Gaussian 16 GINC-HAMILTON05 ALCAMI Optimization primisulfuron-methyl CONF88 octanol EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 119 119 762 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C15H12F4N4O7S)] C1[X(C15H12F4N4O7S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 456.24171279999985 0 1 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;5;13;14;15;16;6;7;8;9;10;11;12;1;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4123,-.2037,-1.6908;.3582,4.3341,.7623;.1118,3.1518,-1.0291;7.0101,-1.5463,.5903;5.2091,-2.4308,1.3951;-2.6875,-.7485,-3;-2.6993,1.1889,-1.4054;-3.7139,1.4292,1.6481;-1.6087,.7172,1.39;-.6652,-2.5802,-1.7617;1.8501,2.8369,.3351;5.2363,-.3247,.6744;-.7844,-.3518,-1.3596;1.1739,-1.5482,-.9706;1.4685,.6696,-.3124;3.1931,-.9265,-.1513;-3.2194,-1.2079,-.4747;-3.4057,-.7242,.8204;-3.7308,-2.4353,-.8638;-4.1164,-1.4982,1.7252;-4.4212,-3.2062,.0592;-4.6117,-2.739,1.3485;-2.799,.555,1.2978;-.1386,-1.5556,-1.3916;1.9623,-.5503,-.4599;2.2906,1.5824,.1779;3.9834,.0046,.3366;3.5981,1.3205,.5341;-3.262,2.6988,2.1307;.5008,3.1037,.2586;5.6821,-1.6084,.4422;-3.6028,-2.7928,-1.8748;-.3003,.4599,-.9693;-4.2737,-1.1415,2.7343;-4.8141,-4.1687,-.2376;-5.1539,-3.337,2.0681;1.6254,-2.4521,-1.0329;4.2581,2.0735,.9379;-2.6173,2.5915,3.0012;-4.1572,3.2465,2.4082;-2.737,3.2468,1.3485;-.1173,2.3962,.8095;5.4289,-1.9975,-.5431; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478434/Gau-2278271.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478434/" 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 primisulfuron-methyl CONF88 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 19 19 19 19 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 4 5 8 8 9 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 26 27 28 29 29 29 30 31 6 7 13 17 30 30 31 31 23 29 23 24 26 30 27 31 24 33 24 25 37 25 26 25 27 18 19 20 23 21 32 22 34 22 35 36 28 28 38 39 40 41 42 43 1.4444 1.4503 1.6678 1.7717 1.3371 1.346 1.3377 1.3447 1.313 1.4314 1.2048 1.21 1.3388 1.3775 1.3387 1.3786 1.3666 1.0225 1.3783 1.3706 1.0123 1.3242 1.3227 1.3235 1.3152 1.3949 1.3855 1.3868 1.4941 1.3867 1.08 1.3881 1.0818 1.3845 1.0811 1.0814 1.3802 1.3853 1.0797 1.0886 1.0856 1.0899 1.0891 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 6 6 6 7 7 13 23 26 27 1 1 24 24 24 25 25 25 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 8 8 9 10 10 13 14 14 15 11 11 15 12 12 16 26 26 27 8 8 8 39 39 40 2 2 2 3 3 11 4 4 4 5 5 12 1 1 1 1 1 1 8 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 7 13 17 13 17 17 29 30 31 24 33 33 25 37 37 26 27 18 19 19 20 23 23 21 32 32 22 34 34 22 35 35 21 36 36 9 18 18 13 14 14 15 16 16 15 28 28 16 28 28 27 38 38 39 40 41 40 41 41 3 11 42 11 42 42 5 12 43 12 43 43 120.1904 109.4217 108.758 103.8431 108.6026 104.9521 117.4212 119.8153 119.2896 122.3326 117.8717 118.9774 131.72 113.6468 114.6161 116.4432 116.3599 120.1025 118.5213 121.2462 118.7284 122.6413 118.519 119.2945 120.8265 119.878 120.3127 119.9476 119.7332 120.052 119.5445 120.402 120.3492 119.5138 120.1359 125.3313 111.8603 122.7459 123.1911 120.8238 115.9851 119.8522 114.5079 125.6399 119.0605 117.3345 123.6032 118.8027 117.2598 123.9364 114.0154 122.9049 123.078 111.6652 105.8681 110.8622 109.4901 109.7678 109.0855 107.2587 105.1747 110.2832 110.0684 110.0675 113.7019 107.4043 105.0229 110.3381 109.6556 109.9274 114.1926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 6 6 7 7 17 17 6 6 7 7 13 13 29 29 23 23 23 30 30 26 26 26 31 31 27 27 27 1 1 33 33 25 25 37 37 24 24 37 37 26 26 25 25 27 27 25 25 1 1 19 19 1 1 18 18 17 17 23 23 17 17 20 20 17 17 32 32 18 18 34 34 19 19 35 35 11 11 15 15 12 12 16 16 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 11 11 11 11 11 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 23 23 29 29 29 26 26 30 30 30 27 27 31 31 31 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 28 28 28 28 28 28 28 28 24 33 24 33 24 33 18 19 18 19 18 19 9 18 39 40 41 15 28 2 3 42 16 28 4 5 43 10 14 10 14 10 13 10 13 15 16 15 16 14 16 11 28 14 15 12 28 20 23 20 23 21 32 21 32 22 34 22 34 8 9 8 9 22 35 22 35 21 36 21 36 20 36 20 36 27 38 27 38 26 38 26 38 -56.3772 134.0966 174.1249 4.5986 60.1795 -109.3468 -163.5138 12.3936 -31.0853 144.822 79.4746 -104.6181 2.5689 179.7492 -58.1823 -177.2699 64.5586 13.5885 -166.8925 165.6804 -79.0829 44.9273 3.1273 -177.2269 166.4177 -78.4495 45.415 6.0311 -173.9099 175.4461 -4.4949 -176.7354 3.2072 1.6513 -178.4062 -0.5307 179.4146 -178.9051 1.0402 -179.5618 0.4994 179.2753 -0.2117 179.7054 -0.3529 179.5295 -0.0911 175.8956 -7.9999 0.1019 176.2064 -176.9603 2.6743 -1.1018 178.5328 1.0068 -179.9144 -175.2602 3.8186 118.3251 -64.4099 -65.5626 111.7024 0.9957 -179.4419 -178.6424 0.92 -1.1157 179.2712 179.8036 0.1905 0.0985 179.7092 -179.4601 0.1506 -179.6613 0.8045 -0.1661 -179.7003 -179.299 0.2342 0.3269 179.8602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 793 A 762 A 1226 793 3580.2617454324 43 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= 762 RedAO= T EigKep= 1.07D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 8.70D-07 NBFU= 760 Berny optimization. local minimum Step number 19 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00620 0.00971 0.01196 0.01510 0.01662 0.01792 0.01908 0.01962 0.02007 0.02024 0.02198 0.02255 0.02264 0.02269 0.02274 0.02280 0.02291 0.02315 0.02381 0.02426 0.02466 0.02502 0.02577 0.02659 0.02784 0.02948 0.03153 0.03641 0.05025 0.06667 0.10151 0.10479 0.10620 0.10786 0.10826 0.11190 0.13361 0.14097 0.14691 0.14836 0.15638 0.15903 0.15949 0.15973 0.15994 0.16001 0.16009 0.16024 0.16055 0.16121 0.16340 0.16737 0.20475 0.21994 0.22471 0.22854 0.23164 0.23407 0.23449 0.23652 0.23872 0.24213 0.24493 0.24648 0.24767 0.24945 0.25005 0.25026 0.25032 0.25391 0.25893 0.26482 0.26771 0.27834 0.29196 0.29671 0.33733 0.34706 0.34896 0.34940 0.35133 0.35294 0.35778 0.35843 0.35890 0.35948 0.36021 0.36067 0.38796 0.39719 0.40922 0.43388 0.44652 0.45088 0.45606 0.45881 0.47206 0.47680 0.47792 0.48418 0.48722 0.49398 0.50037 0.50861 0.52108 0.55187 0.55760 0.56822 0.57115 0.57434 0.57830 0.59332 0.60790 0.62485 0.62823 0.64571 0.66891 0.92137 0.97143 1.01646 1.02814 1.58772 -4.31479229e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.75477 2.76628 3.19244 3.39932 2.55959 2.57781 2.55832 2.57841 2.50924 2.74661 2.29638 2.30529 2.56803 2.63011 2.57399 2.62166 2.60501 1.93909 2.62672 2.61427 1.91651 2.52029 2.51208 2.52401 2.50347 2.65339 2.62829 2.63472 2.82995 2.63385 2.04407 2.63514 2.04702 2.62899 2.04719 2.04798 2.61768 2.62542 2.03981 2.06102 2.05468 2.06100 2.05643 2.05590 2.09348 1.89702 1.89231 1.80226 1.90227 1.86314 2.03011 2.07789 2.07622 2.15273 2.01739 2.05142 2.29894 1.97621 2.00803 2.03081 2.01910 2.11133 2.04888 2.11942 2.06679 2.14456 2.06955 2.08147 2.09546 2.10620 2.10293 2.07940 2.10073 2.09527 2.08520 2.10264 2.10013 2.08586 2.09720 2.17149 1.96041 2.15053 2.16132 2.10298 2.01882 2.08299 2.00471 2.19545 2.07697 2.04664 2.15955 2.07557 2.03480 2.17277 1.98857 2.14729 2.14731 1.92179 1.83496 1.91373 1.93354 1.92751 1.93032 1.86710 1.83552 1.92867 1.91146 1.92075 1.99462 1.86751 1.83846 1.92813 1.91381 1.91391 1.99668 -1.03873 2.48287 3.00341 0.24183 0.99905 -1.76253 -2.89099 0.16136 -0.58451 2.46784 1.35129 -1.87955 0.02677 3.12758 -1.03086 -3.11431 1.09334 0.14514 -3.00300 2.83721 -1.44496 0.71902 0.07204 -3.07900 2.85342 -1.42567 0.73263 0.17487 -2.97837 2.92959 -0.22365 -3.07477 0.07805 0.06158 -3.06878 0.04132 -3.10861 -3.09495 0.03830 3.12289 -0.00938 -3.13281 0.01578 -3.13561 -0.00298 3.14129 0.00995 3.03317 -0.18209 -0.01555 3.05238 -3.05940 0.07163 -0.00749 3.12353 0.02630 -3.13280 -3.04484 0.07924 2.21901 -0.96280 -0.99636 2.10502 0.02001 -3.13413 -3.11095 0.01810 -0.01425 3.12994 -3.13811 0.00607 -0.00937 3.12961 -3.13830 0.00069 3.13896 0.00318 -0.00952 3.13789 -3.13570 0.00008 -0.00414 3.13164 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 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-0.00013 -0.00002 -0.00020 -0.00017 0.00010 0.00014 0.00005 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00004 -0.00008 -0.00001 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00002 -0.00004 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 2.75476 2.76627 3.19245 3.39931 2.55960 2.57782 2.55832 2.57843 2.50923 2.74660 2.29639 2.30527 2.56803 2.63009 2.57399 2.62165 2.60502 1.93910 2.62672 2.61426 1.91651 2.52030 2.51208 2.52401 2.50346 2.65338 2.62829 2.63472 2.82994 2.63384 2.04407 2.63513 2.04702 2.62900 2.04719 2.04798 2.61767 2.62542 2.03981 2.06102 2.05468 2.06100 2.05643 2.05590 2.09349 1.89701 1.89232 1.80225 1.90226 1.86316 2.03012 2.07789 2.07622 2.15270 2.01739 2.05143 2.29895 1.97620 2.00802 2.03080 2.01910 2.11132 2.04890 2.11941 2.06680 2.14453 2.06956 2.08147 2.09546 2.10621 2.10291 2.07940 2.10074 2.09528 2.08520 2.10264 2.10013 2.08586 2.09720 2.17149 1.96043 2.15050 2.16132 2.10299 2.01882 2.08300 2.00470 2.19545 2.07697 2.04664 2.15956 2.07557 2.03480 2.17278 1.98857 2.14729 2.14731 1.92180 1.83496 1.91373 1.93354 1.92750 1.93031 1.86710 1.83552 1.92867 1.91148 1.92075 1.99462 1.86750 1.83847 1.92812 1.91382 1.91389 1.99669 -1.03879 2.48286 3.00335 0.24182 0.99900 -1.76253 -2.89097 0.16134 -0.58449 2.46783 1.35130 -1.87957 0.02674 3.12754 -1.03068 -3.11414 1.09352 0.14511 -3.00303 2.83727 -1.44490 0.71908 0.07194 -3.07907 2.85356 -1.42552 0.73277 0.17490 -2.97846 2.92957 -0.22379 -3.07461 0.07833 0.06144 -3.06880 0.04112 -3.10877 -3.09485 0.03844 3.12294 -0.00937 -3.13282 0.01577 -3.13564 -0.00297 3.14130 0.00993 3.03312 -0.18217 -0.01556 3.05234 -3.05936 0.07166 -0.00749 3.12354 0.02631 -3.13279 -3.04480 0.07929 2.21900 -0.96281 -0.99640 2.10497 0.02002 -3.13412 -3.11094 0.01811 -0.01424 3.12994 -3.13811 0.00607 -0.00939 3.12960 -3.13831 0.00068 3.13897 0.00318 -0.00951 3.13788 -3.13572 0.00007 -0.00413 3.13166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000465 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.411407e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 4 5 8 8 9 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 26 27 28 29 29 29 30 31 6 7 13 17 30 30 31 31 23 29 23 24 26 30 27 31 24 33 24 25 37 25 26 25 27 18 19 20 23 21 32 22 34 22 35 36 28 28 38 39 40 41 42 43 1.4578 1.4639 1.6894 1.7988 1.3545 1.3641 1.3538 1.3644 1.3278 1.4534 1.2152 1.2199 1.3589 1.3918 1.3621 1.3873 1.3785 1.0261 1.39 1.3834 1.0142 1.3337 1.3293 1.3357 1.3248 1.4041 1.3908 1.3942 1.4975 1.3938 1.0817 1.3945 1.0832 1.3912 1.0833 1.0837 1.3852 1.3893 1.0794 1.0906 1.0873 1.0906 1.0882 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 6 6 6 7 7 13 23 26 27 1 1 24 24 24 25 25 25 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 8 8 9 10 10 13 14 14 15 11 11 15 12 12 16 26 26 27 8 8 8 39 39 40 2 2 2 3 3 11 4 4 4 5 5 12 1 1 1 1 1 1 8 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 7 13 17 13 17 17 29 30 31 24 33 33 25 37 37 26 27 18 19 19 20 23 23 21 32 32 22 34 34 22 35 35 21 36 36 9 18 18 13 14 14 15 16 16 15 28 28 16 28 28 27 38 38 39 40 41 40 41 41 3 11 42 11 42 42 5 12 43 12 43 43 119.9474 108.6914 108.4215 103.262 108.9921 106.7501 116.317 119.0541 118.9585 123.3421 115.5877 117.5379 131.7195 113.2285 115.0515 116.3569 115.686 120.9703 117.3924 121.4337 118.4183 122.8744 118.5765 119.2597 120.061 120.6765 120.4887 119.1408 120.3628 120.0504 119.4734 120.4723 120.3285 119.5108 120.1606 124.417 112.3232 123.2163 123.8348 120.4919 115.67 119.3468 114.8614 125.7899 119.0015 117.2641 123.7333 118.9212 116.5856 124.4908 113.9365 123.0306 123.032 110.1102 105.1353 109.6485 110.7837 110.438 110.599 106.9771 105.1675 110.5049 109.5188 110.0511 114.2834 107.0005 105.3361 110.4738 109.6531 109.6591 114.4012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 6 6 7 7 17 17 6 6 7 7 13 13 29 29 23 23 23 30 30 26 26 26 31 31 27 27 27 1 1 33 33 25 25 37 37 24 24 37 37 26 26 25 25 27 27 25 25 1 1 19 19 1 1 18 18 17 17 23 23 17 17 20 20 17 17 32 32 18 18 34 34 19 19 35 35 11 11 15 15 12 12 16 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 11 11 11 11 11 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 23 23 29 29 29 26 26 30 30 30 27 27 31 31 31 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 28 28 28 28 28 28 28 24 33 24 33 24 33 18 19 18 19 18 19 9 18 39 40 41 15 28 2 3 42 16 28 4 5 43 10 14 10 14 10 13 10 13 15 16 15 16 14 16 11 28 14 15 12 28 20 23 20 23 21 32 21 32 22 34 22 34 8 9 8 9 22 35 22 35 21 36 21 36 20 36 20 36 27 38 27 38 26 38 26 -59.5151 142.2578 172.0827 13.8557 57.2416 -100.9855 -165.6413 9.2453 -33.4897 141.3969 77.4231 -107.6903 1.534 179.1972 -59.0639 -178.4371 62.6439 8.3162 -172.059 162.5604 -82.7899 41.197 4.1277 -176.4137 163.4887 -81.6849 41.9765 10.0195 -170.6481 167.8532 -12.8144 -176.1715 4.4721 3.5282 -175.8283 2.3675 -178.1101 -177.3278 2.1946 178.9285 -0.5373 -179.4966 0.9044 -179.6573 -0.1705 179.9825 0.5699 173.7877 -10.4329 -0.8907 174.8886 -175.2907 4.1038 -0.4292 178.9653 1.5072 -179.496 -174.4567 4.5401 127.14 -55.1643 -57.087 120.6088 1.1464 -179.5721 -178.2443 1.0372 -0.8162 179.3322 -179.8007 0.3476 -0.5369 179.3137 -179.8111 0.0395 179.8493 0.1823 -0.5453 179.7878 -179.6621 0.0049 -0.237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0536208409 PCM SMD-Coulomb. 