Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization Demeton-S-methyl CONF135 octanol EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 61 61 378 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C6H15O3PS2)] C1[X(C6H15O3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 215.16616099999993 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.734,1.4336,1.3121;-3.3322,.3808,-.1096;1.7983,-.0504,.3501;1.8392,.2945,-1.2131;.8028,-1.2933,.3489;3.1181,-.2256,.9941;-.8396,1.4464,.3644;-1.8856,.5336,.9746;-2.705,-.8281,-1.3165;-2.7101,-2.256,-.8079;2.7222,1.3078,-1.7011;1.094,-2.4703,-.4213;-.6235,1.1973,-.6735;-1.1768,2.4825,.3794;-2.2419,.9421,1.9209;-1.4872,-.4574,1.1865;-3.3518,-.7306,-2.1899;-1.7064,-.5263,-1.6386;-2.1168,-2.3694,.0999;-3.7233,-2.5926,-.5887;-2.2894,-2.9271,-1.5599;3.7653,1.0325,-1.5454;2.5269,2.269,-1.2219;2.5333,1.4026,-2.7676;.7941,-2.3353,-1.4596;.5215,-3.2844,.0157;2.1527,-2.7294,-.3805; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476223/Gau-233031.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476223/" 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 Demeton-S-methyl CONF135 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 32 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 3 3 3 4 5 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 7 8 9 4 5 6 11 12 8 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 2.0641 1.8371 1.8143 1.8197 1.6014 1.5924 1.479 1.4299 1.4364 1.5165 1.089 1.0897 1.0906 1.0889 1.5158 1.0912 1.0919 1.0904 1.0899 1.0921 1.0899 1.0917 1.0872 1.0892 1.087 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 1 1 1 4 4 5 3 3 1 1 1 8 8 13 2 2 2 7 7 15 2 2 2 10 10 17 9 9 9 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 1 2 3 3 3 3 3 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 9 4 5 6 5 6 6 11 12 8 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 101.9001 100.2218 108.2586 103.8397 110.019 100.5658 115.3251 117.759 120.1057 120.8788 112.2748 108.673 105.3454 112.4979 110.6883 106.9802 111.1144 106.8321 109.354 110.4298 111.9463 106.9511 113.7143 105.5004 109.1071 110.531 111.2471 106.3343 112.0518 111.1935 110.2768 107.8291 107.4455 107.8678 111.2967 111.3231 106.816 109.3241 109.1802 108.8231 110.7225 106.9382 111.8008 109.333 109.4154 108.5537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 3 9 9 9 8 8 8 1 5 6 1 4 6 3 3 3 3 3 3 1 1 1 13 13 13 14 14 14 2 2 2 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 3 3 7 7 7 8 8 8 9 9 9 4 4 4 5 5 5 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 5 6 8 13 14 7 15 16 10 17 18 11 11 11 12 12 12 22 23 24 25 26 27 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 21 53.8732 -52.3952 -179.2855 92.0423 -33.0513 -147.4074 79.4131 -160.0727 -44.6613 77.8361 -160.8759 -46.9881 76.6873 -174.7845 -47.0189 170.0403 58.066 -68.0837 64.1353 -58.1021 -176.7746 -82.451 158.5217 39.8323 -171.7001 69.9352 -49.1114 -48.7345 -167.0991 73.8542 70.8885 -47.4761 -166.5228 -58.2479 62.5076 -177.8839 -176.6851 -55.9296 63.6789 65.4211 -173.8234 -54.2149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 390 A 378 A 594 390 1165.6790183147 27 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= 378 RedAO= T EigKep= 2.40D-05 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Berny optimization. local minimum Step number 18 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00268 0.00491 0.00643 0.00975 0.01063 0.01086 0.01425 0.01789 0.03341 0.05020 0.05094 0.05341 0.05604 0.05636 0.05750 0.05813 0.07066 0.10225 0.10333 0.10695 0.10747 0.11509 0.11724 0.11971 0.12438 0.13586 0.13794 0.14117 0.14635 0.14928 0.15358 0.15854 0.15970 0.15999 0.16032 0.16083 0.16137 0.16406 0.16674 0.20100 0.20731 0.21637 0.22606 0.22923 0.23345 0.23836 0.25007 0.25125 0.25645 0.27119 0.30680 0.31391 0.32649 0.34586 0.34653 0.34704 0.34740 0.34761 0.34774 0.34825 0.34861 0.34931 0.34982 0.35086 0.35154 0.35246 0.35400 0.36219 0.38133 0.40695 0.46807 0.52278 0.81567 0.89045 -3.12689006e-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 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 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 3.95704 3.52405 3.47315 3.48626 3.04572 3.02520 2.81709 2.74379 2.75619 2.88043 2.05797 2.06144 2.06246 2.05734 2.88031 2.06479 2.06541 2.06347 2.06581 2.07020 2.06198 2.06482 2.05686 2.06076 2.05521 2.06276 1.75432 1.74071 1.88957 1.82181 1.94087 1.74874 2.00119 2.04301 2.10937 2.10972 1.97265 1.86909 1.82460 1.96415 1.94137 1.88412 1.94215 1.86257 1.89364 1.93217 1.94696 1.88326 1.99105 1.82910 1.88970 1.93517 1.94133 1.87047 1.95027 1.93782 1.91731 1.88872 1.87982 1.88784 1.92472 1.92593 1.84719 1.92434 1.92348 1.91685 1.91536 1.84603 1.92664 1.92709 1.92966 1.91746 0.81448 -1.03704 3.02791 1.49519 -0.67770 -2.67413 1.39605 -2.77751 -0.75230 1.32785 -2.83559 -0.84367 1.35675 -3.02450 -0.82129 3.01876 1.06373 -1.11098 1.06262 -1.06760 -3.14045 -1.26304 2.94136 0.86808 -2.94537 1.26956 -0.82787 -0.82527 -2.89353 1.29223 1.29150 -0.77676 -2.87419 -1.04247 1.06801 -3.12778 -3.10242 -0.99194 1.09545 1.10116 -3.07154 -0.98415 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00004 0.00005 0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00005 -0.00004 