 0.000000 4.717904 2.866643 4.781963 6.031440 0.000000 3.012996 4.806061 4.364322 3.104464 5.445535 0.000000 3.173367 3.939293 3.007063 4.619224 2.254894 4.420281 0.000000 5.553958 7.941676 5.048204 6.666864 5.957035 6.338401 4.064146 0.000000 1.683230 4.952224 2.483552 2.563250 4.721717 2.295959 2.909174 4.451997 0.000000 3.925598 5.877777 4.783505 4.532531 5.350543 2.269447 3.991434 4.627108 2.344134 0.000000 5.874183 7.534865 6.368302 6.650565 6.237250 4.549418 4.961595 3.991198 4.217871 2.299674 0.000000 4.156596 6.567105 4.266284 5.154446 5.150154 4.150779 3.257164 2.292191 2.653941 2.337490 2.370122 0.000000 6.510452 8.442926 6.467881 7.513445 6.507799 6.221535 4.989304 2.247386 5.016633 4.047014 2.374008 2.369147 0.000000 1.791135 2.561665 2.689106 2.613454 3.664993 3.167226 3.036264 6.492715 2.773378 4.413397 6.390085 5.002297 7.238115 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2.672157 5.871048 6.594222 5.340612 7.688408 1.090759 4.881092 7.327455 5.043723 7.225145 8.628674 7.851191 7.676530 1.791667 0.000000 5.738893 4.823235 5.687458 7.128455 2.091132 6.074917 2.684558 4.884958 5.161949 5.153577 5.221035 4.461162 5.086686 5.172212 4.025778 6.331145 6.279002 5.360527 2.671517 4.761890 5.334054 4.624002 6.307831 1.090973 5.002949 7.306197 4.661430 7.195225 7.298523 6.310948 6.375525 1.791668 1.789296 0.000000 4.216096 7.495250 3.499126 5.144279 6.109112 5.695843 3.888587 2.098188 3.498274 4.602618 4.908951 2.658047 3.943022 5.552356 5.760545 6.857375 7.842780 4.564529 5.060116 3.924685 4.847574 2.700586 6.234135 6.084748 1.090842 7.182548 2.621803 8.902764 6.526825 6.981961 6.484620 7.159714 5.682539 5.741487 0.000000 4.079159 6.359826 3.292552 5.362175 4.556194 5.666848 2.499072 2.096990 3.518956 4.620111 4.928400 2.680111 3.951571 4.894253 4.699475 6.298707 7.038875 4.561229 3.694113 3.946115 4.862845 2.711679 6.258140 4.381435 1.089546 6.868667 2.568570 8.118449 6.828844 6.858054 6.400716 5.441269 3.902465 4.138984 1.792888 0.000000 5.478055 8.099835 4.489908 6.582759 6.226692 7.152788 4.272050 2.022853 4.938292 5.936553 5.845014 3.728892 4.269273 6.533371 6.439962 7.904082 8.722672 6.003851 5.448504 5.056743 5.452180 3.236311 6.696276 5.852512 1.087821 8.372598 3.979402 9.796314 7.120716 7.499189 6.659939 6.846714 5.203413 5.586390 1.787176 1.789327 0.000000 4.705971 6.230529 5.694432 5.153995 5.893118 2.420648 4.815765 5.475564 3.232599 1.014583 2.412089 3.223932 4.560581 5.002839 5.180500 5.738425 6.373441 2.023120 5.114153 2.032994 3.747460 4.279302 4.717747 6.366347 5.817945 6.050855 3.482091 7.168111 5.010973 4.567693 5.670348 7.142076 6.925413 5.671303 5.582766 5.597429 6.900556 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:-1.6496,-1.5745,.9883;-3.8047,1.5628,-1.0621;-1.4175,-1.0863,2.3452;-2.1991,-2.9126,.7974;-1.5151,3.009,-.1218;-.8005,-2.1041,-1.8537;-.3908,1.3369,.8904;3.3771,.4817,2.1509;-.1359,-1.4909,.2567;1.3035,-1.2977,-1.5833;3.4296,-.4342,-1.7335;2.2934,-.4261,.3465;4.4749,.4844,.1899;-2.7011,-.4536,.0685;-2.489,.8974,-.1411;-3.9027,-.9476,-.5011;-4.6012,.0388,-1.14;.0509,-1.6635,-1.1003;-1.3547,1.7411,.2738;2.3789,-.6999,-.957;4.4589,.1596,-1.1071;3.367,.1669,.8655;5.6796,.4501,-1.9176;-.4511,3.9318,.2205;2.2078,.1633,2.952;-4.2176,-1.9788,-.4419;.5772,-.9425,.7606;-5.5443,-.0517,-1.6606;6.2917,-.4574,-1.9724;5.4083,.728,-2.9373;6.2756,1.2365,-1.4549;-.7661,4.8914,-.1827;-.3387,3.9875,1.304;.4845,3.6096,-.2391;2.0253,-.9122,2.946;1.3366,.7025,2.5812;2.4636,.4958,3.9556;1.4218,-1.4723,-2.5757; 0.3085243 0.1336294 0.1234919 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 -1987.02602741620 -1987.02602741607 0.000000000126 -1987.02602742 2 1.981427430817e+03 -1.013409864651e+04 3.437382791620e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414670034 LenY= 1414221804 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= 1415577600 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 5.90D-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 7.49D-07. 6 vectors produced by pass 7 Test12= 5.43D-14 1.00D-09 XBig12= 9.90D-14 4.16D-08. 3 vectors produced by pass 8 Test12= 5.43D-14 1.00D-09 XBig12= 1.60D-16 1.74D-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. 372.203 43.531 290.563 26.033 5.920 295.503 400.616 46.525 345.060 46.317 6.003 349.822 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT100122S Mon Sep 9 10:59:17 2024 -89.10263 -88.91298 -19.18909 -19.18598 -19.14573 -19.14524 -19.13486 -19.12731 -14.38284 -14.37474 -14.34057 -14.33042 -14.32798 -10.34755 -10.33450 -10.32734 -10.31939 -10.27806 -10.24915 -10.24445 -10.22871 -10.22686 -10.22287 -10.20820 -10.17119 -8.16295 -7.99862 -6.12618 -6.12519 -6.12408 -5.96139 -5.95743 -5.95504 -1.15433 -1.13244 -1.11990 -1.09562 -1.04633 -1.04565 -1.03942 -0.98069 -0.94981 -0.92501 -0.92439 -0.90056 -0.79728 -0.79234 -0.77051 -0.73802 -0.73500 -0.72191 -0.69856 -0.65934 -0.63910 -0.62683 -0.60459 -0.59377 -0.58919 -0.57584 -0.56139 -0.54839 -0.52957 -0.51629 -0.51384 -0.50372 -0.50248 -0.49234 -0.48442 -0.48042 -0.47198 -0.46580 -0.45614 -0.45209 -0.43556 -0.43350 -0.43032 -0.42408 -0.42014 -0.40388 -0.40162 -0.39945 -0.39399 -0.39040 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1.05247 1.05779 1.06439 1.06659 1.06791 1.07941 1.08339 1.08808 1.09354 1.10237 1.10687 1.12249 1.13370 1.14286 1.15401 1.16695 1.17133 1.17669 1.17906 1.18290 1.19474 1.20213 1.21475 1.22142 1.22727 1.23649 1.24045 1.24964 1.26070 1.26994 1.27755 1.28295 1.30154 1.31548 1.31842 1.33134 1.33644 1.34694 1.35727 1.36016 1.36207 1.37008 1.38330 1.39096 1.39768 1.41900 1.42750 1.43761 1.44876 1.46057 1.46313 1.47413 1.48477 1.49935 1.53234 1.53522 1.53687 1.54038 1.55156 1.55437 1.56860 1.57479 1.58468 1.59711 1.60649 1.61507 1.62835 1.63723 1.64277 1.65052 1.65741 1.66599 1.67026 1.67363 1.68400 1.68622 1.70219 1.71002 1.71594 1.72327 1.73067 1.73884 1.75060 1.75452 1.76160 1.77848 1.78109 1.78939 1.79362 1.79724 1.81372 1.81872 1.82645 1.84590 1.84991 1.85794 1.87011 1.89197 1.91150 1.91636 1.92560 1.92905 1.94036 1.95365 1.96848 1.97689 1.98573 2.01144 