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11.413741 4.294945 6.896268 2.475862 2.485083 0.000000 4.715194 7.144582 5.940224 5.786669 4.456464 5.113684 5.694222 7.068639 4.969969 2.412705 5.511936 4.597190 3.228066 1.014171 3.226912 2.392748 5.115652 5.669309 5.526759 6.532033 6.392105 6.850590 5.762701 2.018070 2.032372 4.293930 3.712317 4.576256 7.625493 5.828156 4.479283 5.495226 3.491566 7.181047 6.956032 7.697323 0.000000 7.526313 4.578445 4.706365 4.584597 4.658310 8.517645 7.344188 7.792661 5.879775 7.331929 2.613741 2.606180 6.066901 5.153158 3.375788 3.380649 8.300627 8.121181 9.429281 9.147156 10.304505 10.178276 7.082171 6.189585 3.770506 2.171184 2.174925 1.079424 7.248371 3.995810 3.989383 9.757043 5.207488 9.263993 11.219744 11.014168 5.634437 0.000000 5.552226 3.797837 4.943585 10.360032 9.079890 6.991951 4.834092 2.095728 2.649692 7.185898 4.827201 8.262945 5.551373 6.616370 5.287324 7.121341 5.203636 4.043032 6.455485 4.522788 6.751515 5.915938 2.656058 6.388571 6.223513 5.364893 7.150533 6.372653 1.090645 3.974763 9.246013 7.348715 4.935101 4.051405 7.816361 6.497373 7.441752 6.740960 0.000000 5.837330 4.462053 5.492914 11.981245 10.753336 7.157821 4.864517 2.029763 3.726426 8.028910 5.983468 9.849379 6.298484 7.811544 6.533167 8.583611 5.495198 4.376048 6.680080 4.764329 6.933395 6.092251 3.228934 7.329351 7.551715 6.690644 8.670097 7.829284 1.087289 4.856568 10.849200 7.559353 5.797714 4.287115 7.967221 6.628287 8.689975 8.191526 1.792562 0.000000 4.747952 2.872166 3.705950 10.606017 9.552845 6.104588 3.666013 2.089979 2.708933 6.938397 4.334734 8.443530 4.953071 6.474610 4.965146 7.160442 4.890810 4.059005 6.234851 4.921667 6.819443 6.259131 2.674061 6.078024 6.096990 5.093832 7.212973 6.314371 1.090633 3.115221 9.484800 6.970820 4.304926 4.766807 7.894458 7.019046 7.419979 6.711898 1.791567 1.790555 0.000000 4.066304 2.012822 2.015676 8.233518 7.351793 5.386135 3.379795 3.595657 2.160539 5.497572 2.089746 6.074274 3.418786 4.421631 2.526599 4.785558 4.728686 4.350279 6.088038 5.524659 6.962299 6.723345 3.092966 4.392952 3.769307 2.620725 4.798306 3.924370 3.199095 1.088216 7.119460 6.612229 2.465204 5.671652 8.005158 7.634005 5.390105 4.468692 3.193589 4.195720 2.517770 0.000000 8.168648 8.261911 7.451606 2.011649 2.010987 8.649447 8.766012 9.883961 7.634371 6.291221 6.108290 2.086948 6.491824 4.327453 4.789135 2.502019 8.789828 9.086963 9.384151 9.959284 10.209533 10.480255 8.727798 5.683112 3.761977 4.823583 2.622541 3.946296 9.961231 7.158547 1.087937 9.390934 6.253615 10.377786 10.804375 11.259214 3.913265 4.493495 9.514349 11.037933 9.615493 7.199592 0.000000 C15H12F4N4O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.24171279999985 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;5;13;14;15;16;6;7;8;9;10;11;12;1;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4657,-.5158,-1.5394;.319,4.3325,-.1674;.1917,2.9149,-1.8253;7.1352,-1.451,.5325;5.4283,-2.1366,1.7119;-2.8414,-1.3641,-2.6638;-2.6579,.9331,-1.6209;-3.3502,1.9327,1.6362;-1.3701,.9747,1.1615;-.7531,-2.9537,-1.0461;1.8691,2.8063,-.3282;5.3284,-.232,.5195;-.8045,-.672,-1.2747;1.1388,-1.7897,-.5915;1.475,.529,-.4846;3.2249,-1.0164,-.0424;-3.2864,-1.133,-.0625;-3.3556,-.3549,1.1043;-3.9393,-2.3573,-.1576;-4.1154,-.8281,2.1732;-4.6709,-2.8257,.9323;-4.7624,-2.0606,2.0906;-2.5775,.912,1.2838;-.1944,-1.8716,-.9762;1.9682,-.7048,-.3702;2.318,1.5268,-.2376;4.0317,.0105,.1801;3.6478,1.3436,.104;-2.6796,3.2041,1.8517;.5073,3.034,-.5035;5.7845,-1.542,.5366;-3.8848,-2.9308,-1.0732;-.3159,.1889,-1.0046;-4.1836,-.2333,3.076;-5.1752,-3.7822,.8644;-5.3399,-2.418,2.9351;1.5695,-2.6962,-.4459;4.3234,2.1625,.299;-1.9288,3.1038,2.6364;-3.4654,3.8916,2.1551;-2.2167,3.5367,.9219;-.1348,2.3889,.093;5.4414,-2.1484,-.299; 0.1997920 0.0841339 0.0712958 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= 767 767 767 767 767 MxSgAt= 43 MxSgA2= 43. 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= 762 RedAO= T EigKep= 1.11D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.33D-07 NBFU= 760 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= 766 766 766 766 766 MxSgAt= 43 MxSgA2= 43. 1 9.45040973e-02 -9.20175715e-02 2.67537460e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 9 9 9 9 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001452198 -0.004041132 0.004364313 -0.002285381 0.013609572 0.005843322 -0.004640267 0.000304863 -0.013633101 0.014459433 -0.000281454 0.001032802 -0.004911917 -0.009624276 0.010085074 -0.003091454 -0.004785217 -0.014974437 -0.002166096 0.016056229 0.001243254 -0.011429901 0.002353100 0.001288650 0.016985070 0.004770136 0.001734574 -0.006354952 -0.016431346 -0.004700970 0.006493887 0.012086657 0.002719320 0.011566439 0.006180715 0.005461121 0.003572738 0.005700844 -0.001569156 0.001006341 -0.006140948 -0.000834537 -0.009666759 0.003289754 -0.002555641 0.004686130 -0.011266775 -0.001406785 -0.002566529 -0.001647427 0.000377776 0.000628459 0.001959847 0.001893834 -0.000314296 -0.003682987 -0.004489034 -0.001482298 -0.000114008 0.004917701 -0.001541246 -0.004242741 -0.001413827 -0.002543815 -0.002176475 0.003332512 -0.004661901 -0.009717690 -0.002528936 0.004498783 0.005787438 0.001589067 -0.000206403 0.000746065 0.000326430 0.005548651 -0.005936127 0.001216007 -0.006690749 0.006904883 -0.001325369 0.003902782 0.003682953 0.001965600 0.002061036 0.012245579 0.003683609 -0.005641178 -0.010236481 0.007176016 -0.003345213 -0.000624404 -0.011515103 0.001215716 0.001097919 -0.001386972 0.000613501 0.002219456 0.002309269 0.000258785 0.001628569 0.000888886 -0.000564326 -0.001433850 -0.000579251 -0.000920562 -0.000950991 0.001185163 -0.000086884 -0.001814667 -0.000416416 -0.000089470 -0.000128234 -0.000056165 0.001455902 -0.002712657 0.001015140 -0.002308073 -0.000202300 0.000274951 0.001343760 -0.001442976 -0.002195264 -0.000876369 -0.001200283 -0.000346476 -0.000459177 0.000210867 0.000003049 0.016985070 0.005569364 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2122.55340574348 -2122.55340656452 -0.000000821039 -2122.55340656383 0.000000000691 -2122.55340657190 -0.000000008071 -2122.55340657232 -0.000000000417 -2122.55340657257 -0.000000000256 -2122.55340657246 0.000000000117 -2122.55340657245 0.000000000002 -2122.55340657 8 2.116035499703e+03 -1.211767898122e+04 4.318612504409e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414305309 LenY= 1413675667 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) PT217807.800S Sat Sep 7 04:11:57 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 39 40 41 42 43 S F F F F O O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.597924 -0.114513 -0.126029 -0.132053 -0.168785 -0.131808 -0.256737 0.022459 -0.183483 -0.343670 -0.226605 -0.218696 -0.570273 -0.500194 -0.252396 -0.138862 -0.006543 0.872504 -0.039491 -0.133899 -0.413822 -0.300722 -1.036011 0.441378 -0.111386 0.626258 0.502790 -0.700560 -0.209920 0.167183 0.216382 0.198134 0.481877 0.176902 0.175542 0.176633 0.414810 0.186317 0.188946 0.181621 0.192984 0.249680 0.246133 -0.00000 -89.09975 -24.71749 -24.71628 -24.71266 -24.71104 -19.21036 -19.21007 -19.19124 -19.14646 -19.14596 -19.13668 -19.12577 -14.38289 -14.37538 -14.34912 -14.34487 -10.40824 -10.40411 -10.34668 -10.33179 -10.32536 -10.31991 -10.31823 -10.23895 -10.22755 -10.22634 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1.11159 1.11445 1.13044 1.13836 1.14742 1.15389 1.15570 1.16951 1.17706 1.18067 1.18815 1.19663 1.19989 1.20468 1.21447 1.21737 1.22591 1.23429 1.24296 1.25100 1.25620 1.26069 1.26826 1.27695 1.27953 1.28461 1.29537 1.30349 1.31887 1.32895 1.33672 1.34665 1.34755 1.35757 1.36278 1.36653 1.37131 1.38393 1.39026 1.39706 1.40163 1.41019 1.42164 1.42485 1.43314 1.44244 1.44888 1.45737 1.46188 1.47339 1.48233 1.48411 1.49270 1.49779 1.49934 1.50544 1.51871 1.52472 1.52635 1.54213 1.55227 1.55625 1.55921 1.56845 1.57447 1.58244 1.58446 1.59473 1.60115 1.60842 1.61290 1.61646 1.62943 1.64360 1.65355 1.66392 1.67422 1.67752 1.68316 1.68960 1.69730 1.70826 1.71257 1.71771 1.72788 1.73167 1.74083 1.75029 1.75709 1.76612 1.77118 1.77704 1.78294 1.79317 1.79842 1.80792 1.81028 1.81113 1.82516 1.83453 1.83855 1.85648 1.85711 1.87960 1.89000 1.89744 1.89990 1.90587 1.91449 1.91630 1.93132 1.94431 1.94979 1.95557 1.96332 1.97360 1.97633 1.98311 1.98911 1.99741 2.01659 2.02106 2.03233 2.04054 2.06052 2.06524 2.07422 2.08534 2.09834 2.10759 2.11912 2.12479 2.13569 2.14387 2.15471 2.17019 2.17267 2.19147 2.20919 2.22331 2.22825 2.25969 2.28056 2.28323 2.32071 2.32944 2.33677 2.36287 2.37750 2.39541 2.40224 2.40749 2.41503 2.44541 2.45233 2.47558 2.50933 2.52207 2.52938 2.53804 2.55679 2.56112 2.57259 2.57885 2.58988 2.60505 2.64505 2.65724 2.66988 2.67382 2.67929 2.68496 2.69863 2.70436 2.71211 2.71838 2.73434 2.74037 2.74995 2.76349 2.77042 2.77261 2.77868 2.78818 2.79080 2.80466 2.80988 2.81234 2.81894 2.82060 2.83027 2.83176 2.84224 2.84277 2.85046 2.85905 2.87064 2.87355 2.87391 2.87751 2.89328 2.89723 2.90568 2.91555 2.92089 2.92660 2.94269 2.95083 2.95679 2.97118 2.97392 3.00732 3.02234 3.02573 3.04312 3.04812 3.05225 3.06828 3.08116 3.09252 3.09950 3.11671 3.14060 3.14874 3.15807 3.17541 3.18206 3.21211 3.22311 3.24341 3.25636 3.26990 3.29284 3.31292 3.33680 3.34500 3.34871 3.35144 3.38504 3.39318 3.39780 3.41352 3.46209 3.49535 3.52576 3.54226 3.54782 3.57085 3.57947 3.58746 3.60359 3.61028 3.67325 3.70634 3.74021 3.74233 3.74891 3.75730 3.76089 3.76312 3.77052 3.78779 3.78942 3.79631 3.82787 3.83995 3.85389 3.85624 3.86330 3.89458 3.89983 3.91398 3.91588 3.93065 3.94503 3.96121 3.99044 4.01119 4.02342 4.04964 4.05649 4.07230 4.08432 4.11965 4.14093 4.16030 4.17665 4.18756 4.23260 4.28164 4.29597 4.37561 4.42737 4.59403 4.68634 4.69444 4.70721 4.73644 4.82645 4.89127 4.91471 4.95875 5.01361 5.02319 5.03636 5.05822 5.08341 5.09076 5.09979 5.14513 5.16331 5.19638 5.20628 5.24820 5.26110 5.30825 5.33508 5.36318 5.36630 5.39691 5.61923 5.76500 5.82721 5.83885 5.91761 6.29802 6.30867 6.34533 6.35145 6.36759 6.37977 6.40590 6.43756 6.54312 6.56357 6.72986 6.74710 8.21447 17.38447 17.42977 17.59194 23.56465 23.60964 23.64276 23.70687 23.83507 23.84820 23.88303 23.91843 23.92003 23.93805 23.94832 24.04916 24.07070 24.09727 24.16824 35.53759 35.59693 35.68279 35.72057 49.88004 49.89529 49.91427 49.93154 49.94543 50.00400 50.02456 66.75475 66.77628 66.79183 66.81267 189.33155 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F F O O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.332254 -0.114625 -0.138649 -0.141094 -0.181199 -0.133974 -0.257687 -0.020409 -0.221767 -0.338639 -0.210761 -0.214000 -0.461289 -0.484194 -0.220006 -0.135291 0.018595 0.863371 -0.022096 -0.193579 -0.384810 -0.300744 -0.762202 0.397784 -0.095557 0.663782 0.460318 -0.727601 -0.210832 0.141548 0.218098 0.202706 0.460749 0.181976 0.179241 0.179465 0.413790 0.189993 0.192484 0.185253 0.191145 0.246935 0.251517 -0.00000 -1.97955797e-01 -4.54874445e-03 2.92479363e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5032 -0.0116 7.4341 7.4511 -175.8986 -182.1768 -189.7109 5.9978 -40.0488 5.5070 6.6969 0.4186 -7.1155 5.9978 -40.0488 5.5070 -128.2908 20.8607 65.6298 -19.9087 -30.7273 36.4180 8.8429 28.8560 53.3760 40.2546 -12923.7981 -4234.3559 -1867.4841 427.9188 -660.6231 -215.1220 42.9596 -169.2101 -47.1730 -2323.4450 -2293.7108 -1007.1818 26.1344 -158.8741 -43.0938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2122.5534066 2.362E-9 4.771E-6 7.3810418,-0.9749109,-6.4061309,10.7411104,-27.6587885,4.5868 C01 [X(C15H12F4N4O7S1)] -0.3353289 -0.6423832 2.8405146 -0.000005644 0.000012652 0.000002199 -0.000003607 0.000002075 0.000003824 -0.000003206 0.000001070 -0.000002555 0.000002201 