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00005 -0.00004 -0.00005 -0.00001 0.00001 0.00001 -0.00010 -0.00010 -0.00010 -0.00004 -0.00003 -0.00005 -0.00002 -0.00003 -0.00004 0.00026 0.00027 0.00029 0.00021 0.00020 0.00020 0.00003 0.00003 0.00004 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00009 0.00008 0.00009 0.00008 0.00007 0.00008 0.00012 0.00011 0.00012 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00008 -0.00009 -0.00008 -0.00005 -0.00003 -0.00005 0.00022 0.00022 0.00024 -0.00001 -0.00002 0.00002 -0.00004 -0.00006 -0.00005 0.00000 0.00002 0.00001 -0.00006 -0.00005 -0.00006 0.00034 0.00034 0.00033 0.00005 0.00004 0.00002 0.00004 0.00004 0.00002 0.00004 0.00004 0.00002 0.00005 0.00006 0.00007 0.00006 0.00006 0.00007 0.00003 0.00003 0.00004 -0.00003 0.00001 -0.00002 -0.00003 0.00007 0.00003 0.00001 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00014 -0.00012 -0.00013 -0.00006 -0.00003 -0.00004 0.00011 0.00012 0.00014 -0.00005 -0.00005 -0.00003 -0.00006 -0.00008 -0.00009 0.00027 0.00028 0.00030 0.00015 0.00015 0.00015 0.00036 0.00037 0.00037 0.00007 0.00007 0.00005 0.00005 0.00005 0.00003 0.00006 0.00005 0.00004 0.00014 0.00014 0.00015 0.00014 0.00014 0.00015 0.00015 0.00015 0.00016 3.95701 3.52406 3.47314 3.48622 3.04579 3.02524 2.81710 2.74379 2.75620 2.88043 2.05797 2.06144 2.06245 2.05734 2.88031 2.06479 2.06541 2.06347 2.06581 2.07019 2.06198 2.06482 2.05686 2.06076 2.05521 2.06275 1.75432 1.74070 1.88956 1.82179 1.94090 1.74873 2.00118 2.04301 2.10934 2.10971 1.97265 1.86909 1.82461 1.96413 1.94138 1.88413 1.94213 1.86258 1.89364 1.93218 1.94694 1.88328 1.99105 1.82910 1.88972 1.93517 1.94131 1.87048 1.95026 1.93782 1.91730 1.88872 1.87982 1.88785 1.92472 1.92594 1.84719 1.92434 1.92348 1.91685 1.91537 1.84602 1.92662 1.92708 1.92966 1.91748 0.81434 -1.03716 3.02778 1.49514 -0.67773 -2.67417 1.39616 -2.77739 -0.75216 1.32780 -2.83564 -0.84370 1.35669 -3.02459 -0.82138 3.01903 1.06402 -1.11069 1.06277 -1.06745 -3.14030 -1.26268 2.94173 0.86844 -2.94529 1.26963 -0.82782 -0.82522 -2.89348 1.29226 1.29155 -0.77671 -2.87416 -1.04233 1.06815 -3.12763 -3.10229 -0.99181 1.09560 1.10131 -3.07140 -0.98399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001311 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.070065e-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 1 1 2 2 3 3 3 4 5 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 7 8 9 4 5 6 11 12 8 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 2.094 1.8648 1.8379 1.8448 1.6117 1.6009 1.4907 1.452 1.4585 1.5243 1.089 1.0909 1.0914 1.0887 1.5242 1.0926 1.093 1.0919 1.0932 1.0955 1.0912 1.0927 1.0884 1.0905 1.0876 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 8 1 1 1 4 4 5 3 3 1 1 1 8 8 13 2 2 2 7 7 15 2 2 2 10 10 17 9 9 9 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 1 2 3 3 3 3 3 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 9 4 5 6 5 6 6 11 12 8 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 100.5153 99.7352 108.2644 104.382 111.2035 100.1953 114.6597 117.056 120.8579 120.8782 113.0244 107.091 104.5421 112.5376 111.2325 107.9523 111.2768 106.7174 108.4974 110.7054 111.5523 107.9031 114.0786 104.7996 108.2721 110.8772 111.2303 107.1703 111.7425 111.0288 109.8537 108.2156 107.7057 108.1652 110.2784 110.3479 105.8364 110.2568 110.2074 109.8273 109.7418 105.7698 110.3883 110.414 110.5612 109.8624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 3 3 3 9 9 9 8 8 8 1 5 6 1 4 6 3 3 3 3 3 3 1 1 1 13 13 13 14 14 14 2 2 2 17 17 17 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 3 3 7 7 7 8 8 8 9 9 9 4 4 4 5 5 5 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 5 6 8 13 14 7 15 16 10 17 18 11 11 11 12 12 12 22 23 24 25 26 27 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 46.6664 -59.4179 173.4862 85.6683 -38.8296 -153.2164 79.9879 -159.1396 -43.1035 76.0803 -162.4674 -48.3385 77.7362 -173.2914 -47.0562 172.9624 60.9474 -63.6546 60.8838 -61.1689 -179.9346 -72.3669 168.5274 49.7371 -168.757 72.7404 -47.4334 -47.2844 -165.787 74.0392 73.9972 -44.5054 -164.6792 -59.7291 61.1925 -179.2087 -177.7558 -56.8342 62.7646 63.092 -175.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0283992037 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.734,1.4336,1.3122;-3.3322,.3808,-.1096;1.7983,-.0504,.3501;1.8392,.2945,-1.2131;.8028,-1.2933,.3489;3.1182,-.2256,.9941;-.8396,1.4464,.3644;-1.8856,.5336,.9746;-2.705,-.8281,-1.3165;-2.7101,-2.256,-.8079;2.7222,1.3078,-1.7011;1.094,-2.4703,-.4213;-.6235,1.1973,-.6735;-1.1768,2.4825,.3794;-2.2419,.9421,1.9209;-1.4872,-.4574,1.1865;-3.3518,-.7306,-2.1899;-1.7064,-.5263,-1.6386;-2.1168,-2.3694,.0999;-3.7233,-2.5926,-.5887;-2.2894,-2.9271,-1.5599;3.7653,1.0325,-1.5454;2.5269,2.269,-1.2219;2.5333,1.4027,-2.7676;.794,-2.3353,-1.4596;.5215,-3.2844,.0157;2.1527,-2.7294,-.3805; 0.000000 4.434459 0.000000 2.064109 5.169108 0.000000 2.982629 5.288609 1.601357 0.000000 2.892898 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0.000000 2.832765 1.837914 3.722088 4.111754 3.282208 5.087551 1.524258 0.000000 4.906490 1.844847 4.735900 4.278429 3.949125 6.190789 3.425153 2.815684 0.000000 5.459732 2.832151 4.942356 4.742993 3.727950 6.265723 4.326920 3.423364 1.524193 0.000000 3.678465 6.015676 2.665785 