2.02799 2.03857 2.05204 2.06128 2.06565 2.07168 2.08447 2.10116 2.11329 2.12112 2.12547 2.12867 2.14515 2.15028 2.15830 2.17409 2.18578 2.19748 2.21056 2.22575 2.24863 2.26058 2.27996 2.30439 2.34003 2.35314 2.38396 2.40390 2.41719 2.43103 2.43657 2.45251 2.46064 2.46399 2.49763 2.51132 2.51703 2.52254 2.52762 2.53508 2.53899 2.54642 2.55112 2.55992 2.57025 2.57893 2.59366 2.59694 2.60619 2.61389 2.64310 2.66303 2.67022 2.69219 2.70663 2.71568 2.71728 2.73861 2.75667 2.76080 2.76690 2.77164 2.78036 2.80218 2.80772 2.81979 2.82225 2.82521 2.82911 2.84422 2.85132 2.85909 2.86353 2.87458 2.88715 2.89932 2.90918 2.91358 2.91790 2.92735 2.93429 2.94516 2.95335 2.95923 2.97791 2.99537 3.01072 3.02456 3.02894 3.03792 3.03982 3.04797 3.06359 3.08817 3.11462 3.12077 3.14509 3.15864 3.18819 3.20781 3.21107 3.22989 3.23209 3.25860 3.31019 3.33401 3.34058 3.35881 3.36743 3.39101 3.40615 3.43419 3.47163 3.50135 3.53941 3.54710 3.56440 3.59753 3.59973 3.63027 3.65751 3.68248 3.70252 3.73761 3.78279 3.79177 3.79997 3.81650 3.84546 3.86449 3.89127 3.92089 3.92884 3.94358 3.96664 3.98116 3.99891 4.01560 4.05846 4.07374 4.10569 4.11061 4.13957 4.36504 4.40810 4.41357 4.45718 4.52184 4.67532 4.75782 4.93799 4.98483 5.00526 5.01417 5.03870 5.06927 5.08404 5.08881 5.09835 5.11133 5.16252 5.20764 5.28376 5.29587 5.31465 5.32812 5.35045 5.38715 5.65465 5.79818 5.83466 5.92279 7.98707 8.20072 17.26735 17.36916 17.42909 17.45117 17.52553 17.57727 23.57280 23.79729 23.80150 23.83974 23.85949 23.86822 23.88881 23.91835 23.93127 23.97642 24.02157 24.13051 35.51726 35.57220 35.63300 35.70410 35.71205 49.88385 49.89587 49.92453 49.95191 50.01504 50.03806 189.15722 189.31468 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 0.688196 -0.233491 -0.260616 -0.218783 -0.117609 -0.312592 -0.285698 -0.175937 -0.484206 -0.434084 -0.104586 -0.270690 -0.214497 -0.859385 0.496502 0.622243 -0.343743 0.207055 -0.236460 0.159255 0.119895 0.238440 -0.570070 -0.179257 -0.233350 0.199162 0.467815 0.226483 0.196790 0.176633 0.178806 0.185882 0.190673 0.190933 0.186931 0.205089 0.188249 0.410025 -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 0.688196 -0.233491 -0.260616 -0.218783 -0.117609 -0.312592 -0.285698 -0.175937 -0.016391 -0.024060 -0.104586 -0.270690 -0.214497 -0.859385 0.496502 0.821406 -0.117260 0.207055 -0.236460 0.159255 0.119895 0.238440 -0.017841 0.388230 0.346919 -0.00000 7.84810340e-02 2.70430033e+00 -1.42499805e+00 3.72203298e+02 4.35311657e+01 2.90563051e+02 2.60327585e+01 5.92015869e+00 2.95503055e+02 -12.3719 -9.4220 -0.0021 -0.0011 0.0016 3.9009 14.4323 23.0503 35.4276 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 12.0564 21.7538 35.3850 41.7253 50.9172 68.2098 85.8302 97.3916 100.9662 115.8860 121.3974 134.6450 165.0290 168.2867 184.2580 188.2181 198.0993 214.5975 222.9478 230.2039 254.3815 258.5521 268.3260 292.0497 322.3917 332.4413 348.7825 368.4942 418.9662 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12 0.613 1.919 2.879 13 0.623 1.885 2.491 14 0.625 1.881 2.455 15 0.631 1.861 2.285 16 0.633 1.856 2.245 17 0.637 1.843 2.151 18 0.645 1.819 2.004 19 0.649 1.806 1.935 20 0.652 1.795 1.877 21 0.665 1.755 1.700 22 0.667 1.748 1.672 23 0.673 1.731 1.607 24 0.687 1.689 1.462 25 0.707 1.631 1.298 26 0.714 1.611 1.248 27 0.726 1.578 1.172 28 0.741 1.537 1.086 29 0.782 1.429 0.895 30 0.795 1.397 0.846 31 0.819 1.336 0.763 32 0.831 1.307 0.725 33 0.844 1.277 0.690 34 0.881 1.193 0.597 35 0.918 1.113 0.519 36 0.939 1.070 0.482 37 0.968 1.013 0.435 38 0.978 0.994 0.420 0.954633e-97 -97.020164 -223.397182 0.162118e+27 26.209830 60.350364 0.445354e+11 10.648705 24.519550 0.100000e+01 0.000000 0.000000 0.299276e+09 8.476072 19.516877 0.121633e+08 7.085053 16.313938 33 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1995 6.8736 -3.6220 7.7721 -139.4087 -159.4235 -160.9773 -14.7750 1.5899 0.0562 13.8612 -6.1537 -7.7075 -14.7750 1.5899 0.0562 -130.3265 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1.208E-9 6.105E-6 0.2679101 0.2923135 -1986.733714 -1986.7327698 -1986.8150992 8.6311127,-4.3502756,-4.2808371,-9.8404317,-6.8534481,1.5407695 C01 [X(C12H13N5O6S2)] 0.2279184 3.0048883 0.5183806 3.2769198 -0.0746461 -0.4588091 0.188309 3.4187971 0.0173615 -0.257167 -0.0385095 2.9032768 0.2097613 0.1978446 0.1182217 0.283069 -0.2627252 -0.0919344 0.1128452 -0.0901604 0.2327302 -0.8917896 0.220859 -0.1151225 0.1051247 -1.1214854 0.2144946 -0.0504586 0.4876281 -1.387597 -1.032769 -0.2571392 -0.078039 -0.2094269 -1.4469537 -0.3141945 -0.1867365 -0.4959117 -0.9957167 -0.921429 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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:-1.699,-1.7829,-.0445;-3.688,2.028,.416;-1.3785,-2.2382,1.3059;-2.3551,-2.7018,-.9687;-1.261,2.5096,1.8636;-1.0026,-.4887,-2.6747;-.2283,.5288,1.5566;3.5099,-1.0554,1.7402;-.2127,-1.3231,-.687;1.1653,-.0944,-2.1314;3.3433,.602,-1.8867;2.2919,-.626,-.1535;4.5284,.1096,.1105;-2.6973,-.2963,-.006;-2.3919,.8906,.6359;-3.9539,-.2933,-.6643;-4.5998,.9021,-.5134;-.0919,-.6339,-1.8771;-1.1819,1.2608,1.3905;2.3062,-.0457,-1.3554;4.4379,.6492,-1.1096;3.4265,-.5152,.5349;5.6449,1.3313,-1.6657;-.1177,2.9893,2.6146;2.3516,-1.7556,2.268;-4.3434,-1.1319,-1.2221;.5588,-1.2252,-.0099;-5.5664,1.1842,-.9069;6.1841,.6266,-2.3091;5.3564,2.1857,-2.2799;6.3162,1.6465,-.867;-.3746,4.0052,2.9057;.0402,2.3647,3.4948;.7723,2.983,1.9837;2.0881,-2.5939,1.6216;1.5101,-1.0712,2.3711;2.6703,-2.118,3.2429;1.2318,.3722,-3.0299; Gaussian 16 9-Sep-2024 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 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:-1.699,-1.7829,-.0445;-3.688,2.028,.416;-1.3785,-2.2382,1.3059;-2.3551,-2.7018,-.9687;-1.261,2.5096,1.8636;-1.0026,-.4887,-2.6747;-.2283,.5288,1.5566;3.5099,-1.0554,1.7402;-.2127,-1.3231,-.687;1.1653,-.0944,-2.1314;3.3433,.602,-1.8867;2.2919,-.626,-.1535;4.5284,.1096,.1105;-2.6973,-.2963,-.006;-2.3919,.8906,.6359;-3.9539,-.2933,-.6643;-4.5998,.9021,-.5134;-.0919,-.6339,-1.8771;-1.1819,1.2608,1.3905;2.3062,-.0457,-1.3554;4.4379,.6492,-1.1096;3.4265,-.5152,.5349;5.6449,1.3313,-1.6657;-.1177,2.9893,2.6146;2.3516,-1.7556,2.268;-4.3434,-1.1319,-1.2221;.5588,-1.2252,-.0099;-5.5664,1.1842,-.9069;6.1841,.6266,-2.3091;5.3564,2.1857,-2.2799;6.3162,1.6465,-.867;-.3746,4.0052,2.9057;.0402,2.3647,3.4948;.7723,2.983,1.9837;2.0881,-2.5939,1.6216;1.5101,-1.0712,2.3711;2.6703,-2.118,3.2429;1.2317,.3722,-3.0299; oldchk=opt-b3lyp-pople.chk #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 CONF33 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 2728.3030333629 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 -0.0455487037 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.323364 0.000000 1.460618 4.932171 0.000000 1.459141 5.105417 2.518373 0.000000 4.717904 2.866643 4.781963 6.031440 0.000000 3.012996 4.806061 4.364322 3.104464 5.445535 0.000000 3.173367 3.939293 3.007063 4.619224 2.254894 4.420281 0.000000 5.553958 7.941676 5.048204 6.666864 5.957035 6.338401 4.064146 0.000000 1.683230 4.952224 2.483552 2.563250 4.721717 2.295959 2.909174 4.451997 0.000000 3.925598 5.877777 4.783505 4.532531 5.350543 2.269447 3.991434 4.627108 2.344134 0.000000 5.874183 7.534865 6.368302 6.650565 6.237250 4.549418 4.961595 3.991198 4.217871 2.299674 0.000000 4.156596 6.567105 4.266284 5.154446 5.150154 4.150779 3.257164 2.292191 2.653941 2.337490 2.370122 0.000000 6.510452 8.442926 6.467881 7.513445 6.507799 6.221535 4.989304 2.247386 5.016633 4.047014 2.374008 2.369147 0.000000 1.791135 2.561665 2.689106 2.613454 3.664993 3.167226 3.036264 6.492715 2.773378 4.413397 6.390085 5.002297 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0.3085243 0.1336294 0.1234919 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 -1987.02602741606 -1987.02602741621 -0.000000000144 -1987.02602742 2 1.981427430852e+03 -1.013409864678e+04 3.437382791855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414670034 LenY= 1414221804 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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2.53899 2.54642 2.55112 2.55992 2.57025 2.57893 2.59366 2.59694 2.60619 2.61389 2.64310 2.66303 2.67022 2.69219 2.70663 2.71568 2.71728 2.73861 2.75667 2.76080 2.76690 2.77164 2.78036 2.80218 2.80772 2.81979 2.82225 2.82521 2.82911 2.84422 2.85132 2.85909 2.86353 2.87458 2.88715 2.89932 2.90918 2.91358 2.91790 2.92735 2.93429 2.94516 2.95335 2.95923 2.97791 2.99537 3.01072 3.02456 3.02894 3.03792 3.03982 3.04797 3.06359 3.08817 3.11462 3.12077 3.14509 3.15864 3.18819 3.20781 3.21107 3.22989 3.23209 3.25860 3.31019 3.33401 3.34058 3.35881 3.36743 3.39101 3.40615 3.43419 3.47163 3.50135 3.53941 3.54710 3.56440 3.59753 3.59973 3.63027 3.65751 3.68248 3.70252 3.73761 3.78279 3.79177 3.79997 3.81650 3.84546 3.86449 3.89127 3.92089 3.92884 3.94358 3.96664 3.98116 3.99891 4.01560 4.05846 4.07374 4.10569 4.11061 4.13957 4.36504 4.40810 4.41357 4.45718 4.52184 4.67532 4.75782 4.93799 4.98483 5.00526 5.01417 5.03870 5.06927 5.08404 5.08881 5.09835 5.11133 5.16252 5.20764 5.28376 5.29587 5.31465 5.32812 5.35045 5.38715 5.65465 5.79818 5.83466 5.92279 7.98707 8.20072 17.26735 17.36916 17.42909 17.45117 17.52553 17.57727 23.57280 23.79729 23.80150 23.83974 23.85949 23.86822 23.88881 23.91835 23.93127 23.97642 24.02157 24.13051 35.51726 35.57220 35.63300 35.70410 35.71205 49.88385 49.89587 49.92453 49.95191 50.01504 50.03806 189.15722 189.31468 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 0.688196 -0.233491 -0.260616 -0.218783 -0.117609 -0.312592 -0.285698 -0.175937 -0.484206 -0.434084 -0.104586 -0.270690 -0.214497 -0.859385 0.496502 0.622243 -0.343743 0.207055 -0.236460 0.159255 0.119895 0.238440 -0.570070 -0.179257 -0.233350 0.199162 0.467815 0.226483 0.196790 0.176633 0.178806 0.185882 0.190673 0.190933 0.186931 0.205089 0.188249 0.410025 -0.00000 0.1995 6.8736 -3.6220 7.7721 -139.4087 -159.4235 -160.9773 -14.7750 1.5899 0.0562 13.8612 -6.1537 -7.7075 -14.7750 1.5899 0.0562 -130.3265 122.0118 19.8318 32.2532 -12.4179 -108.1713 30.2855 20.7771 5.2351 -14.4841 -7230.3787 -2367.3852 -1756.0734 -54.8038 -94.0478 -110.0942 31.1297 85.3523 20.4250 -1823.8305 -1589.1190 -751.8622 -47.0611 0.8801 -40.9667 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction thifensulfuron-methyl CONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1987.0260274 RMSD=2.635e-10 Dipole=0.2279185,3.0048883,0.5183806 Quadrupole=8.6311127,-4.3502756,-4.2808371,-9.8404318,-6.853448,1.5407694 PG=C01 [X(C12H13N5O6S2)] 0 -1.6989645185 -1.7829144277 -0.0444731616 0 -3.6879513398 2.0280362213 0.4160272795 0 -1.378540054 -2.2382409287 1.3058638532 0 -2.3551299758 -2.7018094809 -0.9686862266 0 -1.2609921802 2.509625627 1.8636408233 0 -1.00257692 -0.4887384246 -2.6747385583 0 -0.2282629938 0.5287863863 1.5565691008 0 3.5098855342 -1.055448588 1.7402182195 0 -0.212669345 -1.3231353278 -0.6869625369 0 1.1652998048 -0.0944163401 -2.1314046002 0 3.3432734598 0.6020423501 -1.8867120523 0 2.29189504 -0.6260042687 -0.1535122816 0 4.5284383396 0.1095531562 0.1104744484 0 -2.6973478013 -0.2963358483 -0.0060215783 0 -2.3918887212 0.8906079056 0.6359266074 0 -3.9538727975 -0.2933417124 -0.6643049054 0 -4.5998366718 0.9021134916 -0.5134201812 0 -0.0918578208 -0.6339217959 -1.8771290515 0 -1.1818809942 1.260753596 1.3904685651 0 2.3062003066 -0.0457193878 -1.3553636319 0 4.4379025689 0.6492072092 -1.1096342883 0 3.4265220447 -0.5152092233 0.5349466511 0 5.6449340784 1.3313050696 -1.665669486 0 -0.1177417934 2.989299091 2.6145951266 0 2.3515726173 -1.7556165844 2.2679520107 0 -4.3434306197 -1.131872855 -1.2221113153 0 0.5588014914 -1.2251857167 -0.0098561674 0 -5.5664424166 1.1841548154 -0.9068742227 0 6.1840859276 0.6266307714 -2.3091211537 0 5.356388077 2.1856757349 -2.2799003749 0 6.3161521772 1.64646136 -0.8670164146 0 -0.3745742017 4.0051627261 2.9056566851 0 0.0401824245 2.3647464021 3.4947931237 0 0.7723091897 2.9830159499 1.9837291554 0 2.0881138554 -2.5939173721 1.6215940551 0 1.5101032751 -1.071217009 2.3710832465 0 2.6702576511 -2.117971224 3.2428847799 0 1.231750128 0.3721908254 -3.0298704361 Gaussian 16 9-Sep-2024 