0.000001465 0.000001581 -0.000002126 -0.000006118 0.000006455 0.000002374 -0.000000289 -0.000002232 0.000003363 -0.000014720 -0.000001004 0.000002112 0.000010299 -0.000000391 0.000002787 -0.000003962 -0.000003069 0.000006750 0.000014104 0.000001154 -0.000004852 -0.000000471 0.000004540 0.000000785 0.000003984 -0.000004741 0.000008663 -0.000001806 0.000001197 0.000004562 0.000009175 -0.000012626 -0.000004904 -0.000002966 -0.000000885 -0.000003553 -0.000001448 -0.000002084 0.000002395 -0.000003575 -0.000001137 0.000000216 -0.000001160 0.000002421 -0.000001074 -0.000002810 -0.000000421 -0.000000872 -0.000005595 -0.000002553 0.000004078 0.000001539 -0.000003218 0.000003750 -0.000000124 -0.000003408 -0.000007949 -0.000007626 -0.000000661 -0.000008247 -0.000012327 0.000002734 -0.000000141 0.000002211 0.000006917 0.000009328 0.000002604 0.000004772 -0.000000357 0.000008075 0.000007436 -0.000004576 -0.000001701 -0.000000807 -0.000008569 -0.000015712 -0.000000072 0.000003843 -0.000000195 0.000002151 -0.000000507 0.000014535 -0.000002588 0.000002347 0.000000098 -0.000002058 -0.000001017 0.000002220 -0.000001646 -0.000000028 -0.000001727 -0.000002350 0.000003104 -0.000002314 -0.000002691 0.000000504 -0.000003023 -0.000004202 0.000000295 0.000001095 0.000001960 -0.000001354 0.000002017 0.000002389 -0.000001583 0.000000111 -0.000000693 -0.000001212 -0.000002773 0.000001609 -0.000000711 0.000000006 0.000000567 -0.000000619 0.000000493 0.000001597 0.000003252 0.000002616 0.000002587 456.24171279999985 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;5;13;14;15;16;6;7;8;9;10;11;12;1;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4078,-.276,-1.7762;.0958,4.2489,.7535;.1086,3.2194,-1.1737;7.1162,-1.3263,.5764;5.387,-2.3051,1.4854;-2.6929,-.8732,-3.0751;-2.6587,1.1493,-1.5564;-3.5466,1.3991,1.7958;-1.5066,.6306,1.2375;-.6162,-2.7064,-1.7218;1.7166,2.8442,.356;5.2608,-.1921,.7244;-.7558,-.432,-1.4594;1.1999,-1.6076,-.9246;1.4296,.643,-.3055;3.2222,-.9042,-.108;-3.2696,-1.2238,-.5134;-3.4276,-.7186,.7872;-3.8636,-2.4191,-.9043;-4.2157,-1.4357,1.6864;-4.6248,-3.1351,.0179;-4.8039,-2.6415,1.3062;-2.7146,.5041,1.2764;-.1089,-1.6474,-1.3912;1.97,-.5699,-.4307;2.2159,1.5905,.1955;3.9723,.0759,.3735;3.5348,1.3809,.5632;-2.9428,2.615,2.3151;.356,3.0604,.1583;5.7721,-1.4596,.4861;-3.7411,-2.7793,-1.9169;-.3183,.3656,-.9847;-4.3521,-1.0524,2.6903;-5.0832,-4.0701,-.2809;-5.4046,-3.1913,2.0213;1.6622,-2.5098,-.9527;4.1643,2.1598,.966;-2.2263,2.3719,3.1005;-3.7712,3.195,2.7146;-2.4514,3.1553,1.5051;-.2848,2.2813,.5664;5.4954,-1.882,-.4776; Gaussian 16 GINC-HAMILTON05 ALCAMI Optimization primisulfuron-methyl CONF88 octanol EM64L-G16RevC.01 123 C1[X(C15H12F4N4O7S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.24171279999985 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;5;13;14;15;16;6;7;8;9;10;11;12;1;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4078,-.276,-1.7762;.0958,4.2489,.7535;.1086,3.2194,-1.1737;7.1162,-1.3263,.5764;5.387,-2.3051,1.4854;-2.6929,-.8732,-3.0751;-2.6587,1.1493,-1.5564;-3.5466,1.3991,1.7958;-1.5066,.6306,1.2375;-.6162,-2.7064,-1.7218;1.7166,2.8442,.356;5.2608,-.1921,.7244;-.7558,-.432,-1.4594;1.1999,-1.6076,-.9246;1.4296,.643,-.3055;3.2222,-.9042,-.108;-3.2696,-1.2238,-.5134;-3.4276,-.7186,.7872;-3.8636,-2.4191,-.9043;-4.2157,-1.4357,1.6864;-4.6248,-3.1351,.0179;-4.8039,-2.6415,1.3062;-2.7146,.5041,1.2764;-.1089,-1.6474,-1.3912;1.97,-.5699,-.4307;2.2159,1.5905,.1955;3.9723,.0759,.3735;3.5348,1.3809,.5632;-2.9428,2.615,2.3151;.356,3.0604,.1583;5.7721,-1.4596,.4861;-3.7411,-2.7793,-1.9169;-.3183,.3656,-.9847;-4.3521,-1.0524,2.6903;-5.0832,-4.0701,-.2809;-5.4046,-3.1913,2.0213;1.6622,-2.5098,-.9527;4.1643,2.1598,.966;-2.2263,2.3719,3.1005;-3.7712,3.195,2.7146;-2.4514,3.1553,1.5051;-.2848,2.2813,.5664;5.4954,-1.882,-.4776; Optimization primisulfuron-methyl CONF88 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 19 19 19 19 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 4 5 8 8 9 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 26 27 28 29 29 29 30 31 6 7 13 17 30 30 31 31 23 29 23 24 26 30 27 31 24 33 24 25 37 25 26 25 27 18 19 20 23 21 32 22 34 22 35 36 28 28 38 39 40 41 42 43 1.4578 1.4639 1.6894 1.7988 1.3545 1.3641 1.3538 1.3644 1.3278 1.4534 1.2152 1.2199 1.3589 1.3918 1.3621 1.3873 1.3785 1.0261 1.39 1.3834 1.0142 1.3337 1.3293 1.3357 1.3248 1.4041 1.3908 1.3942 1.4975 1.3938 1.0817 1.3945 1.0832 1.3912 1.0833 1.0837 1.3852 1.3893 1.0794 1.0906 1.0873 1.0906 1.0882 1.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 6 6 6 7 7 13 23 26 27 1 1 24 24 24 25 25 25 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 8 8 9 10 10 13 14 14 15 11 11 15 12 12 16 26 26 27 8 8 8 39 39 40 2 2 2 3 3 11 4 4 4 5 5 12 1 1 1 1 1 1 8 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 7 13 17 13 17 17 29 30 31 24 33 33 25 37 37 26 27 18 19 19 20 23 23 21 32 32 22 34 34 22 35 35 21 36 36 9 18 18 13 14 14 15 16 16 15 28 28 16 28 28 27 38 38 39 40 41 40 41 41 3 11 42 11 42 42 5 12 43 12 43 43 119.9474 108.6914 108.4215 103.262 108.9921 106.7501 116.317 119.0541 118.9585 123.3421 115.5877 117.5379 131.7195 113.2285 115.0515 116.3569 115.686 120.9703 117.3924 121.4337 118.4183 122.8744 118.5765 119.2597 120.061 120.6765 120.4887 119.1408 120.3628 120.0504 119.4734 120.4723 120.3285 119.5108 120.1606 124.417 112.3232 123.2163 123.8348 120.4919 115.67 119.3468 114.8614 125.7899 119.0015 117.2641 123.7333 118.9212 116.5856 124.4908 113.9365 123.0306 123.032 110.1102 105.1353 109.6485 110.7837 110.438 110.599 106.9771 105.1675 110.5049 109.5188 110.0511 114.2834 107.0005 105.3361 110.4738 109.6531 109.6591 114.4012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 6 6 7 7 17 17 6 6 7 7 13 13 29 29 23 23 23 30 30 26 26 26 31 31 27 27 27 1 1 33 33 25 25 37 37 24 24 37 37 26 26 25 25 27 27 25 25 1 1 19 19 1 1 18 18 17 17 23 23 17 17 20 20 17 17 32 32 18 18 34 34 19 19 35 35 11 11 15 15 12 12 16 16 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 11 11 11 11 11 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 23 23 29 29 29 26 26 30 30 30 27 27 31 31 31 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 28 28 28 28 28 28 28 28 24 33 24 33 24 33 18 19 18 19 18 19 9 18 39 40 41 15 28 2 3 42 16 28 4 5 43 10 14 10 14 10 13 10 13 15 16 15 16 14 16 11 28 14 15 12 28 20 23 20 23 21 32 21 32 22 34 22 34 8 9 8 9 22 35 22 35 21 36 21 36 20 36 20 36 27 38 27 38 26 38 26 38 -59.5151 142.2578 172.0827 13.8557 57.2416 -100.9855 -165.6413 9.2453 -33.4897 141.3969 77.4231 -107.6903 1.534 179.1972 -59.0639 -178.4371 62.6439 8.3162 -172.059 162.5604 -82.7899 41.197 4.1277 -176.4137 163.4887 -81.6849 41.9765 10.0195 -170.6481 167.8532 -12.8144 -176.1715 4.4721 3.5282 -175.8283 2.3675 -178.1101 -177.3278 2.1946 178.9285 -0.5373 -179.4966 0.9044 -179.6573 -0.1705 179.9825 0.5699 173.7877 -10.4329 -0.8907 174.8886 -175.2907 4.1038 -0.4292 178.9653 1.5072 -179.496 -174.4567 4.5401 127.14 -55.1643 -57.087 120.6088 1.1464 -179.5721 -178.2443 1.0372 -0.8162 179.3322 -179.8007 0.3476 -0.5369 179.3137 -179.8111 0.0395 179.8493 0.1823 -0.5453 179.7878 -179.6621 0.0049 -0.237 179.4299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00328 0.00366 0.00440 0.00469 0.00529 0.00572 0.00842 0.00875 0.01069 0.01348 0.01440 0.01543 0.01644 0.01718 0.01768 0.01853 0.02190 0.02236 0.02284 0.02393 0.02503 0.02555 0.02727 0.02809 0.02845 0.04456 0.04563 0.04725 0.05159 0.05934 0.06950 0.08181 0.08299 0.10079 0.10107 0.10161 0.10435 0.10936 0.11107 0.11753 0.12053 0.12192 0.12453 0.12539 0.12623 0.14215 0.14509 0.14795 0.15382 0.16241 0.17051 0.17721 0.18376 0.18543 0.18717 0.19101 0.19255 0.19366 0.19724 0.19978 0.20532 0.20855 0.21988 0.22273 0.22530 0.23156 0.23400 0.23504 0.23665 0.24054 0.24346 0.24722 0.25551 0.25766 0.26411 0.27051 0.27757 0.28512 0.30086 0.32964 0.33717 0.34093 0.34345 0.34886 0.35041 0.35180 0.35501 0.35813 0.35890 0.36028 0.36199 0.36265 0.36423 0.36644 0.37064 0.37200 0.37387 0.38658 0.39071 0.39459 0.41484 0.41903 0.42786 0.43044 0.45290 0.45881 0.46149 0.46568 0.47206 0.47887 0.48886 0.50353 0.50658 0.52381 0.55565 0.56747 0.58635 0.58723 0.63231 0.69021 0.80128 0.82131 1.65312 Angle between quadratic step and forces= 74.99 degrees. 1 2 0.00024723 0.00000007 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.75477 2.76628 3.19244 3.39932 2.55959 2.57781 2.55832 2.57841 2.50924 2.74661 2.29638 2.30529 2.56803 2.63011 2.57399 2.62166 2.60501 1.93909 2.62672 2.61427 1.91651 2.52029 2.51208 2.52401 2.50347 2.65339 2.62829 2.63472 2.82995 2.63385 2.04407 2.63514 2.04702 2.62899 2.04719 2.04798 2.61768 2.62542 2.03981 2.06102 2.05468 2.06100 2.05643 2.05590 2.09348 1.89702 1.89231 1.80226 1.90227 1.86314 2.03011 2.07789 2.07622 2.15273 2.01739 2.05142 2.29894 1.97621 2.00803 2.03081 2.01910 2.11133 2.04888 2.11942 2.06679 2.14456 2.06955 2.08147 2.09546 2.10620 2.10293 2.07940 2.10073 2.09527 2.08520 2.10264 2.10013 2.08586 2.09720 2.17149 1.96041 2.15053 2.16132 2.10298 2.01882 2.08299 2.00471 2.19545 2.07697 2.04664 2.15955 2.07557 2.03480 2.17277 1.98857 2.14729 2.14731 1.92179 1.83496 1.91373 1.93354 1.92751 1.93032 1.86710 1.83552 1.92867 1.91146 1.92075 1.99462 1.86751 1.83846 1.92813 1.91381 1.91391 1.99668 -1.03873 2.48287 3.00341 0.24183 0.99905 -1.76253 -2.89099 0.16136 -0.58451 2.46784 1.35129 -1.87955 0.02677 3.12758 -1.03086 -3.11431 1.09334 0.14514 -3.00300 2.83721 -1.44496 0.71902 0.07204 -3.07900 2.85342 -1.42567 0.73263 0.17487 -2.97837 2.92959 -0.22365 -3.07477 0.07805 0.06158 -3.06878 0.04132 -3.10861 -3.09495 0.03830 3.12289 -0.00938 -3.13281 0.01578 -3.13561 -0.00298 3.14129 0.00995 3.03317 -0.18209 -0.01555 3.05238 -3.05940 0.07163 -0.00749 3.12353 0.02630 -3.13280 -3.04484 0.07924 2.21901 -0.96280 -0.99636 2.10502 0.02001 -3.13413 -3.11095 0.01810 -0.01425 3.12994 -3.13811 0.00607 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-0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00004 0.00000 -0.00005 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00000 -0.00003 -0.00000 0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00004 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00009 -0.00003 0.00009 -0.00003 0.00009 -0.00003 -0.00010 -0.00010 0.00047 0.00045 0.00046 -0.00014 -0.00014 0.00012 0.00013 0.00013 -0.00030 -0.00026 0.00034 0.00035 0.00035 -0.00008 -0.00017 -0.00005 -0.00014 0.00046 0.00055 -0.00022 -0.00014 -0.00049 -0.00043 0.00020 0.00026 0.00006 -0.00001 0.00001 0.00001 -0.00007 -0.00000 0.00005 0.00001 -0.00015 -0.00022 -0.00003 -0.00010 0.00011 0.00010 -0.00001 -0.00001 0.00003 0.00002 0.00010 0.00010 0.00018 0.00018 0.00010 0.00011 0.00004 0.00003 0.00005 0.00004 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00005 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00000 0.00000 2.75477 2.76626 3.19245 3.39932 2.55960 2.57783 2.55831 2.57844 2.50924 2.74657 2.29639 2.30527 2.56804 2.63010 2.57399 2.62165 2.60500 1.93909 2.62671 2.61426 1.91650 2.52029 2.51209 2.52401 2.50347 2.65339 2.62828 2.63472 2.82992 2.63384 2.04407 2.63513 2.04702 2.62899 2.04719 2.04798 2.61766 2.62541 2.03981 2.06102 2.05468 2.06100 2.05643 2.05590 2.09348 1.89701 1.89231 1.80225 1.90226 1.86318 2.03012 2.07790 2.07621 2.15270 2.01739 2.05146 2.29895 1.97620 2.00802 2.03079 2.01910 2.11132 2.04889 2.11941 2.06680 2.14453 2.06957 2.08147 2.09546 2.10621 2.10291 2.07939 2.10075 2.09528 2.08521 2.10263 2.10013 2.08586 2.09719 2.17149 1.96045 2.15049 2.16132 2.10299 2.01882 2.08300 2.00469 2.19546 2.07697 2.04664 2.15956 2.07557 2.03480 2.17277 1.98857 2.14729 2.14731 1.92182 1.83498 1.91373 1.93353 1.92748 1.93030 1.86710 1.83552 1.92867 1.91148 1.92075 1.99462 1.86751 1.83847 1.92812 1.91383 1.91389 1.99669 -1.03873 2.48284 3.00343 0.24180 0.99907 -1.76255 -2.89089 0.16134 -0.58442 2.46781 1.35138 -1.87958 0.02667 3.12748 -1.03039 -3.11386 1.09380 0.14500 -3.00314 2.83734 -1.44483 0.71916 0.07174 -3.07926 2.85376 -1.42532 0.73297 0.17479 -2.97854 2.92954 -0.22379 -3.07431 0.07860 0.06136 -3.06892 0.04083 -3.10904 -3.09475 0.03857 3.12295 -0.00939 -3.13280 0.01580 -3.13568 -0.00298 3.14134 0.00995 3.03302 -0.18231 -0.01557 3.05228 -3.05929 0.07173 -0.00750 3.12352 0.02633 -3.13277 -3.04475 0.07934 2.21919 -0.96262 -0.99625 2.10513 0.02005 -3.13409 -3.11090 0.01814 -0.01424 3.12995 -3.13810 0.00609 -0.00941 3.12956 -3.13833 0.00065 3.13896 0.00317 -0.00952 3.13787 -3.13574 0.00005 -0.00414 3.13165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001281 