1.451952 3.860754 3.155816 4.021723 5.191348 5.364564 6.027480 0.000000 4.353751 5.278608 2.662075 3.015998 1.458515 3.319651 4.573843 4.428456 4.268642 3.671421 4.359552 0.000000 2.420197 2.900434 2.927966 2.570363 3.256305 4.331181 1.089033 2.186745 3.009729 4.060841 3.285018 4.315686 0.000000 2.385211 3.113770 3.948419 4.064279 4.369133 5.164582 1.090867 2.172027 4.101524 5.172475 4.570439 5.659539 1.763043 0.000000 3.148848 2.392301 4.416172 5.029927 4.018157 5.643801 2.165845 1.091405 3.744485 4.239547 6.053727 5.232117 3.076109 2.430932 0.000000 2.943004 2.415125 3.296763 3.874208 2.462588 4.610803 2.174357 1.088697 2.803066 2.928831 5.147172 3.520861 2.638191 3.069886 1.762655 0.000000 5.836463 2.372157 5.677099 5.007854 4.972647 7.127242 4.241076 3.738266 1.092641 2.168873 5.934321 5.169905 3.716609 4.755450 4.600247 3.861772 0.000000 4.307982 2.421244 3.948307 3.270069 3.423127 5.393213 2.970292 2.846158 1.092969 2.173533 4.292066 3.791056 2.284105 3.725528 3.907434 2.830017 1.758847 0.000000 4.857115 3.055005 4.299028 4.432175 2.918681 5.542321 4.021389 3.043001 2.179116 1.091939 5.824438 2.957954 3.937131 4.965834 3.788804 2.260921 3.084433 2.556274 0.000000 6.280341 3.057142 5.933859 5.817303 4.656065 7.247769 5.058774 3.939803 2.171176 1.093180 7.097877 4.593065 4.913940 5.805418 4.564791 3.520480 2.502115 3.082141 1.770212 0.000000 6.023682 3.792903 5.150337 4.748428 3.950098 6.375894 5.023653 4.334020 2.158113 1.095501 5.981430 3.508206 4.575544 5.917454 5.226841 3.777200 2.522938 2.488135 1.766370 1.772533 0.000000 4.212535 6.981232 2.939786 2.096894 4.218443 2.891393 4.898224 6.028572 6.280507 6.782854 1.091155 4.562639 4.268509 5.472377 6.846932 5.868651 6.889203 5.220244 6.487410 7.868817 6.658261 0.000000 3.288034 5.949660 2.943588 2.098895 4.298600 3.455811 3.676964 5.045189 5.617923 6.454743 1.092655 5.073788 3.067796 3.995969 5.792454 5.197039 6.186714 4.587385 6.242597 7.480767 6.568395 1.791675 0.000000 4.536569 6.118345 3.541512 2.038482 4.478242 4.150411 4.503779 5.609840 5.269930 6.018758 1.088443 4.772573 3.583386 5.008330 6.553517 5.613691 5.656324 4.177752 6.005016 7.077174 5.853355 1.787683 1.784765 0.000000 4.724183 5.133326 3.016825 2.760555 2.095465 3.833552 4.642943 4.597348 3.825584 3.350548 4.027534 1.090509 4.144478 5.701597 5.538796 3.827216 4.579483 3.247004 2.949810 4.352065 2.953863 4.331395 4.849225 4.200893 0.000000 4.937952 5.263382 3.526462 4.003987 2.042613 4.194641 5.013990 4.531245 4.296580 3.357181 5.393635 1.087571 4.884723 6.099803 5.234226 3.507508 5.200712 4.089949 2.525498 4.097866 3.240547 5.642833 6.056700 5.775005 1.788681 0.000000 4.769152 6.317530 2.862720 3.336465 2.104297 2.996887 5.325202 5.333867 5.332390 4.746854 4.486110 1.091565 5.076551 6.385568 6.080608 4.438787 6.212405 4.779374 4.026162 5.649946 4.503203 4.422636 5.265825 4.980787 1.793558 1.783543 0.000000 C6H15O3PS2 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 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0716,-1.8143,-.6769;-3.2161,-.7746,.1652;1.7857,.1172,-.2974;1.513,.461,1.2534;.7142,1.0813,-.994;3.2063,.2607,-.7258;-.6025,-1.7248,.1398;-1.681,-1.1519,-.7723;-2.735,.8412,.9142;-2.7722,2.0135,-.0592;2.366,-.0789,2.297;.7829,2.5276,-.8184;-.4813,-1.1485,1.0559;-.827,-2.7554,.4181;-1.9544,-1.8716,-1.5459;-1.3451,-.2415,-1.2659;-3.4436,.9917,1.7322;-1.7442,.7299,1.362;-2.0974,1.8596,-.9037;-3.7812,2.166,-.4513;-2.4621,2.9315,.452;3.3935,.2616,2.1595;2.3256,-1.1708,2.2938;1.9658,.3025,3.2347;.4771,2.7906,.1948;.0902,2.9467,-1.5446;1.7937,2.8874,-1.0194; 0.8685920 0.4100279 0.3529770 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= 389 389 389 389 389 MxSgAt= 27 MxSgA2= 27. 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= 378 RedAO= T EigKep= 2.72D-05 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 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= 390 390 390 390 390 MxSgAt= 27 MxSgA2= 27. 1 -8.63734864e-01 9.40684512e-01 1.68233575e+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 16 16 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002287311 0.008200524 0.008637024 -0.009877397 0.004997619 0.000329016 -0.008066337 0.001533230 0.001344988 -0.004045249 -0.005930649 -0.002751173 -0.003435388 0.001659116 0.003113219 0.012577225 -0.003063663 0.003339862 -0.002765203 0.002145991 -0.004484733 0.001753240 -0.001888206 0.005205126 0.002159664 -0.002138977 -0.005667401 0.001138645 -0.004129002 0.001110416 0.007798265 0.009017154 -0.006474668 0.001012097 -0.011756788 -0.005728674 0.001627991 -0.000981310 -0.000227195 0.000061665 0.001187373 0.000472344 -0.000734684 0.000748829 0.000646753 0.001060768 -0.000775678 -0.001167307 -0.001303582 0.000469033 -0.000655313 0.000924715 0.000695006 0.000605295 0.001337251 0.000171112 0.001309514 -0.002222437 -0.000340095 0.000502194 0.001018284 -0.001255923 -0.001856885 0.000939553 -0.001760019 0.001089141 -0.001356519 0.000640811 0.001435807 -0.001139412 -0.000747436 -0.001344742 -0.000884332 0.002266638 -0.001228745 -0.001477523 0.000000208 0.001449616 0.001611386 0.001035100 0.000996521 0.012577225 0.003755748 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1601.40909301811 -1601.40909343783 -0.000000419720 -1601.40909343926 -0.000000001429 -1601.40909344292 -0.000000003658 -1601.40909344299 -0.000000000069 -1601.40909344308 -0.000000000091 -1601.40909344308 0.000000000002 -1601.40909344 7 1.597777184441e+03 -6.118827438095e+03 1.754991531506e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415265785 LenY= 1415113244 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) PT29918.100S Wed Sep 4 18:52:19 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H 0.004541 0.129318 0.209959 -0.306608 -0.265374 -0.273195 -0.478043 -0.455195 -0.260479 -0.653273 -0.224463 -0.331792 0.237115 0.231133 0.225436 0.225910 0.197175 0.189381 0.151195 0.162535 0.156864 0.193811 0.185843 0.178686 0.185837 0.186828 0.196856 -0.00000 -88.86559 -88.83869 -77.19562 -19.16606 -19.16553 -19.10406 -10.22709 -10.22709 -10.21320 -10.19911 -10.19464 -10.15849 -7.95233 -7.92470 -6.67742 -5.91594 -5.91234 -5.90645 -5.88854 -5.88499 -5.87857 -4.83980 -4.83916 -4.83783 -1.09528 -1.04558 -0.98746 -0.82922 -0.79210 -0.74836 -0.72480 -0.70624 -0.67197 -0.62596 -0.57740 -0.57242 -0.52618 -0.50476 -0.49051 -0.47070 -0.46339 -0.45973 -0.44983 -0.44818 -0.43249 -0.41518 -0.41226 -0.38749 -0.38254 -0.37860 -0.37162 -0.36017 -0.35246 -0.34107 -0.33510 -0.32067 -0.31657 -0.31149 -0.30349 -0.26787 -0.22909 -0.01384 -0.00238 0.00567 0.01189 0.01656 0.02364 0.03100 0.03215 0.03740 0.04058 0.04544 0.05422 0.05850 0.06046 0.06485 0.07007 0.07072 0.07458 0.07760 0.08479 0.08892 0.09752 0.10189 0.10534 0.10649 0.10888 0.11136 0.11306 0.11692 0.12444 0.12726 0.13234 0.13443 0.13980 0.14509 0.14994 0.15258 0.16027 0.16910 0.17230 0.17601 0.18115 0.18227 0.18297 0.18908 0.20149 0.20286 0.21257 0.21630 0.21736 0.22710 0.22926 0.23400 0.23947 0.24682 0.25123 0.25702 0.26139 0.26974 0.27323 0.27825 0.28240 0.29809 0.29915 0.30271 0.30538 0.31040 0.32495 0.32706 0.33366 0.33803 0.34489 0.34715 0.35108 0.35366 0.35795 0.37033 0.37430 0.38557 0.38882 0.40220 0.41255 0.41585 0.42580 0.44160 0.45543 0.47526 0.47590 0.47994 0.49121 0.51245 0.52141 0.53563 0.53815 0.55455 0.55915 0.57286 0.58209 0.60777 0.61782 0.62924 0.63937 0.64105 0.65683 0.66104 0.66401 0.67837 0.67990 0.68516 0.70340 0.70806 0.71248 0.71877 0.72265 0.73904 0.74288 0.75345 0.77322 0.79333 0.80245 0.81861 0.82531 0.84690 0.85144 0.86134 0.88210 0.88635 0.89768 0.90362 0.93023 0.93626 0.94022 0.94480 0.97643 1.00726 1.00803 1.02454 1.03333 1.05291 1.05811 1.08451 1.08764 1.10233 1.11400 1.12558 1.14244 1.15488 1.17019 1.18667 1.19079 1.21680 1.23220 1.26232 1.27105 1.29083 1.30302 1.33795 1.36980 1.39632 1.41003 1.44423 1.46231 1.48180 1.49249 1.54338 1.55794 1.55998 1.56294 1.56897 1.57461 1.58142 1.59172 1.59265 1.61091 1.61806 1.62914 1.63141 1.63904 1.64834 1.65000 1.66703 1.67431 1.68716 1.69253 1.70285 1.71877 1.72637 1.73209 1.74258 1.75425 1.76493 1.77979 1.79128 1.79657 1.83304 1.85970 1.86726 1.88152 1.89365 1.90548 1.93475 1.95785 1.99660 2.00618 2.01727 2.03799 2.04355 2.05900 2.11255 2.11998 2.13014 2.13688 2.15378 2.17206 2.17984 2.18391 2.20780 2.27923 2.30667 2.32954 2.36250 2.43986 2.44760 2.47899 2.48361 2.49029 2.50166 2.50454 2.51555 2.53267 2.54519 2.56166 2.56727 2.57984 2.58654 2.60679 2.61945 2.62845 2.64039 2.64291 2.66596 2.68947 2.70152 2.73311 2.76731 2.77660 2.79038 2.79328 2.79949 2.82424 2.82801 2.85444 2.85942 2.87786 2.90961 2.95448 2.97894 3.00421 3.02528 3.06933 3.09285 3.09946 3.10374 3.12238 3.12947 3.18042 3.25121 3.30885 3.32319 3.42096 3.57295 3.73662 3.77324 3.78411 3.78516 3.79682 3.80871 3.81061 3.81878 3.83882 3.98937 4.02827 4.10514 4.17427 4.99986 5.03034 5.03888 5.08018 5.08607 5.14427 5.26072 5.44852 5.48832 7.25368 7.92735 7.96191 13.93908 13.96301 14.08133 17.33448 17.35755 17.44390 17.46181 17.47603 17.48679 23.83408 23.84886 23.88583 23.90775 23.91591 23.97155 49.88601 49.88960 49.92912 163.35708 189.10802 189.14255 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H 0.052407 0.144875 0.142212 -0.323591 -0.268471 -0.298066 -0.531790 -0.410556 -0.259837 -0.667557 -0.206441 -0.297390 0.242358 0.230983 0.222100 0.229257 0.196786 0.195512 0.146881 0.163531 0.158915 0.195655 0.188870 0.181493 0.189845 0.188187 0.193834 0.00000 -1.03307066e+00 9.46933329e-01 1.53613891e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6258 2.4069 3.9045 5.2851 -120.9961 -86.1146 -92.0366 -2.8577 10.8325 -1.1784 -21.2803 13.6011 7.6792 -2.8577 10.8325 -1.1784 -7.7419 25.8307 23.9629 4.3735 21.0275 42.1102 13.9115 6.0431 -7.6285 -10.5632 -3185.6414 -1092.3723 -586.4021 -83.0926 86.9237 45.1947 -20.3628 52.5799 -3.0218 -665.8605 -543.9158 -294.6864 21.4880 7.2323 -3.3954 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1601.4090934 3.442E-9 5.234E-6 -15.1203465,10.8192172,4.3011294,2.4654761,-8.6112598,0.636577 C01 [X(C6H15O3P1S2)] -0.8243177 -0.341544 -1.8781609 -0.000006362 -0.000003642 -0.000001937 0.000002231 0.000000414 -0.000006100 -0.000010091 0.000011360 0.000022050 0.000004222 0.000002448 -0.000013318 -0.000004814 -0.000004794 0.000002976 0.000009564 0.000000343 0.000009161 -0.000001129 0.000006767 -0.000002604 -0.000005358 -0.000004124 -0.000002858 0.000004000 0.000001703 -0.000011621 0.000000322 -0.000007549 -0.000002414 0.000000070 0.000006197 -0.000001129 0.000001049 -0.000000695 0.000006323 -0.000003404 -0.000003334 -0.000000154 -0.000005085 -0.000002690 -0.000003084 -0.000006234 -0.000000348 -0.000006536 -0.000001549 0.000000059 -0.000004107 0.000002710 -0.000004793 -0.000003156 0.000000303 -0.000004898 0.000000256 -0.000000049 0.000000901 -0.000002591 0.000004204 -0.000001809 -0.000006398 0.000005473 0.000000630 -0.000002157 0.000001231 0.000002829 0.000007619 0.000001007 0.000000139 0.000005136 0.000002732 -0.000000405 0.000005780 0.000005610 -0.000000188 0.000003619 -0.000001102 0.000002036 0.000002007 0.000000447 0.000003443 0.000005237 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7836,1.4465,1.4437;-3.2844,.41,-.1537;1.7633,-.082,.4003;1.6131,.2072,-1.1782;.7958,-1.3487,.5495;3.1682,-.2424,.8723;-.8229,1.5272,.5002;-1.8591,.5277,1.0007;-2.5592,-.7054,-1.4319;-2.4884,-2.1689,-1.0122;2.4367,1.2073,-1.8337;1.0628,-2.5843,-.1779;-.583,1.3876,-.5529;-1.1675,2.5536,.6333;-2.2618,.84,1.9658;-1.4304,-.4656,1.1227;-3.2017,-.5819,-2.307;-1.5713,-.3224,-1.7002;-1.8812,-2.3034,-.1147;-3.4862,-2.5685,-.8127;-2.036,-2.7641,-1.8129;3.4923,.9461,-1.7435;2.2528,2.1938,-1.4014;2.1358,1.2007,-2.8797;.8433,-2.4432,-1.2368;.3972,-3.3297,.2513;2.1013,-2.8905,-.0391; Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization Demeton-S-methyl CONF135 octanol EM64L-G16RevC.01 75 C1[X(C6H15O3PS2)] 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 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7836,1.4465,1.4437;-3.2844,.41,-.1537;1.7632,-.082,.4003;1.6131,.2072,-1.1782;.7958,-1.3487,.5495;3.1682,-.2424,.8723;-.8229,1.5272,.5002;-1.8591,.5277,1.0007;-2.5592,-.7054,-1.4319;-2.4884,-2.1689,-1.0122;2.4367,1.2073,-1.8337;1.0628,-2.5843,-.1779;-.583,1.3876,-.5529;-1.1675,2.5536,.6333;-2.2618,.84,1.9658;-1.4304,-.4656,1.1227;-3.2017,-.5819,-2.307;-1.5713,-.3224,-1.7002;-1.8812,-2.3034,-.1147;-3.4862,-2.5685,-.8127;-2.036,-2.7641,-1.8129;3.4923,.9461,-1.7435;2.2528,2.1938,-1.4014;2.1358,1.2007,-2.8797;.8433,-2.4432,-1.2368;.3972,-3.3297,.2513;2.1013,-2.8905,-.0391; Optimization Demeton-S-methyl CONF135 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 32 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 1 2 2 3 3 3 4 5 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 7 8 9 4 5 6 11 12 8 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 2.094 1.8648 1.8379 1.8448 1.6117 1.6009 1.4907 1.452 1.4585 1.5243 1.089 1.0909 1.0914 1.0887 1.5242 1.0926 1.093 1.0919 1.0932 1.0955 1.0912 1.0927 1.0884 1.0905 1.0876 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 8 1 1 1 4 4 5 3 3 1 1 1 8 8 13 2 2 2 7 7 15 2 2 2 10 10 17 9 9 9 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 1 2 3 3 3 3 3 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 9 4 5 6 5 6 6 11 12 8 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 100.5153 99.7352 108.2644 104.382 111.2035 100.1953 114.6597 117.056 120.8579 120.8782 113.0244 107.091 104.5421 112.5376 111.2325 107.9523 111.2768 106.7174 108.4974 110.7054 111.5523 107.9031 114.0786 104.7996 108.2721 110.8772 111.2303 107.1703 111.7425 111.0288 109.8537 108.2156 107.7057 108.1652 110.2784 110.3479 105.8364 110.2568 110.2074 109.8273 109.7418 105.7698 110.3883 110.414 110.5612 109.8624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 3 3 3 9 9 9 8 8 8 1 5 6 1 4 6 3 3 3 3 3 3 1 1 1 13 13 13 14 14 14 2 2 2 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 3 3 7 7 7 8 8 8 9 9 9 4 4 4 5 5 5 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 5 6 8 13 14 7 15 16 10 17 18 11 11 11 12 12 12 22 23 24 25 26 27 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 21 46.6664 -59.4179 173.4862 85.6683 -38.8296 -153.2164 79.9879 -159.1396 -43.1035 76.0803 -162.4674 -48.3385 77.7362 -173.2914 -47.0562 172.9624 60.9474 -63.6546 60.8838 -61.1689 -179.9346 -72.3669 168.5274 49.7371 -168.757 72.7404 -47.4334 -47.2844 -165.787 74.0392 73.9972 -44.5054 -164.6792 -59.7291 61.1925 -179.2087 -177.7558 -56.8342 62.7646 63.092 -175.9864 -56.3876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00161 0.00216 0.00283 0.00301 0.00318 0.00499 0.00788 0.00959 0.01241 0.01521 0.03972 0.04238 0.04371 0.04458 0.04531 0.04684 0.05044 0.06627 0.08360 0.08376 0.08401 0.08416 0.08886 0.09068 0.09209 0.10456 0.10917 0.11220 0.11582 0.11974 0.12180 0.12345 0.12549 0.13887 0.14110 0.14337 0.14519 0.15225 0.16084 0.16402 0.16473 0.17146 0.17658 0.18567 0.18639 0.18751 0.18900 0.19805 0.21499 0.22340 0.22874 0.29641 0.30001 0.30035 0.31894 0.32784 0.32966 0.33348 0.33621 0.33726 0.33853 0.33889 0.33965 0.34117 0.34204 0.34378 0.34489 0.34627 0.34746 0.34994 0.35433 0.36059 0.37421 0.58049 0.72455 Angle between quadratic step and forces= 76.12 degrees. 