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:-1.699,-1.7829,-.0445;-3.688,2.028,.416;-1.3785,-2.2382,1.3059;-2.3551,-2.7018,-.9687;-1.261,2.5096,1.8636;-1.0026,-.4887,-2.6747;-.2283,.5288,1.5566;3.5099,-1.0554,1.7402;-.2127,-1.3231,-.687;1.1653,-.0944,-2.1314;3.3433,.602,-1.8867;2.2919,-.626,-.1535;4.5284,.1096,.1105;-2.6973,-.2963,-.006;-2.3919,.8906,.6359;-3.9539,-.2933,-.6643;-4.5998,.9021,-.5134;-.0919,-.6339,-1.8771;-1.1819,1.2608,1.3905;2.3062,-.0457,-1.3554;4.4379,.6492,-1.1096;3.4265,-.5152,.5349;5.6449,1.3313,-1.6657;-.1177,2.9893,2.6146;2.3516,-1.7556,2.268;-4.3434,-1.1319,-1.2221;.5588,-1.2252,-.0099;-5.5664,1.1842,-.9069;6.1841,.6266,-2.3091;5.3564,2.1857,-2.2799;6.3162,1.6465,-.867;-.3746,4.0052,2.9057;.0402,2.3647,3.4948;.7723,2.983,1.9837;2.0881,-2.5939,1.6216;1.5101,-1.0712,2.3711;2.6703,-2.118,3.2429;1.2317,.3722,-3.0299; oldchk=opt-b3lyp-pople.chk #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 CONF33 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 2728.3030333629 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 -0.0455487037 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.323364 0.000000 1.460618 4.932171 0.000000 1.459141 5.105417 2.518373 0.000000 4.717904 2.866643 4.781963 6.031440 0.000000 3.012996 4.806061 4.364322 3.104464 5.445535 0.000000 3.173367 3.939293 3.007063 4.619224 2.254894 4.420281 0.000000 5.553958 7.941676 5.048204 6.666864 5.957035 6.338401 4.064146 0.000000 1.683230 4.952224 2.483552 2.563250 4.721717 2.295959 2.909174 4.451997 0.000000 3.925598 5.877777 4.783505 4.532531 5.350543 2.269447 3.991434 4.627108 2.344134 0.000000 5.874183 7.534865 6.368302 6.650565 6.237250 4.549418 4.961595 3.991198 4.217871 2.299674 0.000000 4.156596 6.567105 4.266284 5.154446 5.150154 4.150779 3.257164 2.292191 2.653941 2.337490 2.370122 0.000000 6.510452 8.442926 6.467881 7.513445 6.507799 6.221535 4.989304 2.247386 5.016633 4.047014 2.374008 2.369147 0.000000 1.791135 2.561665 2.689106 2.613454 3.664993 3.167226 3.036264 6.492715 2.773378 4.413397 6.390085 5.002297 7.238115 0.000000 2.844435 1.738355 3.356395 3.934666 2.325388 3.846204 2.379028 6.311698 3.376343 4.613240 6.272086 4.986096 6.984058 1.383560 0.000000 2.772657 2.574224 3.781076 2.906775 4.636674 3.576335 4.414560 7.878466 3.880411 5.328966 7.452807 6.275443 8.527145 1.418521 2.352049 0.000000 3.980496 1.721368 4.852667 4.270156 4.402544 4.421091 4.851277 8.641674 4.922305 6.070234 8.066534 7.068284 9.183834 2.305038 2.489210 1.367168 0.000000 2.694736 5.027571 3.789569 3.197472 5.024154 1.219290 3.627779 5.122054 1.380618 1.391462 3.650730 2.941631 5.084335 3.225459 3.732262 4.062277 4.953885 0.000000 3.404460 2.796184 3.505538 4.758574 1.337846 4.429309 1.213570 5.244024 3.454211 4.444022 5.625908 4.243919 5.964176 2.582896 1.473248 3.784342 3.928847 3.931303 0.000000 4.558248 6.585449 5.046444 5.378879 5.442117 3.589571 3.902937 3.471461 2.902285 1.380676 1.333209 1.334684 2.666671 5.188355 5.187869 6.302967 7.021439 2.523669 4.627437 0.000000 6.686623 8.382023 6.928419 7.575914 6.691706 5.774365 5.375523 3.448003 5.069182 3.508122 1.343238 2.673141 1.337194 7.281745 7.053461 8.456276 9.060914 4.770136 6.181138 2.255540 0.000000 5.311630 7.556320 5.162536 6.361575 5.734792 5.469890 3.935873 1.323438 3.922948 3.521310 2.668260 1.331777 1.335936 6.151612 5.986687 7.480485 8.217683 4.267458 5.012319 2.246957 2.254640 0.000000 8.139993 9.587578 8.420265 8.986257 7.844507 6.965643 6.746948 4.674943 6.505032 4.724057 2.424526 4.166599 2.427741 8.660099 8.371504 9.786690 10.318295 6.067752 7.479997 3.624863 1.493773 3.629556 0.000000 5.687260 4.301642 5.534398 7.087632 1.449497 6.391927 2.680626 5.503108 5.431978 5.803448 6.159496 5.151620 6.012532 4.931267 3.673061 6.020201 5.850641 5.770961 2.370390 5.554044 6.332441 5.400771 7.367363 0.000000 4.664216 7.363525 3.882303 5.790005 5.604140 6.106185 3.518539 1.452731 3.936229 4.849863 4.878858 2.672653 3.587800 5.726435 5.671546 7.105985 7.944914 4.940673 4.727976 4.006772 4.641556 2.386930 5.987378 5.360215 0.000000 2.967135 3.619140 4.050344 2.546029 5.681884 3.699331 5.235786 8.393796 4.169671 5.678842 7.907817 6.739833 9.056875 2.210562 3.369161 1.079832 2.169121 4.330459 4.748224 6.739071 8.960843 7.989974 10.297156 7.039945 7.575795 0.000000 2.325891 5.366539 2.551606 3.404522 4.557462 3.175194 2.479834 3.435181 1.031133 2.479405 3.822909 1.839366 4.189752 3.386043 3.687844 4.654124 5.602725 2.063894 3.342272 2.500987 4.446379 3.004113 5.928415 5.010722 2.946828 5.050757 0.000000 4.950214 2.447638 5.843589 5.041534 5.288623 5.172309 5.915591 9.716103 5.915890 6.960645 8.982315 8.099241 10.202764 3.351879 3.541779 2.200504 1.081055 5.849605 4.950559 7.980742 10.020689 9.264993 11.237989 6.734065 9.023122 2.638014 6.642904 0.000000 8.548510 10.336706 8.858268 9.262477 8.739954 7.281885 7.488081 5.135941 6.881240 5.073431 2.872151 4.622217 2.977076 9.221497 9.071402 10.311643 10.935878 6.415846 8.267197 4.049655 2.118593 4.122703 1.096029 8.338958 6.427508 10.728585 6.352926 11.847027 0.000000 8.397907 9.438906 8.819751 9.223573 7.814320 6.909763 6.975106 5.484142 6.772267 4.773478 2.591355 4.670994 3.272564 8.728893 8.379442 9.769168 10.192860 6.147824 7.554869 3.890699 2.138662 4.352301 1.091095 7.387015 6.726490 10.305898 6.309034 11.054251 1.765378 0.000000 8.756671 10.093260 8.889354 9.700976 8.100288 7.835224 7.067697 4.687550 7.174708 5.582169 3.311887 4.676306 2.552155 9.260613 8.869055 10.453580 10.947050 6.876268 7.839994 4.379689 2.140374 3.871470 1.089818 7.437730 6.092623 11.021431 6.490622 11.891651 1.771204 1.791128 0.000000 6.630167 4.591922 6.522835 7.994786 2.026861 7.192381 3.731841 6.485142 6.428366 6.674560 6.954884 6.157620 6.857722 5.689995 4.349906 6.635747 6.258741 6.669038 3.237178 6.461617 7.109496 6.364147 8.017544 1.087501 6.405086 7.692816 6.060359 7.031996 9.034623 7.940054 8.035070 0.000000 5.723122 4.846767 5.290716 7.164507 2.091579 6.876979 2.683193 5.178330 5.581352 6.242393 6.555771 5.227325 6.056728 5.179878 4.032514 6.349489 6.303558 6.153616 2.672157 5.871048 