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.179208e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 4 5 8 8 9 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 26 27 28 29 29 29 30 31 6 7 13 17 30 30 31 31 23 29 23 24 26 30 27 31 24 33 24 25 37 25 26 25 27 18 19 20 23 21 32 22 34 22 35 36 28 28 38 39 40 41 42 43 1.4578 1.4639 1.6894 1.7988 1.3545 1.3641 1.3538 1.3644 1.3278 1.4534 1.2152 1.2199 1.3589 1.3918 1.3621 1.3873 1.3785 1.0261 1.39 1.3834 1.0142 1.3337 1.3293 1.3357 1.3248 1.4041 1.3908 1.3942 1.4975 1.3938 1.0817 1.3945 1.0832 1.3912 1.0833 1.0837 1.3852 1.3893 1.0794 1.0906 1.0873 1.0906 1.0882 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 6 6 6 7 7 13 23 26 27 1 1 24 24 24 25 25 25 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 8 8 9 10 10 13 14 14 15 11 11 15 12 12 16 26 26 27 8 8 8 39 39 40 2 2 2 3 3 11 4 4 4 5 5 12 1 1 1 1 1 1 8 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 7 13 17 13 17 17 29 30 31 24 33 33 25 37 37 26 27 18 19 19 20 23 23 21 32 32 22 34 34 22 35 35 21 36 36 9 18 18 13 14 14 15 16 16 15 28 28 16 28 28 27 38 38 39 40 41 40 41 41 3 11 42 11 42 42 5 12 43 12 43 43 119.9474 108.6914 108.4215 103.262 108.9921 106.7501 116.317 119.0541 118.9585 123.3421 115.5877 117.5379 131.7195 113.2285 115.0515 116.3569 115.686 120.9703 117.3924 121.4337 118.4183 122.8744 118.5765 119.2597 120.061 120.6765 120.4887 119.1408 120.3628 120.0504 119.4734 120.4723 120.3285 119.5108 120.1606 124.417 112.3232 123.2163 123.8348 120.4919 115.67 119.3468 114.8614 125.7899 119.0015 117.2641 123.7333 118.9212 116.5856 124.4908 113.9365 123.0306 123.032 110.1102 105.1353 109.6485 110.7837 110.438 110.599 106.9771 105.1675 110.5049 109.5188 110.0511 114.2834 107.0005 105.3361 110.4738 109.6531 109.6591 114.4012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 6 6 7 7 17 17 6 6 7 7 13 13 29 29 23 23 23 30 30 26 26 26 31 31 27 27 27 1 1 33 33 25 25 37 37 24 24 37 37 26 26 25 25 27 27 25 25 1 1 19 19 1 1 18 18 17 17 23 23 17 17 20 20 17 17 32 32 18 18 34 34 19 19 35 35 11 11 15 15 12 12 16 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 11 11 11 11 11 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 23 23 29 29 29 26 26 30 30 30 27 27 31 31 31 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 28 28 28 28 28 28 28 24 33 24 33 24 33 18 19 18 19 18 19 9 18 39 40 41 15 28 2 3 42 16 28 4 5 43 10 14 10 14 10 13 10 13 15 16 15 16 14 16 11 28 14 15 12 28 20 23 20 23 21 32 21 32 22 34 22 34 8 9 8 9 22 35 22 35 21 36 21 36 20 36 20 36 27 38 27 38 26 38 26 -59.5151 142.2578 172.0827 13.8557 57.2416 -100.9855 -165.6413 9.2453 -33.4897 141.3969 77.4231 -107.6903 1.534 179.1972 -59.0639 -178.4371 62.6439 8.3162 -172.059 162.5604 -82.7899 41.197 4.1277 -176.4137 163.4887 -81.6849 41.9765 10.0195 -170.6481 167.8532 -12.8144 -176.1715 4.4721 3.5282 -175.8283 2.3675 -178.1101 -177.3278 2.1946 178.9285 -0.5373 -179.4966 0.9044 -179.6573 -0.1705 179.9825 0.5699 173.7877 -10.4329 -0.8907 174.8886 -175.2907 4.1038 -0.4292 178.9653 1.5072 -179.496 -174.4567 4.5401 127.14 -55.1643 -57.087 120.6088 1.1464 -179.5721 -178.2443 1.0372 -0.8162 179.3322 -179.8007 0.3476 -0.5369 179.3137 -179.8111 0.0395 179.8493 0.1823 -0.5453 179.7878 -179.6621 0.0049 -0.237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 793 A 762 A 762 1226 793 119 119 3560.5233873025 43 43 43 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 -0.0541058299 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.756974 0.000000 4.348912 2.185049 0.000000 9.866395 8.966652 8.534257 0.000000 8.689883 8.455000 8.090250 2.185090 0.000000 1.457759 6.976506 5.311577 10.476531 9.387885 0.000000 1.463855 4.746649 3.477021 10.306690 9.269241 2.529523 0.000000 4.106359 4.740764 5.048940 11.073021 9.676109 5.442259 3.476713 0.000000 3.273624 3.986764 3.889064 8.866836 7.496788 4.718833 3.066282 2.250299 0.000000 3.019928 7.416956 5.995086 8.183938 6.817988 3.082989 4.366509 6.149543 4.548232 0.000000 5.594043 2.181325 2.250911 6.826263 6.423596 6.710867 5.066924 5.644739 4.008330 6.369400 0.000000 8.066455 6.811811 6.464254 2.179663 2.249359 8.840869 8.349876 9.013919 6.836552 6.844294 4.681495 0.000000 1.689364 5.247272 3.763212 8.180037 7.064952 2.560752 2.476176 4.662450 2.994405 2.293721 4.488053 6.405133 0.000000 3.938759 6.191412 4.955056 6.110280 4.881217 4.507501 4.784205 6.242603 4.124245 2.267396 4.661075 4.605830 2.343605 0.000000 4.211093 3.987909 3.022709 6.082245 5.249687 5.192719 4.305299 5.454372 3.317030 4.172488 2.316366 4.054149 2.695008 2.345424 0.000000 5.905498 6.088601 5.275819 3.976179 3.031109 6.617633 6.395342 7.399130 5.150557 4.537157 4.066048 2.314230 4.227731 2.291609 2.376167 0.000000 1.798840 6.548406 5.620511 10.443414 8.949940 2.649187 2.663195 3.505494 3.100387 3.271031 6.493641 8.681288 2.800247 4.504784 5.060724 6.512365 0.000000 2.794075 6.090297 5.644236 10.563412 8.983351 3.934605 3.093943 2.348690 2.390213 4.260340 6.272365 8.704524 3.502543 5.013348 5.161403 6.712346 1.404113 0.000000 2.733565 7.930176 6.902411 11.133015 9.554950 2.910811 3.822357 4.687189 4.409447 3.361076 7.773672 9.532408 3.730294 5.128149 6.144342 7.289595 1.390830 2.437795 0.000000 4.074666 7.195423 6.967737 11.386670 9.644015 5.030634 4.429652 2.914793 3.436562 5.117322 7.435053 9.606000 4.782704 6.014552 6.337016 7.669726 2.403904 1.394236 2.793313 0.000000 4.038381 8.794846 8.012784 11.892662 10.152717 4.291330 4.969935 4.988271 5.038939 4.390838 8.722419 10.338515 4.945540 6.094946 7.143831 8.158955 2.402493 2.804396 1.393774 2.416432 0.000000 4.564901 8.472945 8.039458 12.014700 10.198038 5.174891 5.212146 4.259965 4.645802 5.168226 8.574024 10.374809 5.377538 6.487773 7.227897 8.332923 2.770349 2.421002 2.412471 1.394455 1.391202 0.000000 3.165663 4.711243 4.620253 10.024267 8.577336 4.564379 2.905903 1.327830 1.215193 4.868303 5.095041 8.024741 3.492607 4.962537 4.438067 6.256666 2.548899 1.497544 3.823698 2.486761 4.298419 3.776340 0.000000 2.704488 6.277626 4.876528 7.495115 6.237896 3.179968 3.788275 5.590744 3.748753 1.219905 5.153654 5.952039 1.378513 1.389999 2.965048 3.646246 3.307651 4.076966 3.864012 5.136332 4.959053 5.505234 4.305225 0.000000 4.589339 5.304313 4.286668 5.298145 4.284628 5.369110 5.064387 6.266359 4.038690 3.594455 3.512734 3.508032 2.916694 1.383412 1.333682 1.335651 5.280928 5.535244 6.137980 6.594996 7.090325 7.293449 5.100302 2.530869 0.000000 5.361918 3.445708 2.994754 5.715491 5.186111 6.392406 5.198608 5.983625 3.983003 5.491870 1.358945 3.567811 3.957318 3.537637 1.329334 2.707128 6.205940 6.126222 7.365241 7.262612 8.316127 8.271723 5.163175 4.290275 2.262751 0.000000 6.741701 5.708328 5.215653 3.448487 2.984483 7.564241 6.989042 7.765805 5.574297 5.760700 3.570946 1.362099 5.096269 3.493620 2.692151 1.324777 7.410880 7.453867 8.322200 8.429193 9.184050 9.234521 6.761141 4.768614 2.252306 2.326078 0.000000 6.597966 4.482044 4.258642 4.489489 4.226985 7.556613 6.550302 7.187973 5.141431 6.257652 2.343119 2.340794 5.078087 4.073865 2.393977 2.402023 7.365067 7.275526 8.445732 8.322581 9.341904 9.288001 6.350845 5.125108 2.691094 1.385214 1.389314 0.000000 5.038150 3.787042 4.674232 10.942672 9.709869 6.425302 4.149341 1.453445 2.676121 7.073021 5.059773 8.815325 5.321155 6.744460 5.465787 7.500939 4.779430 3.698964 6.046000 4.292259 6.416363 5.666752 2.363653 6.319493 6.466732 5.670483 7.618105 6.822960 0.000000 4.744741 1.354479 1.364120 8.069611 7.473961 5.934971 3.959913 4.546593 3.246218 6.142976 1.391794 5.912381 4.006269 4.865657 2.685443 4.899372 5.652467 5.384392 6.997056 6.591664 7.950614 7.775218 4.148928 4.978000 4.016300 2.370835 4.693665 3.617953 3.966425 0.000000 8.569088 8.054717 7.531461 1.353803 1.364434 9.202231 9.058505 9.834916 7.610064 6.873051 5.914942 1.387325 6.888647 4.787141 4.889209 2.676394 9.099829 9.234322 9.782632 10.059612 10.541377 10.673375 8.746659 6.176133 4.010957 4.694081 2.368513 3.616560 9.792702 7.061964 0.000000 2.839664 8.440860 7.166310 11.234274 9.753022 2.464417 4.090874 5.592907 5.154603 3.131836 8.159425 9.731554 3.825006 5.174019 6.406568 7.434749 2.147473 3.414152 1.081678 3.874756 2.156611 3.396589 4.693733 3.840615 6.301299 7.683913 8.537774 8.740501 6.902504 7.429256 9.900268 0.000000 2.324705 4.274748 2.891753 7.782779 6.766369 3.397502 2.533543 4.384263 2.533932 3.173204 3.475948 5.861582 1.026125 2.490320 1.895619 3.862127 3.385079 3.739361 4.508897 5.056591 5.639696 5.866170 3.297652 2.064268 2.533414 3.052117 4.509695 4.274732 4.778820 3.003867 6.525847 4.740716 0.000000 4.932870 7.186086 7.285425 11.664799 9.893004 6.002132 5.074406 2.731179 3.611114 6.013331 7.580441 9.849546 5.526212 6.648356 6.728903 8.076122 3.385953 2.142004 3.876547 1.083236 3.399057 2.155218 2.665194 5.917588 7.067024 7.506539 8.714185 8.523527 3.946756 6.744848 10.369364 4.957961 5.638154 0.000000 4.877411 9.853852 8.993816 12.533567 10.763822 4.872565 5.894697 6.048645 6.098680 4.887799 9.718620 11.092691 5.775051 6.779068 8.039319 8.890076 3.383008 3.887715 2.145230 3.400384 1.083326 2.153515 5.381308 5.643253 7.875389 9.249134 9.980975 10.232139 7.484011 8.978961 11.191059 2.478743 6.547923 4.297499 0.000000 5.648114 9.339097 9.038839 12.741187 10.841172 6.221013 6.259448 4.957329 5.515018 6.097175 9.482247 11.154726 6.429678 7.403102 8.174501 9.175371 3.854083 3.397938 3.395640 2.146587 2.150574 1.083745 4.631054 6.486414 8.201763 9.179938 10.065604 10.146184 6.313429 8.702813 11.413741 4.294945 6.896268 2.475862 2.485083 0.000000 4.715194 7.144582 5.940224 5.786669 4.456464 5.113684 5.694222 7.068639 4.969969 2.412705 5.511936 4.597190 3.228066 1.014171 3.226912 2.392748 5.115652 5.669309 5.526759 6.532033 6.392105 6.850590 5.762701 2.018070 2.032372 4.293930 3.712317 4.576256 7.625493 5.828156 4.479283 5.495226 3.491566 7.181047 6.956032 7.697323 0.000000 7.526313 4.578445 4.706365 4.584597 4.658310 8.517645 7.344188 7.792661 5.879775 7.331929 2.613741 2.606180 6.066901 5.153158 3.375788 3.380649 8.300627 8.121181 9.429281 9.147156 10.304505 10.178276 7.082171 6.189585 3.770506 2.171184 2.174925 1.079424 7.248371 3.995810 3.989383 9.757043 5.207488 9.263993 11.219744 11.014168 5.634437 0.000000 5.552226 3.797837 4.943585 10.360032 9.079890 6.991951 4.834092 2.095728 2.649692 7.185898 4.827201 8.262945 5.551373 6.616370 5.287324 7.121341 5.203636 4.043032 6.455485 4.522788 6.751515 5.915938 2.656058 6.388571 6.223513 5.364893 7.150533 6.372653 1.090645 3.974763 9.246013 7.348715 4.935101 4.051405 7.816361 6.497373 7.441752 6.740960 0.000000 5.837330 4.462053 5.492914 11.981245 10.753336 7.157821 4.864517 2.029763 3.726426 8.028910 5.983468 9.849379 6.298484 7.811544 6.533167 8.583611 5.495198 4.376048 6.680080 4.764329 6.933395 6.092251 3.228934 7.329351 7.551715 6.690644 8.670097 7.829284 1.087289 4.856568 10.849200 7.559353 5.797714 4.287115 7.967221 6.628287 8.689975 8.191526 1.792562 0.000000 4.747952 2.872166 3.705950 10.606017 9.552845 6.104588 3.666013 2.089979 2.708933 6.938397 4.334734 8.443530 4.953071 6.474610 4.965146 7.160442 4.890810 4.059005 6.234851 4.921667 6.819443 6.259131 2.674061 6.078024 6.096990 5.093832 7.212973 6.314371 1.090633 3.115221 9.484800 6.970820 4.304926 4.766807 7.894458 7.019046 7.419979 6.711898 1.791567 1.790555 0.000000 4.066304 2.012822 2.015676 8.233518 7.351793 5.386135 3.379795 3.595657 2.160539 5.497572 2.089746 6.074274 3.418786 4.421631 2.526599 4.785558 4.728686 4.350279 6.088038 5.524659 6.962299 6.723345 3.092966 4.392952 3.769307 2.620725 4.798306 3.924370 3.199095 1.088216 7.119460 6.612229 2.465204 5.671652 8.005158 7.634005 5.390105 4.468692 3.193589 4.195720 2.517770 0.000000 8.168648 8.261911 7.451606 2.011649 2.010987 8.649447 8.766012 9.883961 7.634371 6.291221 6.108290 2.086948 6.491824 4.327453 4.789135 2.502019 8.789828 9.086963 9.384151 9.959284 10.209533 10.480255 8.727798 5.683112 3.761977 4.823583 2.622541 3.946296 9.961231 7.158547 1.087937 9.390934 6.253615 10.377786 10.804375 11.259214 3.913265 4.493495 9.514349 11.037933 9.615493 7.199592 0.000000 C15H12F4N4O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.24171279999985 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;5;13;14;15;16;6;7;8;9;10;11;12;1;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4657,-.5158,-1.5394;.319,4.3325,-.1674;.1917,2.9149,-1.8253;7.1352,-1.451,.5325;5.4283,-2.1366,1.7119;-2.8414,-1.3641,-2.6638;-2.6579,.9331,-1.6209;-3.3502,1.9327,1.6362;-1.3701,.9747,1.1615;-.7531,-2.9537,-1.0461;1.8691,2.8063,-.3282;5.3284,-.232,.5195;-.8045,-.672,-1.2747;1.1388,-1.7897,-.5915;1.475,.529,-.4846;3.2249,-1.0164,-.0424;-3.2864,-1.133,-.0625;-3.3556,-.3549,1.1043;-3.9393,-2.3573,-.1576;-4.1154,-.8281,2.1732;-4.6709,-2.8257,.9323;-4.7624,-2.0606,2.0906;-2.5775,.912,1.2838;-.1944,-1.8716,-.9762;1.9682,-.7048,-.3702;2.318,1.5268,-.2376;4.0317,.0105,.1801;3.6478,1.3436,.104;-2.6796,3.2041,1.8517;.5073,3.034,-.5035;5.7845,-1.542,.5366;-3.8848,-2.9308,-1.0732;-.3159,.1889,-1.0046;-4.1836,-.2333,3.076;-5.1752,-3.7822,.8644;-5.3399,-2.418,2.9351;1.5695,-2.6962,-.4459;4.3234,2.1625,.299;-1.9288,3.1038,2.6364;-3.4654,3.8916,2.1551;-2.2167,3.5367,.9219;-.1348,2.3889,.093;5.4414,-2.1484,-.299; 0.1997920 0.0841339 0.0712958 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= 762 RedAO= T EigKep= 1.11D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.33D-07 NBFU= 760 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= 766 766 766 766 766 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2122.55340657247 -2122.55340657251 -0.000000000043 -2122.55340657 2 2.116035499152e+03 -1.211767898247e+04 4.318612506212e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414305309 LenY= 1413675667 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13382 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= 720000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 7.63D-14 1.00D-09 XBig12= 2.78D+02 5.66D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 7.63D-14 1.00D-09 XBig12= 6.44D+01 1.01D+00. 