1 2 0.00074497 0.00000020 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 3.95704 3.52405 3.47315 3.48626 3.04572 3.02520 2.81709 2.74379 2.75619 2.88043 2.05797 2.06144 2.06246 2.05734 2.88031 2.06479 2.06541 2.06347 2.06581 2.07020 2.06198 2.06482 2.05686 2.06076 2.05521 2.06276 1.75432 1.74071 1.88957 1.82181 1.94087 1.74874 2.00119 2.04301 2.10937 2.10972 1.97265 1.86909 1.82460 1.96415 1.94137 1.88412 1.94215 1.86257 1.89364 1.93217 1.94696 1.88326 1.99105 1.82910 1.88970 1.93517 1.94133 1.87047 1.95027 1.93782 1.91731 1.88872 1.87982 1.88784 1.92472 1.92593 1.84719 1.92434 1.92348 1.91685 1.91536 1.84603 1.92664 1.92709 1.92966 1.91746 0.81448 -1.03704 3.02791 1.49519 -0.67770 -2.67413 1.39605 -2.77751 -0.75230 1.32785 -2.83559 -0.84367 1.35675 -3.02450 -0.82129 3.01876 1.06373 -1.11098 1.06262 -1.06760 -3.14045 -1.26304 2.94136 0.86808 -2.94537 1.26956 -0.82787 -0.82527 -2.89353 1.29223 1.29150 -0.77676 -2.87419 -1.04247 1.06801 -3.12778 -3.10242 -0.99194 1.09545 1.10116 -3.07154 -0.98415 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00006 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00001 0.00001 -0.00002 0.00004 0.00005 0.00002 0.00000 -0.00000 -0.00005 0.00000 0.00003 -0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00004 -0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00030 -0.00027 -0.00027 -0.00015 -0.00011 -0.00014 0.00004 0.00004 0.00006 -0.00021 -0.00022 -0.00018 -0.00050 -0.00053 -0.00055 0.00040 0.00043 0.00044 0.00053 0.00055 0.00054 0.00077 0.00078 0.00076 -0.00005 -0.00004 -0.00006 -0.00007 -0.00006 -0.00008 -0.00006 -0.00005 -0.00007 0.00015 0.00016 0.00018 0.00017 0.00018 0.00020 0.00014 0.00015 0.00017 -0.00002 -0.00000 -0.00001 0.00000 0.00006 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00001 0.00001 -0.00002 0.00004 0.00005 0.00002 0.00000 -0.00000 -0.00005 0.00000 0.00003 -0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00004 -0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00030 -0.00027 -0.00027 -0.00015 -0.00011 -0.00014 0.00004 0.00004 0.00006 -0.00021 -0.00022 -0.00018 -0.00050 -0.00053 -0.00055 0.00040 0.00043 0.00044 0.00053 0.00055 0.00054 0.00077 0.00078 0.00076 -0.00005 -0.00004 -0.00006 -0.00007 -0.00006 -0.00008 -0.00006 -0.00005 -0.00007 0.00015 0.00016 0.00018 0.00017 0.00018 0.00020 0.00014 0.00015 0.00017 3.95702 3.52404 3.47315 3.48626 3.04578 3.02522 2.81711 2.74379 2.75618 2.88043 2.05797 2.06143 2.06245 2.05734 2.88031 2.06479 2.06540 2.06346 2.06580 2.07019 2.06199 2.06482 2.05686 2.06077 2.05521 2.06275 1.75434 1.74071 1.88955 1.82180 1.94091 1.74872 2.00120 2.04300 2.10941 2.10977 1.97267 1.86909 1.82460 1.96410 1.94137 1.88416 1.94213 1.86257 1.89365 1.93218 1.94694 1.88328 1.99105 1.82909 1.88971 1.93517 1.94130 1.87052 1.95026 1.93783 1.91728 1.88873 1.87982 1.88786 1.92471 1.92594 1.84718 1.92433 1.92350 1.91686 1.91538 1.84602 1.92661 1.92707 1.92965 1.91750 0.81419 -1.03731 3.02764 1.49504 -0.67781 -2.67427 1.39609 -2.77748 -0.75224 1.32764 -2.83581 -0.84385 1.35625 -3.02503 -0.82184 3.01916 1.06416 -1.11054 1.06316 -1.06704 -3.13991 -1.26227 2.94214 0.86884 -2.94542 1.26952 -0.82793 -0.82534 -2.89359 1.29215 1.29143 -0.77682 -2.87426 -1.04232 1.06818 -3.12760 -3.10226 -0.99177 1.09564 1.10130 -3.07139 -0.98398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.003213 0.000745 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.678817e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 390 A 378 A 378 594 390 61 61 1164.6779229284 27 27 27 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 -0.0293241787 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.491601 0.000000 2.093976 5.101689 0.000000 3.016260 5.007523 1.611728 0.000000 2.934753 4.498324 1.600868 2.464516 0.000000 2.977426 6.566063 1.490739 2.612449 2.637444 0.000000 1.864846 2.781087 3.047569 3.239291 3.300489 4.381625 0.000000 2.832765 1.837914 3.722088 4.111754 3.282208 5.087551 1.524258 0.000000 4.906490 1.844847 4.735900 4.278429 3.949125 6.190789 3.425153 2.815684 0.000000 5.459732 2.832151 4.942356 4.742993 3.727950 6.265723 4.326920 3.423364 1.524193 0.000000 3.678465 6.015676 2.665785 1.451952 3.860754 3.155816 4.021723 5.191348 5.364564 6.027480 0.000000 4.353751 5.278608 2.662075 3.015998 1.458515 3.319651 4.573843 4.428456 4.268642 3.671421 4.359552 0.000000 2.420197 2.900434 2.927966 2.570363 3.256305 4.331181 1.089033 2.186745 3.009729 4.060841 3.285018 4.315686 0.000000 2.385211 3.113770 3.948419 4.064279 4.369133 5.164582 1.090867 2.172027 4.101524 5.172475 4.570439 5.659539 1.763043 0.000000 3.148848 2.392301 4.416172 5.029927 4.018157 5.643801 2.165845 1.091405 3.744485 4.239547 6.053727 5.232117 3.076109 2.430932 0.000000 2.943004 2.415125 3.296763 3.874208 2.462588 4.610803 2.174357 1.088697 2.803066 2.928831 5.147172 3.520861 2.638191 3.069886 1.762655 0.000000 5.836463 2.372157 5.677099 5.007854 4.972647 7.127242 4.241076 3.738266 1.092641 2.168873 5.934321 5.169905 3.716609 4.755450 4.600247 3.861772 0.000000 4.307982 2.421244 3.948307 3.270069 3.423127 5.393213 2.970292 2.846158 1.092969 2.173533 4.292066 3.791056 2.284105 3.725528 3.907434 2.830017 1.758847 0.000000 4.857115 3.055005 4.299028 4.432175 2.918681 5.542321 4.021389 3.043001 2.179116 1.091939 5.824438 2.957954 3.937131 4.965834 3.788804 2.260921 3.084433 2.556274 0.000000 6.280341 3.057142 5.933859 5.817303 4.656065 7.247769 5.058774 3.939803 2.171176 1.093180 7.097877 4.593065 4.913940 5.805418 4.564791 3.520480 2.502115 3.082141 1.770212 0.000000 6.023682 3.792903 5.150337 4.748428 3.950098 6.375894 5.023653 4.334020 2.158113 1.095501 5.981430 3.508206 4.575544 5.917454 5.226841 3.777200 2.522938 2.488135 1.766370 1.772533 0.000000 4.212535 6.981232 2.939786 2.096894 4.218443 2.891393 4.898224 6.028572 6.280507 6.782854 1.091155 4.562639 4.268509 5.472377 6.846932 5.868651 6.889203 