6.594222 5.340612 7.688408 1.090759 4.881092 7.327455 5.043723 7.225145 8.628674 7.851191 7.676530 1.791667 0.000000 5.738893 4.823235 5.687458 7.128455 2.091132 6.074917 2.684558 4.884958 5.161949 5.153577 5.221035 4.461162 5.086686 5.172212 4.025778 6.331145 6.279002 5.360527 2.671517 4.761890 5.334054 4.624002 6.307831 1.090973 5.002949 7.306197 4.661430 7.195225 7.298523 6.310948 6.375525 1.791668 1.789296 0.000000 4.216096 7.495250 3.499126 5.144279 6.109112 5.695843 3.888587 2.098188 3.498274 4.602618 4.908951 2.658047 3.943022 5.552356 5.760545 6.857375 7.842780 4.564529 5.060116 3.924685 4.847574 2.700586 6.234135 6.084748 1.090842 7.182548 2.621803 8.902764 6.526825 6.981961 6.484620 7.159714 5.682539 5.741487 0.000000 4.079159 6.359826 3.292552 5.362175 4.556194 5.666848 2.499072 2.096990 3.518956 4.620111 4.928400 2.680111 3.951571 4.894253 4.699475 6.298707 7.038875 4.561229 3.694113 3.946115 4.862845 2.711679 6.258140 4.381435 1.089546 6.868667 2.568570 8.118449 6.828844 6.858054 6.400716 5.441269 3.902465 4.138984 1.792888 0.000000 5.478055 8.099835 4.489908 6.582759 6.226692 7.152788 4.272050 2.022853 4.938292 5.936553 5.845014 3.728892 4.269273 6.533371 6.439962 7.904082 8.722672 6.003851 5.448504 5.056743 5.452180 3.236311 6.696276 5.852512 1.087821 8.372598 3.979402 9.796314 7.120716 7.499189 6.659939 6.846714 5.203413 5.586390 1.787176 1.789327 0.000000 4.705971 6.230529 5.694432 5.153995 5.893118 2.420648 4.815765 5.475564 3.232599 1.014583 2.412089 3.223932 4.560581 5.002839 5.180500 5.738425 6.373441 2.023120 5.114153 2.032994 3.747460 4.279302 4.717747 6.366347 5.817945 6.050855 3.482091 7.168111 5.010973 4.567693 5.670348 7.142076 6.925413 5.671303 5.582766 5.597429 6.900556 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:-1.6496,-1.5745,.9883;-3.8047,1.5628,-1.0621;-1.4175,-1.0863,2.3452;-2.1991,-2.9126,.7974;-1.5151,3.009,-.1218;-.8005,-2.1041,-1.8537;-.3908,1.3369,.8904;3.3771,.4817,2.1509;-.1359,-1.4909,.2567;1.3035,-1.2977,-1.5833;3.4296,-.4342,-1.7335;2.2934,-.4261,.3465;4.4749,.4844,.1899;-2.7011,-.4536,.0685;-2.489,.8974,-.1411;-3.9027,-.9476,-.5011;-4.6012,.0388,-1.14;.0509,-1.6635,-1.1003;-1.3547,1.7411,.2738;2.3789,-.6999,-.957;4.4589,.1596,-1.1071;3.367,.1669,.8655;5.6796,.4501,-1.9176;-.4511,3.9318,.2205;2.2078,.1633,2.952;-4.2176,-1.9788,-.4419;.5772,-.9425,.7606;-5.5443,-.0517,-1.6606;6.2917,-.4574,-1.9724;5.4083,.728,-2.9373;6.2756,1.2365,-1.4549;-.7661,4.8914,-.1827;-.3387,3.9875,1.304;.4845,3.6096,-.2391;2.0253,-.9122,2.946;1.3366,.7025,2.5812;2.4636,.4958,3.9556;1.4218,-1.4723,-2.5757; 0.3085243 0.1336294 0.1234919 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 -1987.02602741607 -1987.02602741609 -0.000000000025 -1987.02602742 2 1.981427430852e+03 -1.013409864678e+04 3.437382791855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414670034 LenY= 1414221804 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 4.4463 278.85 0.2222 0.000 98 101 -0.10532 100 101 0.68219 -1986.86262869 2 Singlet-A 4.5457 272.75 0.0300 0.000 94 101 0.40511 95 101 -0.36971 99 101 0.42229 3 Singlet-A 4.6242 268.12 0.0301 0.000 94 101 -0.25767 95 101 0.31860 99 101 0.55488 4 Singlet-A 4.8594 255.14 0.1286 0.000 98 101 0.67621 100 101 0.10912 5 Singlet-A 4.9166 252.18 0.0087 0.000 93 101 0.13574 96 101 0.11002 97 101 0.65773 97 102 -0.15342 6 Singlet-A 5.0039 247.78 0.0051 0.000 96 101 0.65838 96 102 -0.17196 97 102 0.11550 7 Singlet-A 5.1077 242.74 0.0011 0.000 93 101 0.12290 96 101 -0.13083 96 102 -0.13289 97 101 0.14621 97 102 0.57087 97 103 -0.19400 98 102 -0.21213 8 Singlet-A 5.1770 239.49 0.0017 0.000 93 101 -0.20030 94 101 0.43108 95 101 0.47981 9 Singlet-A 5.2486 236.22 0.0055 0.000 93 101 0.61563 94 101 0.15824 95 101 0.10038 96 102 -0.14353 97 101 -0.14158 99 102 0.13073 10 Singlet-A 5.2719 235.18 0.0629 0.000 96 101 0.14917 96 102 0.57311 97 102 0.11615 98 102 -0.10878 99 102 0.27707 100 102 0.13398 PT43761.400S Mon Sep 9 12:35:02 2024 -89.10263 -88.91298 -19.18909 -19.18598 -19.14573 -19.14524 -19.13486 -19.12731 -14.38284 -14.37474 -14.34057 -14.33042 -14.32798 -10.34755 -10.33450 -10.32734 -10.31939 -10.27806 -10.24915 -10.24445 -10.22871 -10.22686 -10.22287 -10.20820 -10.17119 -8.16295 -7.99862 -6.12618 -6.12519 -6.12408 -5.96139 -5.95743 -5.95504 -1.15433 -1.13244 -1.11990 -1.09562 -1.04633 -1.04565 -1.03942 -0.98069 -0.94981 -0.92501 -0.92439 -0.90056 -0.79728 -0.79234 -0.77051 -0.73802 -0.73500 -0.72191 -0.69856 -0.65934 -0.63910 -0.62683 -0.60459 -0.59377 -0.58919 -0.57584 -0.56139 -0.54839 -0.52957 -0.51629 -0.51384 -0.50372 -0.50248 -0.49234 -0.48442 -0.48042 -0.47198 -0.46580 -0.45614 -0.45209 -0.43556 -0.43350 -0.43032 -0.42408 -0.42014 -0.40388 -0.40162 -0.39945 -0.39399 -0.39040 -0.38021 -0.37447 -0.36962 -0.35799 -0.34876 -0.34214 -0.34038 -0.33381 -0.32303 -0.31454 -0.30824 -0.30500 -0.29926 -0.29396 -0.29139 -0.28312 -0.27515 -0.09492 -0.05962 -0.04384 -0.01199 -0.00802 -0.00438 0.00490 0.00862 0.01609 0.01789 0.02489 0.02779 0.02869 0.03111 0.03553 0.04112 0.04250 0.04360 0.04581 0.05172 0.05519 0.05800 0.06296 0.06328 0.07172 0.07261 0.07792 0.07979 0.08261 0.08797 0.08829 0.08933 0.09325 0.09586 0.10075 0.10242 0.10503 0.10793 0.11097 0.11216 0.11612 0.12422 0.12495 0.13041 0.13302 0.13631 0.13774 0.14199 0.14354 0.14643 0.14922 0.15674 0.15838 0.16386 0.16442 0.16532 0.16691 0.17037 0.17402 0.18054 0.18263 0.18653 0.19073 0.19300 0.19555 0.19872 0.19956 0.20388 0.20706 0.20792 0.20960 0.21255 0.21503 0.22085 0.22102 0.22315 0.22672 0.22958 0.23347 0.23761 0.23930 0.24242 0.24515 0.24893 0.25381 0.25553 0.25731 0.26166 0.26284 0.26462 0.26800 0.27142 0.27472 0.28110 0.28362 0.28571 0.28747 0.29237 0.29431 0.29631 0.29953 0.30561 0.30697 0.31280 0.31449 0.31624 0.31798 0.32341 0.32737 0.32900 0.33449 0.33815 0.34111 0.34749 0.34875 0.35155 0.35217 0.35613 0.36088 0.36721 0.36936 0.37453 0.37879 0.38110 0.38654 0.38751 0.39276 0.39664 0.40183 0.40731 0.40871 0.41231 0.42165 0.42305 0.42675 0.43520 0.43862 0.44189 0.44763 0.45197 0.45433 0.45866 0.46267 0.46827 0.47341 0.48390 0.49053 