129 vectors produced by pass 2 Test12= 7.63D-14 1.00D-09 XBig12= 5.51D-01 7.02D-02. 129 vectors produced by pass 3 Test12= 7.63D-14 1.00D-09 XBig12= 3.65D-03 5.22D-03. 129 vectors produced by pass 4 Test12= 7.63D-14 1.00D-09 XBig12= 1.09D-05 2.61D-04. 124 vectors produced by pass 5 Test12= 7.63D-14 1.00D-09 XBig12= 1.98D-08 8.72D-06. 71 vectors produced by pass 6 Test12= 7.63D-14 1.00D-09 XBig12= 2.83D-11 5.09D-07. 5 vectors produced by pass 7 Test12= 7.63D-14 1.00D-09 XBig12= 4.32D-14 2.92D-08. 2 vectors produced by pass 8 Test12= 7.63D-14 1.00D-09 XBig12= 8.24D-17 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 847 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.066 37.265 373.896 -2.119 13.029 268.619 393.947 39.991 427.967 0.800 17.101 311.549 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT138788.600S Sat Sep 7 09:02:30 2024 -89.09975 -24.71749 -24.71628 -24.71266 -24.71104 -19.21036 -19.21007 -19.19124 -19.14646 -19.14596 -19.13668 -19.12577 -14.38289 -14.37538 -14.34912 -14.34487 -10.40824 -10.40411 -10.34668 -10.33179 -10.32536 -10.31991 -10.31823 -10.23895 -10.22755 -10.22634 -10.20723 -10.20398 -10.20354 -10.19997 -10.19803 -8.16053 -6.12380 -6.12290 -6.12132 -1.29697 -1.29525 -1.22976 -1.22820 -1.15403 -1.13553 -1.13402 -1.13158 -1.09478 -1.04668 -1.04305 -1.04047 -0.96756 -0.94412 -0.92918 -0.89800 -0.83212 -0.80271 -0.79659 -0.77014 -0.74245 -0.73344 -0.72401 -0.70594 -0.67711 -0.66212 -0.65114 -0.64151 -0.62293 -0.61539 -0.59968 -0.59288 -0.59089 -0.58986 -0.58533 -0.57481 -0.56977 -0.55047 -0.53098 -0.52474 -0.52009 -0.51033 -0.50673 -0.50486 -0.50420 -0.49182 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F F O O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.332254 -0.114625 -0.138649 -0.141094 -0.181199 -0.133974 -0.257687 -0.020409 -0.221767 -0.338639 -0.210761 -0.214000 -0.461289 -0.484194 -0.220006 -0.135291 0.018595 0.863371 -0.022096 -0.193579 -0.384810 -0.300744 -0.762202 0.397784 -0.095557 0.663782 0.460318 -0.727601 -0.210832 0.141548 0.218098 0.202706 0.460749 0.181976 0.179241 0.179465 0.413790 0.189993 0.192484 0.185253 0.191145 0.246935 0.251517 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S F F F F O O O O O O O N N N N C C C C C C C C C C C C C C C 0.332254 -0.114625 -0.138649 -0.141094 -0.181199 -0.133974 -0.257687 -0.020409 -0.221767 -0.338639 -0.210761 -0.214000 -0.000540 -0.070404 -0.220006 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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) 0 1-A -2122.5534066 1.637E-9 4.772E-6 0.2877929 0.3159393 -2122.2374673 -2122.2365231 -2122.3271658 7.3810406,-0.9749098,-6.4061308,10.7411111,-27.6587867,4.586801 C01 [X(C15H12F4N4O7S1)] -0.3353289 -0.6423832 2.8405145 3.6165647 -0.0630777 -0.1427396 0.035653 2.7717919 -0.1885487 -0.0126097 -0.1851183 3.1139622 -0.4617193 0.2071937 0.0702445 0.3100343 -1.1634992 -0.3942329 0.1065163 -0.2926741 -0.5323421 -0.5182713 0.1357929 -0.0994838 0.0840228 -0.4819548 0.1468803 -0.355521 0.2049315 -1.0910134 -1.4267967 0.0716852 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Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C15H12F4N4O7S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.24171279999985 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;5;13;14;15;16;6;7;8;9;10;11;12;1;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4078,-.276,-1.7762;.0958,4.2489,.7535;.1086,3.2194,-1.1737;7.1162,-1.3263,.5764;5.387,-2.3051,1.4854;-2.6929,-.8732,-3.0751;-2.6587,1.1493,-1.5564;-3.5466,1.3991,1.7958;-1.5066,.6306,1.2375;-.6162,-2.7064,-1.7218;1.7166,2.8442,.356;5.2608,-.1921,.7244;-.7558,-.432,-1.4594;1.1999,-1.6076,-.9246;1.4296,.643,-.3055;3.2222,-.9042,-.108;-3.2696,-1.2238,-.5134;-3.4276,-.7186,.7872;-3.8636,-2.4191,-.9043;-4.2157,-1.4357,1.6864;-4.6248,-3.1351,.0179;-4.8039,-2.6415,1.3062;-2.7146,.5041,1.2764;-.1089,-1.6474,-1.3912;1.97,-.5699,-.4307;2.2159,1.5905,.1955;3.9723,.0759,.3735;3.5348,1.3809,.5632;-2.9428,2.615,2.3151;.356,3.0604,.1583;5.7721,-1.4596,.4861;-3.7411,-2.7793,-1.9169;-.3183,.3656,-.9847;-4.3521,-1.0524,2.6903;-5.0832,-4.0701,-.2809;-5.4046,-3.1913,2.0213;1.6622,-2.5098,-.9527;4.1643,2.1598,.966;-2.2263,2.3719,3.1005;-3.7712,3.195,2.7146;-2.4514,3.1553,1.5051;-.2848,2.2813,.5664;5.4954,-1.882,-.4776; 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 primisulfuron-methyl CONF88 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 19 19 19 19 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 793 A 762 A 762 1226 793 119 119 3560.5233873025 43 43 43 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 -0.0541058299 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.756974 0.000000 4.348912 2.185049 0.000000 9.866395 8.966652 8.534257 0.000000 8.689883 8.455000 8.090250 2.185090 0.000000 1.457759 6.976506 5.311577 10.476531 9.387885 0.000000 1.463855 4.746649 3.477021 10.306690 9.269241 2.529523 0.000000 4.106359 4.740764 5.048940 11.073021 9.676109 5.442259 3.476713 0.000000 3.273624 3.986764 3.889064 8.866836 7.496788 4.718833 3.066282 2.250299 0.000000 3.019928 7.416956 5.995086 8.183938 6.817988 3.082989 4.366509 6.149543 4.548232 0.000000 5.594043 2.181325 2.250911 6.826263 6.423596 6.710867 5.066924 5.644739 4.008330 6.369400 0.000000 8.066455 6.811811 6.464254 2.179663 2.249359 8.840869 8.349876 9.013919 6.836552 6.844294 4.681495 0.000000 1.689364 5.247272 3.763212 8.180037 7.064952 2.560752 2.476176 4.662450 2.994405 2.293721 4.488053 6.405133 0.000000 3.938759 6.191412 4.955056 6.110280 4.881217 4.507501 4.784205 6.242603 4.124245 2.267396 4.661075 4.605830 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0.1997920 0.0841339 0.0712958 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= 762 RedAO= T EigKep= 1.11D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.33D-07 NBFU= 760 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= 766 766 766 766 766 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2122.55340657282 -2122.55340657258 0.000000000241 -2122.55340657 2 2.116035499235e+03 -1.211767898296e+04 4.318612506623e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414305309 LenY= 1413675667 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. PT1652.200S Sat Sep 7 09:06:00 2024 -89.09975 -24.71749 -24.71628 -24.71266 -24.71104 -19.21036 -19.21007 -19.19124 -19.14646 -19.14596 -19.13668 -19.12577 -14.38289 -14.37538 -14.34912 -14.34487 -10.40824 -10.40411 -10.34668 -10.33179 -10.32536 -10.31991 -10.31823 -10.23895 -10.22755 -10.22634 -10.20723 -10.20398 -10.20354 -10.19997 -10.19803 -8.16053 -6.12380 -6.12290 -6.12132 -1.29697 -1.29525 -1.22976 -1.22820 -1.15403 -1.13553 -1.13402 -1.13158 -1.09478 -1.04668 -1.04305 -1.04047 -0.96756 -0.94412 -0.92918 -0.89800 -0.83212 -0.80271 -0.79659 -0.77014 -0.74245 -0.73344 -0.72401 -0.70594 -0.67711 -0.66212 -0.65114 -0.64151 -0.62293 -0.61539 -0.59968 -0.59288 -0.59089 -0.58986 -0.58533 -0.57481 -0.56977 -0.55047 -0.53098 -0.52474 -0.52009 -0.51033 -0.50673 -0.50486 -0.50420 -0.49182 -0.48923 -0.47612 -0.47519 -0.47259 -0.46750 -0.46396 -0.46144 -0.46050 -0.45453 -0.44978 -0.44284 -0.43693 -0.43670 -0.43133 -0.41890 -0.41760 -0.40839 -0.40541 -0.39850 -0.39515 -0.39138 -0.38316 -0.38076 -0.37419 -0.36419 -0.35678 -0.34493 -0.34254 -0.33325 -0.32847 -0.32634 -0.32247 -0.31466 -0.30988 -0.30644 -0.28840 -0.28205 -0.26902 -0.07321 -0.05564 -0.05181 -0.04489 -0.00838 -0.00032 0.00654 0.00968 0.01351 0.01952 0.02349 0.02683 0.03005 0.03135 0.03280 0.03926 0.04276 0.04453 0.04927 0.04958 0.05186 0.05798 0.05967 0.06302 0.06889 0.07144 0.07405 0.07833 0.08088 0.08304 0.08385 0.08904 0.09400 0.09673 0.09918 0.10172 0.10623 0.10748 0.11173 0.11322 0.11767 0.12197 0.12234 0.12540 0.12651 0.12904 0.13307 0.13343 0.13901 0.14111 0.14333 0.14444 0.14953 0.15013 0.15317 0.15616 0.16199 0.16337 0.16478 0.16794 0.17054 0.17404 0.17772 0.17913 0.18130 0.18341 0.18753 0.19005 0.19193 0.19419 0.19671 0.19728 0.19833 0.20184 0.20519 0.20655 0.20825 0.21210 0.21318 0.21603 0.22083 0.22396 0.22768 0.22810 0.23483 0.23660 0.23932 0.24229 0.24485 0.24577 0.24738 0.24839 0.25314 0.25432 0.25623 0.25847 0.26142 0.26439 0.26672 0.27031 0.27380 0.27826 0.27900 0.28157 0.28386 0.28545 0.28938 0.29339 0.29486 0.29587 0.29768 0.29870 0.30463 0.30723 0.30886 0.31187 0.31600 0.31703 0.31953 0.32548 0.32847 0.32997 0.33189 0.33442 0.33527 0.33948 0.33999 0.34889 0.34944 0.35072 0.35294 0.35700 0.35922 0.36207 0.36370 0.36796 0.36997 0.37376 0.37855 0.37979 0.38509 0.38793 0.39291 0.39837 0.39977 0.40372 0.40611 0.41492 0.41901 0.42478 0.42861 0.43182 0.43621 0.44082 0.44185 0.44658 0.44943 0.45634 0.46001 0.46478 0.47010 0.47218 0.47615 0.48142 0.48373 0.49479 0.49720 0.50209 0.50297 0.50955 0.51223 0.52062 0.52450 0.53045 0.53546 0.54266 0.54701 0.55111 0.55169 0.55492 0.56501 0.56661 0.57382 0.58301 0.59239 0.59667 0.59932 0.60269 0.61048 0.61696 0.62228 0.63608 0.64008 0.64317 0.65066 0.65401 0.66016 0.66129 0.66816 0.67566 0.68179 0.68729 0.69212 0.69942 0.70059 0.70766 0.70906 0.71659 0.71948 0.72379 0.73144 0.73582 0.74325 0.75443 0.75657 0.75692 0.76438 0.77012 0.77233 0.78113 0.79519 0.79785 0.79944 0.81247 0.81853 0.82263 0.83062 0.84301 0.84471 0.85196 0.85821 0.86399 0.87235 0.88337 0.89401 0.89758 0.90553 0.91326 0.91751 0.92090 0.93109 0.93326 0.94694 0.95198 0.95353 0.95883 0.97014 0.97300 0.98799 0.99538 1.00365 1.00833 1.01075 1.01912 1.02107 1.02788 1.03837 1.04238 1.04524 1.04801 1.05741 1.06031 1.06256 1.07254 1.07609 1.08482 1.09272 1.10341 1.10401 1.11159 1.11445 1.13044 1.13836 1.14742 1.15389 1.15570 1.16951 1.17706 1.18067 1.18815 1.19663 1.19989 1.20468 1.21447 1.21737 1.22591 1.23429 1.24296 1.25100 1.25620 1.26069 1.26826 1.27695 1.27953 1.28461 1.29537 1.30349 1.31887 1.32895 1.33672 1.34665 1.34755 1.35757 1.36278 1.36653 1.37131 1.38393 1.39026 1.39706 1.40163 1.41019 1.42164 1.42485 1.43314 1.44244 1.44888 1.45737 1.46188 1.47339 1.48233 1.48411 1.49270 1.49779 1.49934 1.50544 1.51871 1.52472 1.52635 1.54213 1.55227 1.55625 1.55921 1.56845 1.57447 1.58244 1.58446 1.59473 1.60115 1.60842 1.61290 1.61646 1.62943 1.64360 1.65355 1.66392 1.67422 1.67752 1.68316 1.68960 1.69730 1.70826 1.71257 1.71771 1.72788 1.73167 1.74083 1.75029 1.75709 1.76612 1.77118 1.77704 1.78294 1.79317 1.79842 1.80792 1.81028 1.81113 1.82516 1.83453 1.83855 1.85648 1.85711 1.87960 1.89000 1.89744 1.89990 1.90587 1.91449 1.91630 1.93132 1.94431 1.94979 1.95557 1.96332 1.97360 1.97633 1.98311 1.98911 1.99741 2.01659 2.02106 2.03233 2.04054 2.06052 2.06524 2.07422 2.08534 2.09834 2.10759 2.11912 2.12479 2.13569 2.14387 2.15471 2.17019 2.17267 2.19147 2.20919 2.22331 2.22825 2.25969 2.28056 2.28323 2.32071 2.32944 2.33677 2.36287 2.37750 2.39541 2.40224 2.40749 2.41503 2.44541 2.45233 2.47558 2.50933 2.52207 2.52938 2.53804 2.55679 2.56112 2.57259 2.57885 2.58988 2.60505 2.64505 2.65724 2.66988 2.67382 2.67929 2.68496 2.69863 2.70436 2.71211 2.71838 2.73434 2.74037 