5.220244 6.487410 7.868817 6.658261 0.000000 3.288034 5.949660 2.943588 2.098895 4.298600 3.455811 3.676964 5.045189 5.617923 6.454743 1.092655 5.073788 3.067796 3.995969 5.792454 5.197039 6.186714 4.587385 6.242597 7.480767 6.568395 1.791675 0.000000 4.536569 6.118345 3.541512 2.038482 4.478242 4.150411 4.503779 5.609840 5.269930 6.018758 1.088443 4.772573 3.583386 5.008330 6.553517 5.613691 5.656324 4.177752 6.005016 7.077174 5.853355 1.787683 1.784765 0.000000 4.724183 5.133326 3.016825 2.760555 2.095465 3.833552 4.642943 4.597348 3.825584 3.350548 4.027534 1.090509 4.144478 5.701597 5.538796 3.827216 4.579483 3.247004 2.949810 4.352065 2.953863 4.331395 4.849225 4.200893 0.000000 4.937952 5.263382 3.526462 4.003987 2.042613 4.194641 5.013990 4.531245 4.296580 3.357181 5.393635 1.087571 4.884723 6.099803 5.234226 3.507508 5.200712 4.089949 2.525498 4.097866 3.240547 5.642833 6.056700 5.775005 1.788681 0.000000 4.769152 6.317530 2.862720 3.336465 2.104297 2.996887 5.325202 5.333867 5.332390 4.746854 4.486110 1.091565 5.076551 6.385568 6.080608 4.438787 6.212405 4.779374 4.026162 5.649946 4.503203 4.422636 5.265825 4.980787 1.793558 1.783543 0.000000 C6H15O3PS2 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 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0716,-1.8143,-.6769;-3.2161,-.7746,.1652;1.7857,.1172,-.2974;1.513,.461,1.2534;.7142,1.0813,-.994;3.2063,.2607,-.7258;-.6025,-1.7248,.1398;-1.681,-1.1519,-.7723;-2.735,.8412,.9142;-2.7722,2.0135,-.0592;2.366,-.0789,2.297;.7829,2.5276,-.8184;-.4813,-1.1485,1.0559;-.827,-2.7554,.4181;-1.9544,-1.8716,-1.5459;-1.3451,-.2415,-1.2659;-3.4436,.9917,1.7322;-1.7442,.7299,1.362;-2.0974,1.8596,-.9037;-3.7812,2.166,-.4513;-2.4621,2.9315,.452;3.3935,.2616,2.1595;2.3256,-1.1708,2.2938;1.9658,.3025,3.2347;.4771,2.7906,.1948;.0902,2.9467,-1.5446;1.7937,2.8874,-1.0194; 0.8685920 0.4100279 0.3529770 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= 378 RedAO= T EigKep= 2.72D-05 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 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= 390 390 390 390 390 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1601.40909344300 -1601.40909344 1 1.597777184256e+03 -6.118827445135e+03 1.754991538731e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415265785 LenY= 1415113244 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8341 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= 880000000 NMat= 81 IRICut= 202 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.30D-14 1.19D-09 XBig12= 1.29D+02 2.46D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.30D-14 1.19D-09 XBig12= 1.90D+01 6.36D-01. 81 vectors produced by pass 2 Test12= 2.30D-14 1.19D-09 XBig12= 2.45D-01 4.59D-02. 81 vectors produced by pass 3 Test12= 2.30D-14 1.19D-09 XBig12= 1.03D-03 2.61D-03. 81 vectors produced by pass 4 Test12= 2.30D-14 1.19D-09 XBig12= 4.14D-06 1.85D-04. 66 vectors produced by pass 5 Test12= 2.30D-14 1.19D-09 XBig12= 7.29D-09 8.95D-06. 11 vectors produced by pass 6 Test12= 2.30D-14 1.19D-09 XBig12= 9.62D-12 3.43D-07. 3 vectors produced by pass 7 Test12= 2.30D-14 1.19D-09 XBig12= 1.26D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 485 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.565 1.847 197.538 -5.406 4.442 170.456 224.715 4.197 213.518 -10.238 9.416 189.226 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15046.600S Wed Sep 4 19:24:23 2024 -88.86559 -88.83869 -77.19562 -19.16606 -19.16553 -19.10406 -10.22709 -10.22709 -10.21320 -10.19911 -10.19464 -10.15849 -7.95233 -7.92470 -6.67742 -5.91594 -5.91234 -5.90645 -5.88854 -5.88499 -5.87857 -4.83980 -4.83916 -4.83783 -1.09528 -1.04558 -0.98746 -0.82922 -0.79210 -0.74836 -0.72480 -0.70624 -0.67197 -0.62596 -0.57740 -0.57242 -0.52618 -0.50476 -0.49051 -0.47070 -0.46339 -0.45973 -0.44983 -0.44818 -0.43249 -0.41518 -0.41226 -0.38749 -0.38254 -0.37860 -0.37162 -0.36017 -0.35246 -0.34107 -0.33510 -0.32067 -0.31657 -0.31149 -0.30349 -0.26787 -0.22909 -0.01384 -0.00238 0.00567 0.01189 0.01656 0.02364 0.03100 0.03215 0.03740 0.04058 0.04544 0.05422 0.05850 0.06046 0.06485 0.07007 0.07072 0.07458 0.07760 0.08479 0.08892 0.09752 0.10189 0.10534 0.10649 0.10888 0.11136 0.11306 0.11692 0.12444 0.12726 0.13234 0.13443 0.13980 0.14509 0.14994 0.15258 0.16027 0.16910 0.17230 0.17601 0.18115 0.18227 0.18297 0.18908 0.20149 0.20286 0.21257 0.21630 0.21736 0.22710 0.22926 0.23400 0.23947 0.24682 0.25123 0.25702 0.26139 0.26974 0.27323 0.27825 0.28240 0.29809 0.29915 0.30271 0.30538 0.31040 0.32495 0.32706 0.33366 0.33803 0.34489 0.34715 0.35108 0.35366 0.35795 0.37033 0.37430 0.38557 0.38882 0.40220 0.41255 0.41585 0.42580 0.44160 0.45543 0.47526 0.47590 0.47994 0.49121 0.51245 0.52141 0.53563 0.53815 0.55455 0.55915 0.57286 0.58209 0.60777 0.61782 0.62924 0.63937 0.64105 0.65683 0.66104 0.66401 0.67837 0.67990 0.68516 0.70340 0.70806 0.71248 0.71877 0.72265 0.73904 0.74288 0.75345 0.77322 0.79333 0.80245 0.81861 0.82531 0.84690 0.85144 0.86134 0.88210 0.88635 0.89768 0.90362 0.93023 0.93626 0.94022 0.94480 0.97643 1.00726 1.00803 1.02454 1.03333 1.05291 1.05811 1.08451 1.08764 1.10233 1.11400 1.12558 1.14244 1.15488 1.17019 1.18667 1.19079 1.21680 1.23220 1.26232 1.27105 1.29083 1.30302 1.33795 1.36980 1.39632 