0.49968 0.50347 0.51259 0.51879 0.52665 0.52938 0.53435 0.53637 0.55620 0.55759 0.56212 0.57151 0.57367 0.58044 0.58246 0.59512 0.59985 0.60541 0.61525 0.62395 0.63145 0.63909 0.64928 0.64989 0.65325 0.66110 0.66982 0.67696 0.68187 0.69134 0.69252 0.69555 0.70746 0.71892 0.72665 0.72978 0.73626 0.73836 0.74433 0.74563 0.75361 0.75671 0.76053 0.76767 0.77625 0.78576 0.79304 0.79997 0.80166 0.81704 0.81949 0.83167 0.83564 0.84421 0.85172 0.85967 0.86526 0.88171 0.88487 0.89161 0.89727 0.90548 0.91246 0.92127 0.92976 0.93536 0.93773 0.94821 0.95061 0.95416 0.95698 0.96219 0.97299 0.98275 0.98932 0.99942 1.00209 1.01081 1.01593 1.01996 1.02195 1.03284 1.03824 1.05247 1.05779 1.06439 1.06659 1.06791 1.07941 1.08339 1.08808 1.09354 1.10237 1.10687 1.12249 1.13370 1.14286 1.15401 1.16695 1.17133 1.17669 1.17906 1.18290 1.19474 1.20213 1.21475 1.22142 1.22727 1.23649 1.24045 1.24964 1.26070 1.26994 1.27755 1.28295 1.30154 1.31548 1.31842 1.33134 1.33644 1.34694 1.35727 1.36016 1.36207 1.37008 1.38330 1.39096 1.39768 1.41900 1.42750 1.43761 1.44876 1.46057 1.46313 1.47413 1.48477 1.49935 1.53234 1.53522 1.53687 1.54038 1.55156 1.55437 1.56860 1.57479 1.58468 1.59711 1.60649 1.61507 1.62835 1.63723 1.64277 1.65052 1.65741 1.66599 1.67026 1.67363 1.68400 1.68622 1.70219 1.71002 1.71594 1.72327 1.73067 1.73884 1.75060 1.75452 1.76160 1.77848 1.78109 1.78939 1.79362 1.79724 1.81372 1.81872 1.82645 1.84590 1.84991 1.85794 1.87011 1.89197 1.91150 1.91636 1.92560 1.92905 1.94036 1.95365 1.96848 1.97689 1.98573 2.01144 2.02799 2.03857 2.05204 2.06128 2.06565 2.07168 2.08447 2.10116 2.11329 2.12112 2.12547 2.12867 2.14515 2.15028 2.15830 2.17409 2.18578 2.19748 2.21056 2.22575 2.24863 2.26058 2.27996 2.30439 2.34003 2.35314 2.38396 2.40390 2.41719 2.43103 2.43657 2.45251 2.46064 2.46399 2.49763 2.51132 2.51703 2.52254 2.52762 2.53508 2.53899 2.54642 2.55112 2.55992 2.57025 2.57893 2.59366 2.59694 2.60619 2.61389 2.64310 2.66303 2.67022 2.69219 2.70663 2.71568 2.71728 2.73861 2.75667 2.76080 2.76690 2.77164 2.78036 2.80218 2.80772 2.81979 2.82225 2.82521 2.82911 2.84422 2.85132 2.85909 2.86353 2.87458 2.88715 2.89932 2.90918 2.91358 2.91790 2.92735 2.93429 2.94516 2.95335 2.95923 2.97791 2.99537 3.01072 3.02456 3.02894 3.03792 3.03982 3.04797 3.06359 3.08817 3.11462 3.12077 3.14509 3.15864 3.18819 3.20781 3.21107 3.22989 3.23209 3.25860 3.31019 3.33401 3.34058 3.35881 3.36743 3.39101 3.40615 3.43419 3.47163 3.50135 3.53941 3.54710 3.56440 3.59753 3.59973 3.63027 3.65751 3.68248 3.70252 3.73761 3.78279 3.79177 3.79997 3.81650 3.84546 3.86449 3.89127 3.92089 3.92884 3.94358 3.96664 3.98116 3.99891 4.01560 4.05846 4.07374 4.10569 4.11061 4.13957 4.36504 4.40810 4.41357 4.45718 4.52184 4.67532 4.75782 4.93799 4.98483 5.00526 5.01417 5.03870 5.06927 5.08404 5.08881 5.09835 5.11133 5.16252 5.20764 5.28376 5.29587 5.31465 5.32812 5.35045 5.38715 5.65465 5.79818 5.83466 5.92279 7.98707 8.20072 17.26735 17.36916 17.42909 17.45117 17.52553 17.57727 23.57280 23.79729 23.80150 23.83974 23.85949 23.86822 23.88881 23.91835 23.93127 23.97642 24.02157 24.13051 35.51726 35.57220 35.63300 35.70410 35.71205 49.88385 49.89587 49.92453 49.95191 50.01504 50.03806 189.15722 189.31468 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 0.688196 -0.233491 -0.260616 -0.218783 -0.117609 -0.312592 -0.285698 -0.175937 -0.484206 -0.434084 -0.104586 -0.270690 -0.214497 -0.859385 0.496502 0.622243 -0.343743 0.207055 -0.236460 0.159255 0.119895 0.238440 -0.570070 -0.179257 -0.233350 0.199162 0.467815 0.226483 0.196790 0.176633 0.178806 0.185882 0.190673 0.190933 0.186931 0.205089 0.188249 0.410025 -0.00000 0.1995 6.8736 -3.6220 7.7721 -139.4087 -159.4235 -160.9773 -14.7750 1.5899 0.0562 13.8612 -6.1537 -7.7075 -14.7750 1.5899 0.0562 -130.3265 122.0118 19.8318 32.2532 -12.4179 -108.1713 30.2855 20.7771 5.2351 -14.4841 -7230.3787 -2367.3852 -1756.0734 -54.8038 -94.0478 -110.0942 31.1297 85.3523 20.4250 -1823.8305 -1589.1190 -751.8622 -47.0611 0.8801 -40.9667 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum thifensulfuron-methyl CONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1987.0260274 RMSD=2.879e-10 PG=C01 [X(C12H13N5O6S2)] 0 -1.6989645185 -1.7829144277 -0.0444731616 0 -3.6879513398 2.0280362213 0.4160272795 0 -1.378540054 -2.2382409287 1.3058638532 0 -2.3551299758 -2.7018094809 -0.9686862266 0 -1.2609921802 2.509625627 1.8636408233 0 -1.00257692 -0.4887384246 -2.6747385583 0 -0.2282629938 0.5287863863 1.5565691008 0 3.5098855342 -1.055448588 1.7402182195 0 -0.212669345 -1.3231353278 -0.6869625369 0 1.1652998048 -0.0944163401 -2.1314046002 0 3.3432734598 0.6020423501 -1.8867120523 0 2.29189504 -0.6260042687 -0.1535122816 0 4.5284383396 0.1095531562 0.1104744484 0 -2.6973478013 -0.2963358483 -0.0060215783 0 -2.3918887212 0.8906079056 0.6359266074 0 -3.9538727975 -0.2933417124 -0.6643049054 0 -4.5998366718 0.9021134916 -0.5134201812 0 -0.0918578208 -0.6339217959 -1.8771290515 0 -1.1818809942 1.260753596 1.3904685651 0 2.3062003066 -0.0457193878 -1.3553636319 0 4.4379025689 0.6492072092 -1.1096342883 0 3.4265220447 -0.5152092233 0.5349466511 0 5.6449340784 1.3313050696 -1.665669486 0 -0.1177417934 2.989299091 2.6145951266 0 2.3515726173 -1.7556165844 2.2679520107 0 -4.3434306197 -1.131872855 -1.2221113153 0 0.5588014914 -1.2251857167 -0.0098561674 0 -5.5664424166 1.1841548154 -0.9068742227 0 6.1840859276 0.6266307714 -2.3091211537 0 5.356388077 2.1856757349 -2.2799003749 0 6.3161521772 1.64646136 -0.8670164146 0 -0.3745742017 4.0051627261 2.9056566851 0 0.0401824245 2.3647464021 3.4947931237 0 0.7723091897 2.9830159499 1.9837291554 0 2.0881138554 -2.5939173721 1.6215940551 0 1.5101032751 -1.071217009 2.3710832465 0 2.6702576511 -2.117971224 3.2428847799 0 1.231750128 0.3721908254 -3.0298704361 Gaussian 16 9-Sep-2024 