2.74995 2.76349 2.77042 2.77261 2.77868 2.78818 2.79080 2.80466 2.80988 2.81234 2.81894 2.82060 2.83027 2.83176 2.84224 2.84277 2.85046 2.85905 2.87064 2.87355 2.87391 2.87751 2.89328 2.89723 2.90568 2.91555 2.92089 2.92660 2.94269 2.95083 2.95679 2.97118 2.97392 3.00732 3.02234 3.02573 3.04312 3.04812 3.05225 3.06828 3.08116 3.09252 3.09950 3.11671 3.14060 3.14874 3.15807 3.17541 3.18206 3.21211 3.22311 3.24341 3.25636 3.26990 3.29284 3.31292 3.33680 3.34500 3.34871 3.35144 3.38504 3.39318 3.39780 3.41352 3.46209 3.49535 3.52576 3.54226 3.54782 3.57085 3.57947 3.58746 3.60359 3.61028 3.67325 3.70634 3.74021 3.74233 3.74891 3.75730 3.76089 3.76312 3.77052 3.78779 3.78942 3.79631 3.82787 3.83995 3.85389 3.85624 3.86330 3.89458 3.89983 3.91398 3.91588 3.93065 3.94503 3.96121 3.99044 4.01119 4.02342 4.04964 4.05649 4.07230 4.08432 4.11965 4.14093 4.16030 4.17665 4.18756 4.23260 4.28164 4.29597 4.37561 4.42737 4.59403 4.68634 4.69444 4.70721 4.73644 4.82645 4.89127 4.91471 4.95875 5.01361 5.02319 5.03636 5.05822 5.08341 5.09076 5.09979 5.14513 5.16331 5.19638 5.20628 5.24820 5.26110 5.30825 5.33508 5.36318 5.36630 5.39691 5.61923 5.76500 5.82721 5.83885 5.91761 6.29802 6.30867 6.34533 6.35145 6.36759 6.37977 6.40590 6.43756 6.54312 6.56357 6.72986 6.74710 8.21447 17.38447 17.42977 17.59194 23.56465 23.60964 23.64276 23.70687 23.83507 23.84820 23.88303 23.91843 23.92003 23.93805 23.94832 24.04916 24.07070 24.09727 24.16824 35.53759 35.59693 35.68279 35.72057 49.88004 49.89529 49.91427 49.93154 49.94543 50.00400 50.02456 66.75475 66.77628 66.79183 66.81267 189.33155 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F F O O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.332254 -0.114625 -0.138649 -0.141094 -0.181199 -0.133974 -0.257687 -0.020409 -0.221767 -0.338639 -0.210761 -0.214000 -0.461289 -0.484194 -0.220006 -0.135291 0.018595 0.863371 -0.022096 -0.193579 -0.384810 -0.300744 -0.762202 0.397784 -0.095557 0.663782 0.460318 -0.727601 -0.210832 0.141548 0.218098 0.202706 0.460749 0.181976 0.179241 0.179465 0.413790 0.189993 0.192484 0.185253 0.191145 0.246935 0.251517 -0.00000 -0.5032 -0.0116 7.4341 7.4511 -175.8986 -182.1768 -189.7109 5.9978 -40.0488 5.5070 6.6969 0.4186 -7.1155 5.9978 -40.0488 5.5070 -128.2908 20.8607 65.6298 -19.9087 -30.7272 36.4180 8.8429 28.8560 53.3760 40.2546 -12923.7982 -4234.3559 -1867.4841 427.9189 -660.6231 -215.1220 42.9596 -169.2101 -47.1730 -2323.4450 -2293.7108 -1007.1818 26.1344 -158.8741 -43.0938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction primisulfuron-methyl CONF88 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2122.5534066 RMSD=5.481e-10 Dipole=-0.3353289,-0.6423832,2.8405145 Quadrupole=7.3810406,-0.9749097,-6.4061309,10.7411114,-27.6587867,4.586801 PG=C01 [X(C15H12F4N4O7S1)] 0 -2.4078090408 -0.2759949119 -1.7762342985 0 0.0958227312 4.2489125748 0.7535470038 0 0.1085949303 3.2193907845 -1.1737202048 0 7.1162466368 -1.3263109006 0.5764125055 0 5.3869776669 -2.305104111 1.4853733441 0 -2.6928596456 -0.8732012577 -3.0751386968 0 -2.6587363083 1.1493342643 -1.5563647393 0 -3.5466268466 1.3991437035 1.7957659097 0 -1.5066441421 0.6306009946 1.2375007503 0 -0.6161630116 -2.7064295339 -1.7218373852 0 1.7166321834 2.8442347145 0.3560102922 0 5.260796907 -0.1921416651 0.7243961828 0 -0.7557700117 -0.432048672 -1.4594283404 0 1.1998814286 -1.6075768814 -0.9245981949 0 1.4296130916 0.6429748701 -0.3055243825 0 3.222231467 -0.9041777102 -0.1080192684 0 -3.2696445464 -1.2237603301 -0.5133779098 0 -3.4275645153 -0.7186152308 0.7871695819 0 -3.8636128988 -2.4190727915 -0.9043234181 0 -4.2156676823 -1.4357172493 1.6863646243 0 -4.6247773533 -3.1351294152 0.0179003102 0 -4.8039355373 -2.6414979903 1.306183034 0 -2.714603534 0.5040627819 1.2764385086 0 -0.1088643922 -1.6474306851 -1.3911748909 0 1.9699938351 -0.569885507 -0.4306841359 0 2.2158677159 1.5905447178 0.1955189691 0 3.972276829 0.0759471579 0.3734583239 0 3.534847653 1.3808857966 0.5631521911 0 -2.9428442428 2.614974768 2.3150968546 0 0.3560104075 3.0603766677 0.1583171635 0 5.772053848 -1.4596200807 0.4860975079 0 -3.7410707546 -2.779256973 -1.9168830942 0 -0.3182686602 0.3655669906 -0.9847349224 0 -4.3521463428 -1.0524467016 2.6902951482 0 -5.0832210836 -4.0700948811 -0.280870585 0 -5.4046137405 -3.1912950776 2.0213145729 0 1.6621894027 -2.5098102257 -0.9526827407 0 4.1643042553 2.1597760157 0.965979162 0 -2.2262522079 2.3719006928 3.1005374156 0 -3.7711639886 3.1950490194 2.7145936063 0 -2.4514212131 3.1552957108 1.5051363061 0 -0.2848309416 2.2812889306 0.5664328293 0 5.4954318527 -1.8819655912 -0.4775990804 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C15H12F4N4O7S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.24171279999985 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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 primisulfuron-methyl CONF88 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 19 19 19 19 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 793 A 762 A 762 1226 793 119 119 3560.5233873025 43 43 43 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 -0.0541058299 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.756974 0.000000 4.348912 2.185049 0.000000 9.866395 8.966652 8.534257 0.000000 8.689883 8.455000 8.090250 2.185090 0.000000 1.457759 6.976506 5.311577 10.476531 9.387885 0.000000 1.463855 4.746649 3.477021 10.306690 9.269241 2.529523 0.000000 4.106359 4.740764 5.048940 11.073021 9.676109 5.442259 3.476713 0.000000 3.273624 3.986764 3.889064 8.866836 7.496788 4.718833 3.066282 2.250299 0.000000 3.019928 7.416956 5.995086 8.183938 6.817988 3.082989 4.366509 6.149543 4.548232 0.000000 5.594043 2.181325 2.250911 6.826263 6.423596 6.710867 5.066924 5.644739 4.008330 6.369400 0.000000 8.066455 6.811811 6.464254 2.179663 2.249359 8.840869 8.349876 9.013919 6.836552 6.844294 4.681495 0.000000 1.689364 5.247272 3.763212 8.180037 7.064952 2.560752 2.476176 4.662450 2.994405 2.293721 4.488053 6.405133 0.000000 3.938759 6.191412 4.955056 6.110280 4.881217 4.507501 4.784205 6.242603 4.124245 2.267396 4.661075 4.605830 2.343605 0.000000 4.211093 3.987909 3.022709 6.082245 5.249687 5.192719 4.305299 5.454372 3.317030 4.172488 2.316366 4.054149 2.695008 2.345424 0.000000 5.905498 6.088601 5.275819 3.976179 3.031109 6.617633 6.395342 7.399130 5.150557 4.537157 4.066048 2.314230 4.227731 2.291609 2.376167 0.000000 1.798840 6.548406 5.620511 10.443414 8.949940 2.649187 2.663195 3.505494 3.100387 3.271031 6.493641 8.681288 2.800247 4.504784 5.060724 6.512365 0.000000 2.794075 6.090297 5.644236 10.563412 8.983351 3.934605 3.093943 2.348690 2.390213 4.260340 6.272365 8.704524 3.502543 5.013348 5.161403 6.712346 1.404113 0.000000 2.733565 7.930176 6.902411 11.133015 9.554950 2.910811 3.822357 4.687189 4.409447 3.361076 7.773672 9.532408 3.730294 5.128149 6.144342 7.289595 1.390830 2.437795 0.000000 4.074666 7.195423 6.967737 11.386670 9.644015 5.030634 4.429652 2.914793 3.436562 5.117322 7.435053 9.606000 4.782704 6.014552 6.337016 7.669726 2.403904 1.394236 2.793313 0.000000 4.038381 8.794846 8.012784 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AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;5;13;14;15;16;6;7;8;9;10;11;12;1;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4657,-.5158,-1.5394;.319,4.3325,-.1674;.1917,2.9149,-1.8253;7.1352,-1.451,.5325;5.4283,-2.1366,1.7119;-2.8414,-1.3641,-2.6638;-2.6579,.9331,-1.6209;-3.3502,1.9327,1.6362;-1.3701,.9747,1.1615;-.7531,-2.9537,-1.0461;1.8691,2.8063,-.3282;5.3284,-.232,.5195;-.8045,-.672,-1.2747;1.1388,-1.7897,-.5915;1.475,.529,-.4846;3.2249,-1.0164,-.0424;-3.2864,-1.133,-.0625;-3.3556,-.3549,1.1043;-3.9393,-2.3573,-.1576;-4.1154,-.8281,2.1732;-4.6709,-2.8257,.9323;-4.7624,-2.0606,2.0906;-2.5775,.912,1.2838;-.1944,-1.8716,-.9762;1.9682,-.7048,-.3702;2.318,1.5268,-.2376;4.0317,.0105,.1801;3.6478,1.3436,.104;-2.6796,3.2041,1.8517;.5073,3.034,-.5035;5.7845,-1.542,.5366;-3.8848,-2.9308,-1.0732;-.3159,.1889,-1.0046;-4.1836,-.2333,3.076;-5.1752,-3.7822,.8644;-5.3399,-2.418,2.9351;1.5695,-2.6962,-.4459;4.3234,2.1625,.299;-1.9288,3.1038,2.6364;-3.4654,3.8916,2.1551;-2.2167,3.5367,.9219;-.1348,2.3889,.093;5.4414,-2.1484,-.299; 0.1997920 0.0841339 0.0712958 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= 762 RedAO= T EigKep= 1.11D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.33D-07 NBFU= 760 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= 766 766 766 766 766 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2122.55340657283 -2122.55340657241 0.000000000419 -2122.55340657 2 2.116035499235e+03 -1.211767898296e+04 4.318612506623e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414305309 LenY= 1413675667 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 4.8129 257.61 0.1405 0.000 117 120 0.11513 118 120 0.17753 119 120 0.65787 -2122.37653508 2 Singlet-A 4.9296 251.51 0.0179 0.000 117 120 0.18427 117 123 0.19141 118 120 0.56944 118 123 -0.10836 119 120 -0.23227 3 Singlet-A 5.1215 242.09 0.0807 0.000 113 121 0.16604 117 120 -0.18877 119 121 0.31690 119 122 0.54331 4 Singlet-A 5.1612 240.22 0.0734 0.000 115 120 -0.13087 116 120 -0.28309 117 120 0.44145 118 120 -0.16754 118 123 -0.23982 119 122 0.24357 5 Singlet-A 5.2766 234.97 0.4443 0.000 115 120 -0.11018 116 120 -0.27629 119 121 0.53308 119 122 -0.27661 6 Singlet-A 5.3735 230.73 0.1555 0.000 115 120 0.15577 116 120 0.40930 117 120 0.35058 118 120 -0.21321 119 121 0.29060 7 Singlet-A 5.5612 222.95 0.0028 0.000 114 120 0.12275 115 120 -0.36281 115 121 0.42424 116 120 0.17183 116 121 -0.26378 117 121 0.12036 118 121 0.18041 8 Singlet-A 5.6236 220.47 0.0178 0.000 114 121 -0.11591 115 121 -0.12765 116 120 -0.12474 118 121 0.63172 119 123 0.14186 9 Singlet-A 5.6548 219.25 0.0010 0.000 118 121 -0.13007 119 123 0.68296 10 Singlet-A 5.7057 217.30 0.0004 0.000 114 120 0.43130 114 121 -0.27828 115 121 -0.19243 115 122 -0.26255 116 120 0.13291 116 122 0.14304 117 121 0.15013 118 121 -0.13261 PT55494.500S Sat Sep 7 11:02:20 2024 -89.09975 -24.71749 -24.71628 -24.71266 -24.71104 -19.21036 -19.21007 -19.19124 -19.14646 -19.14596 -19.13668 -19.12577 -14.38289 -14.37538 -14.34912 -14.34487 -10.40824 -10.40411 -10.34668 -10.33179 -10.32536 -10.31991 -10.31823 -10.23895 -10.22755 -10.22634 -10.20723 -10.20398 -10.20354 -10.19997 -10.19803 -8.16053 -6.12380 -6.12290 -6.12132 -1.29697 -1.29525 -1.22976 -1.22820 -1.15403 -1.13553 -1.13402 -1.13158 -1.09478 -1.04668 -1.04305 -1.04047 -0.96756 -0.94412 -0.92918 -0.89800 -0.83212 -0.80271 -0.79659 -0.77014 -0.74245 -0.73344 -0.72401 -0.70594 -0.67711 -0.66212 -0.65114 -0.64151 -0.62293 -0.61539 -0.59968 -0.59288 -0.59089 -0.58986 -0.58533 -0.57481 -0.56977 -0.55047 -0.53098 -0.52474 -0.52009 -0.51033 -0.50673 -0.50486 -0.50420 -0.49182 -0.48923 -0.47612 -0.47519 -0.47259 -0.46750 -0.46396 -0.46144 -0.46050 -0.45453 -0.44978 -0.44284 -0.43693 -0.43670 -0.43133 -0.41890 -0.41760 -0.40839 -0.40541 -0.39850 -0.39515 -0.39138 -0.38316 -0.38076 -0.37419 -0.36419 -0.35678 -0.34493 -0.34254 -0.33325 -0.32847 -0.32634 -0.32247 -0.31466 -0.30988 -0.30644 -0.28840 -0.28205 -0.26902 -0.07321 -0.05564 -0.05181 -0.04489 -0.00838 -0.00032 0.00654 0.00968 0.01351 0.01952 0.02349 0.02683 0.03005 0.03135 0.03280 0.03926 0.04276 0.04453 0.04927 0.04958 0.05186 0.05798 0.05967 0.06302 0.06889 0.07144 0.07405 0.07833 0.08088 0.08304 0.08385 0.08904 0.09400 0.09673 0.09918 0.10172 0.10623 0.10748 0.11173 0.11322 0.11767 0.12197 0.12234 0.12540 0.12651 0.12904 0.13307 0.13343 0.13901 0.14111 0.14333 0.14444 0.14953 0.15013 0.15317 0.15616 0.16199 0.16337 0.16478 0.16794 0.17054 0.17404 0.17772 0.17913 0.18130 0.18341 0.18753 0.19005 0.19193 0.19419 0.19671 0.19728 0.19833 0.20184 0.20519 0.20655 0.20825 0.21210 0.21318 0.21603 0.22083 0.22396 0.22768 0.22810 0.23483 0.23660 0.23932 0.24229 0.24485 0.24577 0.24738 0.24839 0.25314 0.25432 0.25623 0.25847 0.26142 0.26439 0.26672 0.27031 0.27380 0.27826 0.27900 0.28157 0.28386 0.28545 0.28938 0.29339 0.29486 0.29587 0.29768 0.29870 0.30463 0.30723 0.30886 0.31187 0.31600 0.31703 0.31953 0.32548 0.32847 0.32997 0.33189 0.33442 0.33527 0.33948 0.33999 0.34889 0.34944 0.35072 0.35294 0.35700 0.35922 0.36207 0.36370 0.36796 0.36997 0.37376 0.37855 0.37979 0.38509 0.38793 0.39291 0.39837 0.39977 0.40372 0.40611 0.41492 0.41901 0.42478 0.42861 0.43182 0.43621 0.44082 0.44185 0.44658 0.44943 0.45634 0.46001 0.46478 0.47010 0.47218 0.47615 0.48142 0.48373 0.49479 0.49720 0.50209 0.50297 0.50955 0.51223 0.52062 0.52450 0.53045 0.53546 0.54266 0.54701 0.55111 0.55169 0.55492 0.56501 0.56661 0.57382 0.58301 0.59239 0.59667 0.59932 0.60269 0.61048 0.61696 0.62228 0.63608 0.64008 0.64317 0.65066 0.65401 0.66016 0.66129 0.66816 0.67566 0.68179 0.68729 0.69212 0.69942 0.70059 0.70766 0.70906 0.71659 0.71948 0.72379 0.73144 0.73582 0.74325 0.75443 0.75657 0.75692 0.76438 0.77012 0.77233 0.78113 0.79519 0.79785 0.79944 0.81247 0.81853 0.82263 0.83062 0.84301 0.84471 0.85196 0.85821 0.86399 0.87235 0.88337 0.89401 0.89758 0.90553 0.91326 0.91751 0.92090 0.93109 0.93326 0.94694 0.95198 0.95353 0.95883 0.97014 0.97300 0.98799 0.99538 1.00365 1.00833 1.01075 1.01912 1.02107 1.02788 1.03837 1.04238 1.04524 1.04801 1.05741 1.06031 1.06256 1.07254 1.07609 1.08482 1.09272 1.10341 1.10401 1.11159 1.11445 1.13044 1.13836 1.14742 1.15389 1.15570 1.16951 1.17706 1.18067 1.18815 1.19663 1.19989 1.20468 1.21447 1.21737 1.22591 1.23429 1.24296 1.25100 1.25620 1.26069 1.26826 1.27695 1.27953 1.28461 1.29537 1.30349 1.31887 1.32895 1.33672 1.34665 1.34755 1.35757 1.36278 1.36653 1.37131 1.38393 1.39026 1.39706 1.40163 1.41019 1.42164 1.42485 1.43314 1.44244 1.44888 1.45737 1.46188 1.47339 1.48233 1.48411 1.49270 1.49779 1.49934 1.50544 1.51871 1.52472 1.52635 1.54213 1.55227 1.55625 1.55921 1.56845 1.57447 1.58244 1.58446 1.59473 1.60115 1.60842 1.61290 1.61646 1.62943 1.64360 1.65355 1.66392 1.67422 1.67752 1.68316 1.68960 1.69730 1.70826 1.71257 1.71771 1.72788 1.73167 1.74083 1.75029 1.75709 1.76612 1.77118 1.77704 1.78294 1.79317 1.79842 1.80792 1.81028 1.81113 1.82516 1.83453 1.83855 1.85648 1.85711 1.87960 1.89000 1.89744 1.89990 1.90587 1.91449 1.91630 1.93132 1.94431 1.94979 1.95557 1.96332 1.97360 1.97633 1.98311 1.98911 1.99741 2.01659 2.02106 2.03233 2.04054 2.06052 2.06524 2.07422 2.08534 2.09834 2.10759 2.11912 2.12479 2.13569 2.14387 2.15471 2.17019 2.17267 2.19147 2.20919 2.22331 2.22825 2.25969 2.28056 2.28323 2.32071 2.32944 2.33677 2.36287 2.37750 2.39541 2.40224 2.40749 2.41503 2.44541 2.45233 2.47558 2.50933 2.52207 2.52938 2.53804 2.55679 2.56112 2.57259 2.57885 2.58988 2.60505 2.64505 2.65724 2.66988 2.67382 2.67929 2.68496 2.69863 2.70436 2.71211 2.71838 2.73434 2.74037 2.74995 2.76349 2.77042 2.77261 2.77868 2.78818 2.79080 2.80466 2.80988 2.81234 2.81894 2.82060 2.83027 2.83176 2.84224 2.84277 2.85046 2.85905 2.87064 2.87355 2.87391 2.87751 2.89328 2.89723 2.90568 2.91555 2.92089 2.92660 2.94269 2.95083 2.95679 2.97118 2.97392 3.00732 3.02234 3.02573 3.04312 3.04812 3.05225 3.06828 3.08116 3.09252 3.09950 3.11671 3.14060 3.14874 3.15807 3.17541 3.18206 3.21211 3.22311 3.24341 3.25636 3.26990 3.29284 3.31292 3.33680 3.34500 3.34871 3.35144 3.38504 3.39318 3.39780 3.41352 3.46209 3.49535 3.52576 3.54226 3.54782 3.57085 3.57947 3.58746 3.60359 3.61028 3.67325 3.70634 3.74021 3.74233 3.74891 3.75730 3.76089 3.76312 3.77052 3.78779 3.78942 3.79631 3.82787 3.83995 3.85389 3.85624 3.86330 3.89458 3.89983 3.91398 3.91588 3.93065 3.94503 3.96121 3.99044 4.01119 4.02342 4.04964 4.05649 4.07230 4.08432 4.11965 4.14093 4.16030 4.17665 4.18756 4.23260 4.28164 4.29597 4.37561 4.42737 4.59403 4.68634 4.69444 4.70721 4.73644 4.82645 4.89127 4.91471 4.95875 5.01361 5.02319 5.03636 5.05822 5.08341 5.09076 5.09979 5.14513 5.16331 5.19638 5.20628 5.24820 5.26110 5.30825 5.33508 5.36318 5.36630 5.39691 5.61923 5.76500 5.82721 5.83885 5.91761 6.29802 6.30867 6.34533 6.35145 6.36759 6.37977 6.40590 6.43756 6.54312 6.56357 6.72986 6.74710 8.21447 17.38447 17.42977 17.59194 23.56465 23.60964 23.64276 23.70687 23.83507 23.84820 23.88303 23.91843 23.92003 23.93805 23.94832 24.04916 24.07070 24.09727 24.16824 35.53759 35.59693 35.68279 35.72057 49.88004 49.89529 49.91427 49.93154 49.94543 50.00400 50.02456 66.75475 66.77628 66.79183 66.81267 189.33155 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F F O O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.332254 -0.114625 -0.138649 -0.141094 -0.181199 -0.133974 -0.257687 -0.020409 -0.221767 -0.338639 -0.210761 -0.214000 -0.461289 -0.484194 -0.220006 -0.135291 0.018595 0.863371 -0.022096 -0.193579 -0.384810 -0.300744 -0.762202 0.397784 -0.095557 0.663782 0.460318 -0.727601 -0.210832 0.141548 0.218098 0.202706 0.460749 0.181976 0.179241 0.179465 0.413790 0.189993 0.192484 0.185253 0.191145 0.246935 0.251517 -0.00000 -0.5032 -0.0116 7.4341 7.4511 -175.8986 -182.1768 -189.7109 5.9978 -40.0488 5.5070 6.6969 0.4186 -7.1155 5.9978 -40.0488 5.5070 -128.2908 20.8607 65.6298 -19.9087 -30.7272 36.4180 8.8429 28.8560 53.3760 40.2546 -12923.7982 -4234.3559 -1867.4841 427.9189 -660.6231 -215.1220 42.9596 -169.2101 -47.1730 -2323.4450 -2293.7108 -1007.1818 26.1344 -158.8741 -43.0938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum primisulfuron-methyl CONF88 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2122.5534066 RMSD=3.970e-10 PG=C01 [X(C15H12F4N4O7S1)] 0 -2.4078090408 -0.2759949119 -1.7762342985 0 0.0958227312 4.2489125748 0.7535470038 0 0.1085949303 3.2193907845 -1.1737202048 0 7.1162466368 -1.3263109006 0.5764125055 0 5.3869776669 -2.305104111 1.4853733441 0 -2.6928596456 -0.8732012577 -3.0751386968 0 -2.6587363083 1.1493342643 -1.5563647393 0 -3.5466268466 1.3991437035 1.7957659097 0 -1.5066441421 0.6306009946 1.2375007503 0 -0.6161630116 -2.7064295339 -1.7218373852 0 1.7166321834 2.8442347145 0.3560102922 0 5.260796907 -0.1921416651 0.7243961828 0 -0.7557700117 -0.432048672 -1.4594283404 0 1.1998814286 -1.6075768814 -0.9245981949 0 1.4296130916 0.6429748701 -0.3055243825 0 3.222231467 -0.9041777102 -0.1080192684 0 -3.2696445464 -1.2237603301 -0.5133779098 0 -3.4275645153 -0.7186152308 0.7871695819 0 -3.8636128988 -2.4190727915 -0.9043234181 0 -4.2156676823 -1.4357172493 1.6863646243 0 -4.6247773533 -3.1351294152 0.0179003102 0 -4.8039355373 -2.6414979903 1.306183034 0 -2.714603534 0.5040627819 1.2764385086 0 -0.1088643922 -1.6474306851 -1.3911748909 0 1.9699938351 -0.569885507 -0.4306841359 0 2.2158677159 1.5905447178 0.1955189691 0 3.972276829 0.0759471579 0.3734583239 0 3.534847653 1.3808857966 0.5631521911 0 -2.9428442428 2.614974768 2.3150968546 0 0.3560104075 3.0603766677 0.1583171635 0 5.772053848 -1.4596200807 0.4860975079 0 -3.7410707546 -2.779256973 -1.9168830942 0 -0.3182686602 0.3655669906 -0.9847349224 0 -4.3521463428 -1.0524467016 2.6902951482 0 -5.0832210836 -4.0700948811 -0.280870585 0 -5.4046137405 -3.1912950776 2.0213145729 0 1.6621894027 -2.5098102257 -0.9526827407 0 4.1643042553 2.1597760157 0.965979162 0 -2.2262522079 2.3719006928 3.1005374156 0 -3.7711639886 3.1950490194 2.7145936063 0 -2.4514212131 3.1552957108 1.5051363061 0 -0.2848309416 2.2812889306 0.5664328293 0 5.4954318527 -1.8819655912 -0.4775990804 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C15H12F4N4O7S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.24171279999985 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;5;13;14;15;16;6;7;8;9;10;11;12;1;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4078,-.276,-1.7762;.0958,4.2489,.7535;.1086,3.2194,-1.1737;7.1162,-1.3263,.5764;5.387,-2.3051,1.4854;-2.6929,-.8732,-3.0751;-2.6587,1.1493,-1.5564;-3.5466,1.3991,1.7958;-1.5066,.6306,1.2375;-.6162,-2.7064,-1.7218;1.7166,2.8442,.356;5.2608,-.1921,.7244;-.7558,-.432,-1.4594;1.1999,-1.6076,-.9246;1.4296,.643,-.3055;3.2222,-.9042,-.108;-3.2696,-1.2238,-.5134;-3.4276,-.7186,.7872;-3.8636,-2.4191,-.9043;-4.2157,-1.4357,1.6864;-4.6248,-3.1351,.0179;-4.8039,-2.6415,1.3062;-2.7146,.5041,1.2764;-.1089,-1.6474,-1.3912;1.97,-.5699,-.4307;2.2159,1.5905,.1955;3.9723,.0759,.3735;3.5348,1.3809,.5632;-2.9428,2.615,2.3151;.356,3.0604,.1583;5.7721,-1.4596,.4861;-3.7411,-2.7793,-1.9169;-.3183,.3656,-.9847;-4.3521,-1.0524,2.6903;-5.0832,-4.0701,-.2809;-5.4046,-3.1913,2.0213;1.6622,-2.5098,-.9527;4.1643,2.1598,.966;-2.2263,2.3719,3.1005;-3.7712,3.195,2.7146;-2.4514,3.1553,1.5051;-.2848,2.2813,.5664;5.4954,-1.882,-.4776; 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 primisulfuron-methyl CONF88 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 19 19 19 19 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1511 A 1325 A 1325 1944 1511 119 119 3560.5233873025 43 43 43 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 -0.0541058299 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.756974 0.000000 4.348912 2.185049 0.000000 9.866395 8.966652 8.534257 0.000000 8.689883 8.455000 8.090250 2.185090 0.000000 1.457759 6.976506 5.311577 10.476531 9.387885 0.000000 1.463855 4.746649 3.477021 10.306690 9.269241 2.529523 0.000000 4.106359 4.740764 5.048940 11.073021 9.676109 5.442259 3.476713 0.000000 3.273624 3.986764 3.889064 8.866836 7.496788 4.718833 3.066282 2.250299 0.000000 3.019928 7.416956 5.995086 8.183938 6.817988 3.082989 4.366509 6.149543 4.548232 0.000000 5.594043 2.181325 2.250911 6.826263 6.423596 6.710867 5.066924 5.644739 4.008330 6.369400 0.000000 8.066455 6.811811 6.464254 2.179663 2.249359 8.840869 8.349876 9.013919 6.836552 6.844294 4.681495 0.000000 1.689364 5.247272 3.763212 8.180037 7.064952 2.560752 2.476176 4.662450 2.994405 2.293721 4.488053 6.405133 0.000000 3.938759 6.191412 4.955056 6.110280 4.881217 4.507501 4.784205 6.242603 4.124245 2.267396 4.661075 4.605830 2.343605 0.000000 4.211093 3.987909 3.022709 6.082245 5.249687 5.192719 4.305299 5.454372 3.317030 4.172488 2.316366 4.054149 2.695008 2.345424 0.000000 5.905498 6.088601 5.275819 3.976179 3.031109 6.617633 6.395342 7.399130 5.150557 4.537157 4.066048 2.314230 4.227731 2.291609 2.376167 0.000000 1.798840 6.548406 5.620511 10.443414 8.949940 2.649187 2.663195 3.505494 3.100387 3.271031 6.493641 8.681288 2.800247 4.504784 5.060724 6.512365 0.000000 2.794075 6.090297 5.644236 10.563412 8.983351 3.934605 3.093943 2.348690 2.390213 4.260340 6.272365 8.704524 3.502543 5.013348 5.161403 6.712346 1.404113 0.000000 2.733565 7.930176 6.902411 11.133015 9.554950 2.910811 3.822357 4.687189 4.409447 3.361076 7.773672 9.532408 3.730294 5.128149 6.144342 7.289595 1.390830 2.437795 0.000000 4.074666 7.195423 6.967737 11.386670 9.644015 5.030634 4.429652 2.914793 3.436562 5.117322 7.435053 9.606000 4.782704 6.014552 6.337016 7.669726 2.403904 1.394236 2.793313 0.000000 4.038381 8.794846 8.012784 11.892662 10.152717 4.291330 4.969935 4.988271 5.038939 4.390838 8.722419 10.338515 4.945540 6.094946 7.143831 8.158955 2.402493 2.804396 1.393774 2.416432 0.000000 4.564901 8.472945 8.039458 12.014700 10.198038 5.174891 5.212146 4.259965 4.645802 5.168226 8.574024 10.374809 5.377538 6.487773 7.227897 8.332923 2.770349 2.421002 2.412471 1.394455 1.391202 0.000000 3.165663 4.711243 4.620253 10.024267 8.577336 4.564379 2.905903 1.327830 1.215193 4.868303 5.095041 8.024741 3.492607 4.962537 4.438067 6.256666 2.548899 1.497544 3.823698 2.486761 4.298419 3.776340 0.000000 2.704488 6.277626 4.876528 7.495115 6.237896 3.179968 3.788275 5.590744 3.748753 1.219905 5.153654 5.952039 1.378513 1.389999 2.965048 3.646246 3.307651 4.076966 3.864012 5.136332 4.959053 5.505234 4.305225 0.000000 4.589339 5.304313 4.286668 5.298145 4.284628 5.369110 5.064387 6.266359 4.038690 3.594455 3.512734 3.508032 2.916694 1.383412 1.333682 1.335651 5.280928 5.535244 6.137980 6.594996 7.090325 7.293449 5.100302 2.530869 0.000000 5.361918 3.445708 2.994754 5.715491 5.186111 6.392406 5.198608 5.983625 3.983003 5.491870 1.358945 3.567811 3.957318 3.537637 1.329334 2.707128 6.205940 6.126222 7.365241 7.262612 8.316127 8.271723 5.163175 4.290275 2.262751 0.000000 6.741701 5.708328 5.215653 3.448487 2.984483 7.564241 6.989042 7.765805 5.574297 5.760700 3.570946 1.362099 5.096269 3.493620 2.692151 1.324777 7.410880 7.453867 8.322200 8.429193 9.184050 9.234521 6.761141 4.768614 2.252306 2.326078 0.000000 6.597966 4.482044 4.258642 4.489489 4.226985 7.556613 6.550302 7.187973 5.141431 6.257652 2.343119 2.340794 5.078087 4.073865 2.393977 2.402023 7.365067 7.275526 8.445732 8.322581 9.341904 9.288001 6.350845 5.125108 2.691094 1.385214 1.389314 0.000000 5.038150 3.787042 4.674232 10.942672 9.709869 6.425302 4.149341 1.453445 2.676121 7.073021 5.059773 8.815325 5.321155 6.744460 5.465787 7.500939 4.779430 3.698964 6.046000 4.292259 6.416363 5.666752 2.363653 6.319493 6.466732 5.670483 7.618105 6.822960 0.000000 4.744741 1.354479 1.364120 8.069611 7.473961 5.934971 3.959913 4.546593 3.246218 6.142976 1.391794 5.912381 4.006269 4.865657 2.685443 4.899372 5.652467 5.384392 6.997056 6.591664 7.950614 7.775218 4.148928 4.978000 4.016300 2.370835 4.693665 3.617953 