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:-1.699,-1.7829,-.0445;-3.688,2.028,.416;-1.3785,-2.2382,1.3059;-2.3551,-2.7018,-.9687;-1.261,2.5096,1.8636;-1.0026,-.4887,-2.6747;-.2283,.5288,1.5566;3.5099,-1.0554,1.7402;-.2127,-1.3231,-.687;1.1653,-.0944,-2.1314;3.3433,.602,-1.8867;2.2919,-.626,-.1535;4.5284,.1096,.1105;-2.6973,-.2963,-.006;-2.3919,.8906,.6359;-3.9539,-.2933,-.6643;-4.5998,.9021,-.5134;-.0919,-.6339,-1.8771;-1.1819,1.2608,1.3905;2.3062,-.0457,-1.3554;4.4379,.6492,-1.1096;3.4265,-.5152,.5349;5.6449,1.3313,-1.6657;-.1177,2.9893,2.6146;2.3516,-1.7556,2.268;-4.3434,-1.1319,-1.2221;.5588,-1.2252,-.0099;-5.5664,1.1842,-.9069;6.1841,.6266,-2.3091;5.3564,2.1857,-2.2799;6.3162,1.6465,-.867;-.3746,4.0052,2.9057;.0402,2.3647,3.4948;.7723,2.983,1.9837;2.0881,-2.5939,1.6216;1.5101,-1.0712,2.3711;2.6703,-2.118,3.2429;1.2317,.3722,-3.0299; oldchk=opt-b3lyp-pople.chk #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 CONF33 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 2728.3030333629 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 -0.0455487037 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.323364 0.000000 1.460618 4.932171 0.000000 1.459141 5.105417 2.518373 0.000000 4.717904 2.866643 4.781963 6.031440 0.000000 3.012996 4.806061 4.364322 3.104464 5.445535 0.000000 3.173367 3.939293 3.007063 4.619224 2.254894 4.420281 0.000000 5.553958 7.941676 5.048204 6.666864 5.957035 6.338401 4.064146 0.000000 1.683230 4.952224 2.483552 2.563250 4.721717 2.295959 2.909174 4.451997 0.000000 3.925598 5.877777 4.783505 4.532531 5.350543 2.269447 3.991434 4.627108 2.344134 0.000000 5.874183 7.534865 6.368302 6.650565 6.237250 4.549418 4.961595 3.991198 4.217871 2.299674 0.000000 4.156596 6.567105 4.266284 5.154446 5.150154 4.150779 3.257164 2.292191 2.653941 2.337490 2.370122 0.000000 6.510452 8.442926 6.467881 7.513445 6.507799 6.221535 4.989304 2.247386 5.016633 4.047014 2.374008 2.369147 0.000000 1.791135 2.561665 2.689106 2.613454 3.664993 3.167226 3.036264 6.492715 2.773378 4.413397 6.390085 5.002297 7.238115 0.000000 2.844435 1.738355 3.356395 3.934666 2.325388 3.846204 2.379028 6.311698 3.376343 4.613240 6.272086 4.986096 6.984058 1.383560 0.000000 2.772657 2.574224 3.781076 2.906775 4.636674 3.576335 4.414560 7.878466 3.880411 5.328966 7.452807 6.275443 8.527145 1.418521 2.352049 0.000000 3.980496 1.721368 4.852667 4.270156 4.402544 4.421091 4.851277 8.641674 4.922305 6.070234 8.066534 7.068284 9.183834 2.305038 2.489210 1.367168 0.000000 2.694736 5.027571 3.789569 3.197472 5.024154 1.219290 3.627779 5.122054 1.380618 1.391462 3.650730 2.941631 5.084335 3.225459 3.732262 4.062277 4.953885 0.000000 3.404460 2.796184 3.505538 4.758574 1.337846 4.429309 1.213570 5.244024 3.454211 4.444022 5.625908 4.243919 5.964176 2.582896 1.473248 3.784342 3.928847 3.931303 0.000000 4.558248 6.585449 5.046444 5.378879 5.442117 3.589571 3.902937 3.471461 2.902285 1.380676 1.333209 1.334684 2.666671 5.188355 5.187869 6.302967 7.021439 2.523669 4.627437 0.000000 6.686623 8.382023 6.928419 7.575914 6.691706 5.774365 5.375523 3.448003 5.069182 3.508122 1.343238 2.673141 1.337194 7.281745 7.053461 8.456276 9.060914 4.770136 6.181138 2.255540 0.000000 5.311630 7.556320 5.162536 6.361575 5.734792 5.469890 3.935873 1.323438 3.922948 3.521310 2.668260 1.331777 1.335936 6.151612 5.986687 7.480485 8.217683 4.267458 5.012319 2.246957 2.254640 0.000000 8.139993 9.587578 8.420265 8.986257 7.844507 6.965643 6.746948 4.674943 6.505032 4.724057 2.424526 4.166599 2.427741 8.660099 8.371504 9.786690 10.318295 6.067752 7.479997 3.624863 1.493773 3.629556 0.000000 5.687260 4.301642 5.534398 7.087632 1.449497 6.391927 2.680626 5.503108 5.431978 5.803448 6.159496 5.151620 6.012532 4.931267 3.673061 6.020201 5.850641 5.770961 2.370390 5.554044 6.332441 5.400771 7.367363 0.000000 4.664216 7.363525 3.882303 5.790005 5.604140 6.106185 3.518539 1.452731 3.936229 4.849863 4.878858 2.672653 3.587800 5.726435 5.671546 7.105985 7.944914 4.940673 4.727976 4.006772 4.641556 2.386930 5.987378 5.360215 0.000000 2.967135 3.619140 4.050344 2.546029 5.681884 3.699331 5.235786 8.393796 4.169671 5.678842 7.907817 6.739833 9.056875 2.210562 3.369161 1.079832 2.169121 4.330459 4.748224 6.739071 8.960843 7.989974 10.297156 7.039945 7.575795 0.000000 2.325891 5.366539 2.551606 3.404522 4.557462 3.175194 2.479834 3.435181 1.031133 2.479405 3.822909 1.839366 4.189752 3.386043 3.687844 4.654124 5.602725 2.063894 3.342272 2.500987 4.446379 3.004113 5.928415 5.010722 2.946828 5.050757 0.000000 4.950214 2.447638 5.843589 5.041534 5.288623 5.172309 5.915591 9.716103 5.915890 6.960645 8.982315 8.099241 10.202764 3.351879 3.541779 2.200504 1.081055 5.849605 4.950559 7.980742 10.020689 9.264993 11.237989 6.734065 9.023122 2.638014 6.642904 0.000000 8.548510 10.336706 8.858268 9.262477 8.739954 7.281885 7.488081 5.135941 6.881240 5.073431 2.872151 4.622217 2.977076 9.221497 9.071402 10.311643 10.935878 6.415846 8.267197 4.049655 2.118593 4.122703 1.096029 8.338958 6.427508 10.728585 6.352926 11.847027 0.000000 8.397907 9.438906 8.819751 9.223573 7.814320 6.909763 6.975106 5.484142 6.772267 4.773478 2.591355 4.670994 3.272564 8.728893 8.379442 9.769168 10.192860 6.147824 7.554869 3.890699 2.138662 4.352301 1.091095 7.387015 6.726490 10.305898 6.309034 11.054251 1.765378 0.000000 8.756671 10.093260 8.889354 9.700976 8.100288 7.835224 7.067697 4.687550 7.174708 5.582169 3.311887 4.676306 2.552155 9.260613 8.869055 10.453580 10.947050 6.876268 7.839994 4.379689 2.140374 3.871470 1.089818 7.437730 6.092623 11.021431 6.490622 11.891651 1.771204 1.791128 0.000000 6.630167 4.591922 6.522835 7.994786 2.026861 7.192381 3.731841 6.485142 6.428366 6.674560 6.954884 6.157620 6.857722 5.689995 4.349906 6.635747 6.258741 6.669038 3.237178 6.461617 7.109496 6.364147 8.017544 1.087501 6.405086 7.692816 6.060359 7.031996 9.034623 7.940054 8.035070 0.000000 5.723122 4.846767 5.290716 7.164507 2.091579 6.876979 2.683193 5.178330 5.581352 6.242393 6.555771 5.227325 6.056728 5.179878 4.032514 6.349489 6.303558 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2.568570 8.118449 6.828844 6.858054 6.400716 5.441269 3.902465 4.138984 1.792888 0.000000 5.478055 8.099835 4.489908 6.582759 6.226692 7.152788 4.272050 2.022853 4.938292 5.936553 5.845014 3.728892 4.269273 6.533371 