3.966425 0.000000 8.569088 8.054717 7.531461 1.353803 1.364434 9.202231 9.058505 9.834916 7.610064 6.873051 5.914942 1.387325 6.888647 4.787141 4.889209 2.676394 9.099829 9.234322 9.782632 10.059612 10.541377 10.673375 8.746659 6.176133 4.010957 4.694081 2.368513 3.616560 9.792702 7.061964 0.000000 2.839664 8.440860 7.166310 11.234274 9.753022 2.464417 4.090874 5.592907 5.154603 3.131836 8.159425 9.731554 3.825006 5.174019 6.406568 7.434749 2.147473 3.414152 1.081678 3.874756 2.156611 3.396589 4.693733 3.840615 6.301299 7.683913 8.537774 8.740501 6.902504 7.429256 9.900268 0.000000 2.324705 4.274748 2.891753 7.782779 6.766369 3.397502 2.533543 4.384263 2.533932 3.173204 3.475948 5.861582 1.026125 2.490320 1.895619 3.862127 3.385079 3.739361 4.508897 5.056591 5.639696 5.866170 3.297652 2.064268 2.533414 3.052117 4.509695 4.274732 4.778820 3.003867 6.525847 4.740716 0.000000 4.932870 7.186086 7.285425 11.664799 9.893004 6.002132 5.074406 2.731179 3.611114 6.013331 7.580441 9.849546 5.526212 6.648356 6.728903 8.076122 3.385953 2.142004 3.876547 1.083236 3.399057 2.155218 2.665194 5.917588 7.067024 7.506539 8.714185 8.523527 3.946756 6.744848 10.369364 4.957961 5.638154 0.000000 4.877411 9.853852 8.993816 12.533567 10.763822 4.872565 5.894697 6.048645 6.098680 4.887799 9.718620 11.092691 5.775051 6.779068 8.039319 8.890076 3.383008 3.887715 2.145230 3.400384 1.083326 2.153515 5.381308 5.643253 7.875389 9.249134 9.980975 10.232139 7.484011 8.978961 11.191059 2.478743 6.547923 4.297499 0.000000 5.648114 9.339097 9.038839 12.741187 10.841172 6.221013 6.259448 4.957329 5.515018 6.097175 9.482247 11.154726 6.429678 7.403102 8.174501 9.175371 3.854083 3.397938 3.395640 2.146587 2.150574 1.083745 4.631054 6.486414 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4.421631 2.526599 4.785558 4.728686 4.350279 6.088038 5.524659 6.962299 6.723345 3.092966 4.392952 3.769307 2.620725 4.798306 3.924370 3.199095 1.088216 7.119460 6.612229 2.465204 5.671652 8.005158 7.634005 5.390105 4.468692 3.193589 4.195720 2.517770 0.000000 8.168648 8.261911 7.451606 2.011649 2.010987 8.649447 8.766012 9.883961 7.634371 6.291221 6.108290 2.086948 6.491824 4.327453 4.789135 2.502019 8.789828 9.086963 9.384151 9.959284 10.209533 10.480255 8.727798 5.683112 3.761977 4.823583 2.622541 3.946296 9.961231 7.158547 1.087937 9.390934 6.253615 10.377786 10.804375 11.259214 3.913265 4.493495 9.514349 11.037933 9.615493 7.199592 0.000000 C15H12F4N4O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.24171279999985 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;5;13;14;15;16;6;7;8;9;10;11;12;1;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4657,-.5158,-1.5394;.319,4.3325,-.1674;.1917,2.9149,-1.8253;7.1352,-1.451,.5325;5.4283,-2.1366,1.7119;-2.8414,-1.3641,-2.6638;-2.6579,.9331,-1.6209;-3.3502,1.9327,1.6362;-1.3701,.9747,1.1615;-.7531,-2.9537,-1.0461;1.8691,2.8063,-.3282;5.3284,-.232,.5195;-.8045,-.672,-1.2747;1.1388,-1.7897,-.5915;1.475,.529,-.4846;3.2249,-1.0164,-.0424;-3.2864,-1.133,-.0625;-3.3556,-.3549,1.1043;-3.9393,-2.3573,-.1576;-4.1154,-.8281,2.1732;-4.6709,-2.8257,.9323;-4.7624,-2.0606,2.0906;-2.5775,.912,1.2838;-.1944,-1.8716,-.9762;1.9682,-.7048,-.3702;2.318,1.5268,-.2376;4.0317,.0105,.1801;3.6478,1.3436,.104;-2.6796,3.2041,1.8517;.5073,3.034,-.5035;5.7845,-1.542,.5366;-3.8848,-2.9308,-1.0732;-.3159,.1889,-1.0046;-4.1836,-.2333,3.076;-5.1752,-3.7822,.8644;-5.3399,-2.418,2.9351;1.5695,-2.6962,-.4459;4.3234,2.1625,.299;-1.9288,3.1038,2.6364;-3.4654,3.8916,2.1551;-2.2167,3.5367,.9219;-.1348,2.3889,.093;5.4414,-2.1484,-.299; 0.1997920 0.0841339 0.0712958 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= 1325 RedAO= T EigKep= 1.12D-06 NBF= 1325 NBsUse= 1321 1.00D-06 EigRej= 8.43D-07 NBFU= 1321 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= 1429 1429 1429 1429 1429 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2122.55716357716 -2122.72146063765 -0.164297060493 -2122.71776190849 0.003698729163 -2122.72464858054 -0.006886672053 -2122.72480639342 -0.000157812880 -2122.72482825772 -0.000021864301 -2122.72483075797 -0.000002500242 -2122.72483099383 -0.000000235867 -2122.72483102985 -0.000000036020 -2122.72483103204 -0.000000002186 -2122.72483103186 0.000000000175 -2122.72483103255 -0.000000000684 -2122.72483103 12 2.115302953101e+03 -1.211841569992e+04 4.319910345249e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410986045 LenY= 1408701413 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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2.80785 2.81982 2.82514 2.83856 2.84191 2.84535 2.84835 2.86068 2.86213 2.87191 2.87809 2.89095 2.89624 2.89772 2.90747 2.91384 2.92118 2.92395 2.92966 2.93799 2.94245 2.94763 2.95055 2.95849 2.96958 2.97662 2.98516 2.99517 2.99975 3.00214 3.01102 3.01936 3.02477 3.03678 3.03840 3.04248 3.05784 3.07410 3.07524 3.08111 3.09238 3.10184 3.10516 3.11598 3.12950 3.13543 3.14287 3.15143 3.15782 3.16998 3.17388 3.18228 3.18458 3.19109 3.21021 3.21675 3.22225 3.22997 3.23500 3.24205 3.24906 3.25519 3.26524 3.27522 3.27690 3.28540 3.29206 3.30053 3.30511 3.31917 3.32921 3.33286 3.33784 3.34271 3.34665 3.35666 3.36262 3.37054 3.37846 3.38449 3.39485 3.40128 3.41372 3.42261 3.42668 3.42997 3.44448 3.44959 3.45177 3.45274 3.46960 3.47894 3.48574 3.49074 3.50165 3.50751 3.51530 3.52084 3.52495 3.54015 3.55111 3.55674 3.56164 3.56544 3.56774 3.57796 3.58022 3.58427 3.58811 3.59438 3.60148 3.60614 3.61341 3.62088 3.62573 3.63165 3.63645 3.64137 3.65323 3.66095 3.66367 3.66908 3.67904 3.68569 3.69244 3.69948 3.71494 3.71882 3.72270 3.72827 3.73041 3.74020 3.74507 3.75909 3.75966 3.77428 3.78043 3.78646 3.79726 3.80169 3.80635 3.82056 3.83751 3.84260 3.85151 3.85578 3.85871 3.87178 3.87552 3.88889 3.90888 3.92059 3.92394 3.92720 3.93542 3.94534 3.95378 3.97050 3.98004 3.98553 4.00352 4.00934 4.02415 4.04198 4.06911 4.08031 4.09341 4.11056 4.11737 4.12593 4.13838 4.15766 4.16404 4.17805 4.19009 4.19295 4.20053 4.21077 4.21878 4.22316 4.24120 4.24511 4.25210 4.26484 4.27124 4.27588 4.27817 4.28674 4.30755 4.31545 4.31895 4.32731 4.34501 4.34730 4.34987 4.35855 4.36440 4.37660 4.38148 4.39474 4.40106 4.40770 4.41901 4.42749 4.43354 4.44176 4.44949 4.46501 4.47240 4.48087 4.49602 4.49798 4.52004 4.52175 4.53517 4.54310 4.54771 4.55833 4.57056 4.58177 4.58824 4.59709 4.59912 4.60441 4.62192 4.62960 4.63607 4.63946 4.64638 4.65663 4.66273 4.66610 4.67261 4.67692 4.68804 4.69327 4.70589 4.70880 4.72299 4.72743 4.73387 4.74385 4.75322 4.76309 4.77087 4.77642 4.78205 4.79527 4.81478 4.82346 4.84056 4.85427 4.86623 4.89098 4.89845 4.90575 4.92047 4.92891 4.95740 4.95918 4.96556 4.97479 4.99692 5.02010 5.03294 5.03705 5.04262 5.05393 5.07358 5.08772 5.09201 5.09763 5.10723 5.11379 5.12056 5.13084 5.13371 5.15102 5.15584 5.17396 5.17909 5.18493 5.20349 5.20972 5.23088 5.23751 5.25544 5.26247 5.26661 5.27458 5.28170 5.29990 5.30070 5.31352 5.32778 5.34344 5.35707 5.38017 5.39205 5.40324 5.41183 5.41869 5.42453 5.43570 5.45609 5.46372 5.47787 5.50016 5.50999 5.52116 5.54003 5.55736 5.57849 5.58091 5.59323 5.61536 5.63915 5.64573 5.66212 5.67098 5.67569 5.69673 5.70101 5.73236 5.73953 5.75721 5.77699 5.77901 5.79710 5.81661 5.82839 5.84025 5.86738 5.87094 5.88280 5.88745 5.90009 5.90639 5.91597 5.92794 5.93483 5.94932 5.96822 6.00417 6.05948 6.07713 6.12274 6.12818 6.16571 6.19261 6.24567 6.29897 6.33208 6.34664 6.35645 6.36245 6.38406 6.40579 6.44141 6.46800 6.48174 6.50077 6.51332 6.52516 6.52904 6.55115 6.55749 6.57350 6.57936 6.58672 6.59127 6.59679 6.60141 6.61429 6.61868 6.62096 6.62738 6.64252 6.64554 6.65611 6.69498 6.70562 6.70994 6.72899 6.73550 6.74583 6.75386 6.77299 6.77786 6.80627 6.83788 6.84832 6.85478 6.86808 6.88216 6.93251 6.94704 6.94848 7.00114 7.02725 7.02981 7.07593 7.07824 7.09744 7.11787 7.12681 7.13824 7.13927 7.17188 7.17630 7.18096 7.23821 7.26293 7.27482 7.28548 7.29340 7.30387 7.31471 7.32131 7.34990 7.36150 7.36283 7.37072 7.37611 7.38795 7.39684 7.40645 7.41037 7.41632 7.43012 7.43303 7.43701 7.45383 7.46063 7.48982 7.49482 7.54082 7.56282 7.57437 7.58831 7.62263 7.63013 7.63714 7.64663 7.65988 7.66563 7.67102 7.68975 7.84493 7.85086 7.86253 7.86733 7.87940 7.89203 7.89820 7.91557 7.93302 7.94115 7.95310 7.96761 7.96956 7.99996 8.01454 8.04353 8.10148 8.14411 8.16339 8.20679 8.21596 8.27534 8.30112 8.30491 8.33566 8.35240 8.35327 8.42081 8.45160 8.47965 8.48163 8.57379 8.67482 8.77501 8.79455 8.99328 9.01282 9.20605 9.36720 10.30823 10.32186 10.38698 10.43224 10.48286 10.54920 10.57798 10.65334 10.66840 10.70895 10.72520 10.75062 10.94862 10.98682 11.10495 11.15975 11.27774 11.45793 11.51886 11.69776 14.34819 14.37612 14.38629 14.39098 14.39786 14.41106 14.41175 14.42093 14.44683 14.45352 14.45613 14.46058 14.46308 14.47803 14.47927 14.48187 14.50173 14.51990 14.53991 14.54410 14.55338 14.66891 14.67917 14.71991 14.78042 14.79757 14.86954 14.94861 15.02008 15.05518 15.09464 15.09734 15.10381 15.12012 15.23298 17.87424 17.97430 18.29779 19.27963 19.29404 19.29507 19.30849 19.31116 19.32381 19.33351 19.34873 19.36008 19.37782 19.39919 19.42255 19.42759 19.44336 19.44803 19.45527 19.68076 19.69320 19.80794 19.82130 23.97627 24.29091 24.36474 24.37840 24.60295 24.92351 24.95257 25.13344 25.16185 25.21907 25.25302 25.35208 25.38398 25.60372 25.77410 35.97640 36.14943 36.31761 36.41488 50.09109 50.19149 50.23919 50.24748 50.26278 50.47778 50.49285 66.97968 66.99735 67.00086 67.01379 190.22702 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F F O O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.928979 -0.437578 -0.425120 -0.432313 -0.456377 -0.588066 -0.536714 -0.571295 -0.649596 -0.807558 -0.824942 -0.765678 -0.639997 -1.033997 -1.021132 -1.089821 0.204957 0.609674 -0.221635 -0.479231 -0.188566 -0.315078 0.609990 1.383635 1.505530 1.088613 0.955305 -0.316619 -0.058092 0.905041 1.031576 0.175195 0.456873 0.161767 0.162653 0.162522 0.275984 0.169953 0.180993 0.164056 0.198157 0.319267 0.208686 -0.00000 -0.4040 0.1747 7.2396 7.2530 -173.6619 -180.7530 -188.1443 5.6574 -38.8887 5.2371 7.1911 0.1001 -7.2913 5.6574 -38.8887 5.2371 -116.8278 24.6779 61.2266 -18.7255 -27.7296 37.1539 9.0423 27.9475 51.1384 38.3740 -12769.5170 -4208.2530 -1851.6332 405.5790 -631.1185 -214.0495 39.9702 -154.5258 -46.0199 -2316.2180 -2279.1712 -999.6125 25.7211 -150.2953 -43.9159 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 ALCAMI 2024-09-07T00:00:00.000 0 Single Point primisulfuron-methyl CONF88 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2122.724831 RMSD=5.974e-09 Dipole=-0.2959749,-0.5530917,2.783726 Quadrupole=7.6861959,-1.1495161,-6.5366798,10.3357591,-26.8359875,4.3852002 PG=C01 [X(C15H12F4N4O7S1)] 0 -2.4078090408 -0.2759949119 -1.7762342985 0 0.0958227312 4.2489125748 0.7535470038 0 0.1085949303 3.2193907845 -1.1737202048 0 7.1162466368 -1.3263109006 0.5764125055 0 5.3869776669 -2.305104111 1.4853733441 0 -2.6928596456 -0.8732012577 -3.0751386968 0 -2.6587363083 1.1493342643 -1.5563647393 0 -3.5466268466 1.3991437035 1.7957659097 0 -1.5066441421 0.6306009946 1.2375007503 0 -0.6161630116 -2.7064295339 -1.7218373852 0 1.7166321834 2.8442347145 0.3560102922 0 5.260796907 -0.1921416651 0.7243961828 0 -0.7557700117 -0.432048672 -1.4594283404 0 1.1998814286 -1.6075768814 -0.9245981949 0 1.4296130916 0.6429748701 -0.3055243825 0 3.222231467 -0.9041777102 -0.1080192684 0 -3.2696445464 -1.2237603301 -0.5133779098 0 -3.4275645153 -0.7186152308 0.7871695819 0 -3.8636128988 -2.4190727915 -0.9043234181 0 -4.2156676823 -1.4357172493 1.6863646243 0 -4.6247773533 -3.1351294152 0.0179003102 0 -4.8039355373 -2.6414979903 1.306183034 0 -2.714603534 0.5040627819 1.2764385086 0 -0.1088643922 -1.6474306851 -1.3911748909 0 1.9699938351 -0.569885507 -0.4306841359 0 2.2158677159 1.5905447178 0.1955189691 0 3.972276829 0.0759471579 0.3734583239 0 3.534847653 1.3808857966 0.5631521911 0 -2.9428442428 2.614974768 2.3150968546 0 0.3560104075 3.0603766677 0.1583171635 0 5.772053848 -1.4596200807 0.4860975079 0 -3.7410707546 -2.779256973 -1.9168830942 0 -0.3182686602 0.3655669906 -0.9847349224 0 -4.3521463428 -1.0524467016 2.6902951482 0 -5.0832210836 -4.0700948811 -0.280870585 0 -5.4046137405 -3.1912950776 2.0213145729 0 1.6621894027 -2.5098102257 -0.9526827407 0 4.1643042553 2.1597760157 0.965979162 0 -2.2262522079 2.3719006928 3.1005374156 0 -3.7711639886 3.1950490194 2.7145936063 0 -2.4514212131 3.1552957108 1.5051363061 0 -0.2848309416 2.2812889306 0.5664328293 0 5.4954318527 -1.8819655912 -0.4775990804