6.439962 7.904082 8.722672 6.003851 5.448504 5.056743 5.452180 3.236311 6.696276 5.852512 1.087821 8.372598 3.979402 9.796314 7.120716 7.499189 6.659939 6.846714 5.203413 5.586390 1.787176 1.789327 0.000000 4.705971 6.230529 5.694432 5.153995 5.893118 2.420648 4.815765 5.475564 3.232599 1.014583 2.412089 3.223932 4.560581 5.002839 5.180500 5.738425 6.373441 2.023120 5.114153 2.032994 3.747460 4.279302 4.717747 6.366347 5.817945 6.050855 3.482091 7.168111 5.010973 4.567693 5.670348 7.142076 6.925413 5.671303 5.582766 5.597429 6.900556 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:-1.6496,-1.5745,.9883;-3.8047,1.5628,-1.0621;-1.4175,-1.0863,2.3452;-2.1991,-2.9126,.7974;-1.5151,3.009,-.1218;-.8005,-2.1041,-1.8537;-.3908,1.3369,.8904;3.3771,.4817,2.1509;-.1359,-1.4909,.2567;1.3035,-1.2977,-1.5833;3.4296,-.4342,-1.7335;2.2934,-.4261,.3465;4.4749,.4844,.1899;-2.7011,-.4536,.0685;-2.489,.8974,-.1411;-3.9027,-.9476,-.5011;-4.6012,.0388,-1.14;.0509,-1.6635,-1.1003;-1.3547,1.7411,.2738;2.3789,-.6999,-.957;4.4589,.1596,-1.1071;3.367,.1669,.8655;5.6796,.4501,-1.9176;-.4511,3.9318,.2205;2.2078,.1633,2.952;-4.2176,-1.9788,-.4419;.5772,-.9425,.7606;-5.5443,-.0517,-1.6606;6.2917,-.4574,-1.9724;5.4083,.728,-2.9373;6.2756,1.2365,-1.4549;-.7661,4.8914,-.1827;-.3387,3.9875,1.304;.4845,3.6096,-.2391;2.0253,-.9122,2.946;1.3366,.7025,2.5812;2.4636,.4958,3.9556;1.4218,-1.4723,-2.5757; 0.3085243 0.1336294 0.1234919 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= 2.91D-06 NBF= 1108 NBsUse= 1106 1.00D-06 EigRej= 6.96D-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 -1987.03011905664 -1987.16902874027 -0.138909683627 -1987.16545780168 0.003570938590 -1987.17194058217 -0.006482780487 -1987.17209849237 -0.000157910205 -1987.17211398053 -0.000015488156 -1987.17211662646 -0.000002645933 -1987.17211682393 -0.000000197467 -1987.17211685525 -0.000000031324 -1987.17211685701 -0.000000001761 -1987.17211685730 -0.000000000286 -1987.17211685726 0.000000000041 -1987.17211686 12 1.980840435359e+03 -1.013472192693e+04 3.438446978054e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412391230 LenY= 1410807408 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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7.40895 7.43041 7.44943 7.45909 7.49219 7.49520 7.50464 7.56952 7.59185 7.59463 7.62349 7.64088 7.71764 7.71900 7.83142 7.83528 7.87169 7.90365 7.92725 7.92859 7.93478 7.94719 7.98580 8.00340 8.01920 8.03454 8.07076 8.09186 8.10113 8.16370 8.19542 8.19828 8.22860 8.23988 8.28086 8.35468 8.44342 8.46819 8.51543 8.54131 8.73574 9.19172 10.31090 10.32675 10.36701 10.40475 10.43734 10.47758 10.50334 10.53949 10.57735 10.64534 10.66637 10.68542 10.71481 10.72840 10.75432 10.90571 10.98283 11.05283 11.17374 11.21087 11.27655 11.31245 11.46857 11.51665 11.79494 14.33942 14.36196 14.37426 14.38322 14.39516 14.40515 14.41095 14.42107 14.43817 14.45299 14.45727 14.47432 14.48895 14.49787 14.50592 14.51135 14.51791 14.53657 14.65738 14.67760 14.70069 14.77197 14.80633 14.86547 14.93552 15.02774 15.09017 15.09249 15.09691 15.22668 17.42787 17.87254 17.93732 17.97838 17.99529 18.25437 23.99341 24.29765 24.29803 24.42015 24.73829 25.03262 25.11223 25.16382 25.17966 25.25123 25.37604 25.52889 35.97238 36.14863 36.29825 36.30110 36.43269 50.07921 50.19100 50.22238 50.28334 50.47604 50.48367 189.64601 190.22964 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 1.250890 -0.178569 -0.619128 -0.658399 -0.555440 -0.802890 -0.665767 -0.663502 -0.619329 -0.992109 -1.007817 -0.953788 -1.062217 -0.043075 0.403231 0.128999 -0.514064 1.387177 0.546904 1.411864 0.686347 1.332483 -0.298159 -0.062162 -0.177795 0.190434 0.428744 0.191053 0.181532 0.163831 0.162840 0.161455 0.177820 0.184453 0.192965 0.249935 0.163933 0.277320 -0.00000 0.2948 6.7525 -3.4633 7.5946 -138.4241 -158.1925 -159.7332 -14.4247 1.7974 0.0827 13.6925 -6.0759 -7.6166 -14.4247 1.7974 0.0827 -125.8521 117.0357 21.9925 29.8882 -12.1237 -104.4317 30.4772 20.4721 5.1374 -14.0820 -7204.9400 -2351.2329 -1747.4762 -44.6761 -89.2178 -106.6233 27.3227 84.4179 18.9201 -1812.1803 -1579.1085 -748.9157 -44.4928 0.8950 -38.7963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 ALCAMI 2024-09-09T00:00:00.000 0 Single Point thifensulfuron-methyl CONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1987.1721169 RMSD=4.991e-09 Dipole=0.2640924,2.9276421,0.5357156 Quadrupole=8.5582835,-4.3161665,-4.242117,-9.7248098,-6.5600106,1.5217403 PG=C01 [X(C12H13N5O6S2)] 0 -1.6989645185 -1.7829144277 -0.0444731616 0 -3.6879513398 2.0280362213 0.4160272795 0 -1.378540054 -2.2382409287 1.3058638532 0 -2.3551299758 -2.7018094809 -0.9686862266 0 -1.2609921802 2.509625627 1.8636408233 0 -1.00257692 -0.4887384246 -2.6747385583 0 -0.2282629938 0.5287863863 1.5565691008 0 3.5098855342 -1.055448588 1.7402182195 0 -0.212669345 -1.3231353278 -0.6869625369 0 1.1652998048 -0.0944163401 -2.1314046002 0 3.3432734598 0.6020423501 -1.8867120523 0 2.29189504 -0.6260042687 -0.1535122816 0 4.5284383396 0.1095531562 0.1104744484 0 -2.6973478013 -0.2963358483 -0.0060215783 0 -2.3918887212 0.8906079056 0.6359266074 0 -3.9538727975 -0.2933417124 -0.6643049054 0 -4.5998366718 0.9021134916 -0.5134201812 0 -0.0918578208 -0.6339217959 -1.8771290515 0 -1.1818809942 1.260753596 1.3904685651 0 2.3062003066 -0.0457193878 -1.3553636319 0 4.4379025689 0.6492072092 -1.1096342883 0 3.4265220447 -0.5152092233 0.5349466511 0 5.6449340784 1.3313050696 -1.665669486 0 -0.1177417934 2.989299091 2.6145951266 0 2.3515726173 -1.7556165844 2.2679520107 0 -4.3434306197 -1.131872855 -1.2221113153 0 0.5588014914 -1.2251857167 -0.0098561674 0 -5.5664424166 1.1841548154 -0.9068742227 0 6.1840859276 0.6266307714 -2.3091211537 0 5.356388077 2.1856757349 -2.2799003749 0 6.3161521772 1.64646136 -0.8670164146 0 -0.3745742017 4.0051627261 2.9056566851 0 0.0401824245 2.3647464021 3.4947931237 0 0.7723091897 2.9830159499 1.9837291554 0 2.0881138554 -2.5939173721 1.6215940551 0 1.5101032751 -1.071217009 2.3710832465 0 2.6702576511 -2.117971224 3.2428847799 0 1.231750128 0.3721908254 -3.0298704361