1.41003 1.44423 1.46231 1.48180 1.49249 1.54338 1.55794 1.55998 1.56294 1.56897 1.57461 1.58142 1.59172 1.59265 1.61091 1.61806 1.62914 1.63141 1.63904 1.64834 1.65000 1.66703 1.67431 1.68716 1.69253 1.70285 1.71877 1.72637 1.73209 1.74258 1.75425 1.76493 1.77979 1.79128 1.79657 1.83304 1.85970 1.86726 1.88152 1.89365 1.90548 1.93475 1.95785 1.99660 2.00618 2.01727 2.03799 2.04355 2.05900 2.11255 2.11998 2.13014 2.13688 2.15378 2.17206 2.17984 2.18391 2.20780 2.27923 2.30667 2.32954 2.36250 2.43986 2.44760 2.47899 2.48361 2.49029 2.50166 2.50454 2.51555 2.53267 2.54519 2.56166 2.56727 2.57984 2.58654 2.60679 2.61945 2.62845 2.64039 2.64291 2.66596 2.68947 2.70152 2.73311 2.76731 2.77660 2.79038 2.79328 2.79949 2.82424 2.82801 2.85444 2.85942 2.87786 2.90961 2.95448 2.97894 3.00421 3.02528 3.06933 3.09285 3.09946 3.10374 3.12238 3.12947 3.18042 3.25121 3.30885 3.32319 3.42096 3.57295 3.73662 3.77324 3.78411 3.78516 3.79682 3.80871 3.81061 3.81878 3.83882 3.98937 4.02827 4.10514 4.17427 4.99986 5.03034 5.03888 5.08018 5.08607 5.14427 5.26072 5.44852 5.48832 7.25368 7.92735 7.96191 13.93908 13.96301 14.08133 17.33448 17.35755 17.44390 17.46181 17.47603 17.48679 23.83408 23.84886 23.88583 23.90775 23.91591 23.97155 49.88601 49.88960 49.92912 163.35708 189.10802 189.14255 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H 0.052407 0.144875 0.142212 -0.323591 -0.268471 -0.298066 -0.531790 -0.410556 -0.259837 -0.667557 -0.206441 -0.297390 0.242358 0.230983 0.222100 0.229257 0.196786 0.195512 0.146881 0.163531 0.158915 0.195655 0.188870 0.181493 0.189845 0.188187 0.193834 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S P O O O C C C C C C 0.052407 0.144875 0.142212 -0.323591 -0.268471 -0.298066 -0.058449 0.040801 0.132461 -0.198231 0.359576 0.274476 0.00000 -1.03306993e+00 9.46933717e-01 1.53613916e+00 2.10565213e+02 1.84743740e+00 1.97537511e+02 -5.40609563e+00 4.44205048e+00 1.70456153e+02 -8.5854 -0.0021 -0.0020 -0.0009 7.3066 12.3643 19.7187 37.4743 62.8972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0688 36.9380 62.8476 73.6872 80.9022 96.9189 111.3303 136.1509 150.3366 158.3465 187.9613 191.8146 229.2605 241.5985 247.3886 293.9346 302.7138 347.7528 364.7355 378.0886 401.2728 458.1040 570.5928 633.1590 655.2755 706.2950 739.4447 759.3810 784.1480 787.1437 961.8020 980.9354 998.7762 1030.2657 1032.4452 1067.0690 1076.7242 1166.9202 1169.2771 1173.3087 1187.0408 1190.7119 1205.9487 1258.3330 1279.3498 1311.2278 1316.8820 1332.3855 1413.1414 1456.2489 1468.0750 1469.5339 1472.1267 1474.0002 1480.0749 1481.3289 1483.3820 1484.2923 1486.5850 1490.5020 3022.5803 3042.4185 3049.1976 3050.5916 3077.0131 3081.5371 3083.5325 3090.1260 3112.0508 3123.3866 3128.5222 3133.7283 3146.1158 3153.0885 3162.1231 4.0583 3.9646 2.7196 3.4021 3.1651 2.1925 1.3934 1.7463 1.4471 3.1549 3.1995 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1.129424 6 0.267696e+01 0.427642 0.984681 7 0.240591e+01 0.381279 0.877927 8 0.207638e+01 0.317308 0.730628 9 0.193834e+01 0.287429 0.661830 10 0.187174e+01 0.272246 0.626871 11 0.167706e+01 0.224547 0.517040 12 0.165639e+01 0.219164 0.504644 13 0.149425e+01 0.174423 0.401624 14 0.145275e+01 0.162190 0.373456 15 0.143485e+01 0.156806 0.361059 16 0.131942e+01 0.120384 0.277194 17 0.130217e+01 0.114667 0.264031 18 0.122959e+01 0.089760 0.206680 19 0.120777e+01 0.081984 0.188776 20 0.119231e+01 0.076390 0.175893 21 0.116852e+01 0.067638 0.155742 22 0.112313e+01 0.050428 0.116116 23 0.106804e+01 0.028587 0.065824 0.100000e+01 0.000000 0.000000 0.137120e+09 8.137102 18.736371 0.244782e+07 6.388780 14.710710 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6258 2.4069 3.9045 5.2851 -120.9961 -86.1146 -92.0366 -2.8577 10.8325 -1.1784 -21.2803 13.6011 7.6792 -2.8577 10.8325 -1.1784 -7.7418 25.8307 23.9629 4.3735 21.0275 42.1102 13.9115 6.0431 -7.6285 -10.5632 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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) 0 1-A -1601.4090934 1.523E-9 5.23E-6 0.2165656 0.233417 -1601.1756765 -1601.1747323 -1601.2389576 -15.1203453,10.8192157,4.3011296,2.4654762,-8.6112573,0.636578 C01 [X(C6H15O3P1S2)] -0.8243169 -0.3415442 -1.8781612 -0.8530658 0.1172781 0.0736675 0.2707394 -0.4466887 -0.1105449 0.1034682 -0.0645264 -0.3055611 -0.309187 -0.0964917 -0.0094779 -0.1824402 -0.3464617 -0.0222851 -0.0396055 -0.0802411 -0.2322976 3.035055 -0.0049226 0.1517687 -0.5959883 3.0321993 0.184035 -0.544747 -0.1305648 2.6728078 -0.9618216 -0.197271 0.1971669 -0.1709452 -1.1216899 0.3696097 0.5476283 0.4355813 -1.8235977 -0.9768608 -0.3679931 -0.0201886 -0.1045872 -2.1972191 -0.3092264 0.1015484 -0.3796633 -0.805389 -1.7684766 0.1817042 -0.2527078 0.3201194 -1.020673 0.0202514 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0.000003620 -0.000001105 0.000002036 0.000002010 0.000000447 0.000003445 0.000005239 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7836,1.4465,1.4437;-3.2844,.41,-.1537;1.7633,-.082,.4003;1.6131,.2072,-1.1782;.7958,-1.3487,.5495;3.1682,-.2424,.8723;-.8229,1.5272,.5002;-1.8591,.5277,1.0007;-2.5592,-.7054,-1.4319;-2.4884,-2.1689,-1.0122;2.4367,1.2073,-1.8337;1.0628,-2.5843,-.1779;-.583,1.3876,-.5529;-1.1675,2.5536,.6333;-2.2618,.84,1.9658;-1.4304,-.4656,1.1227;-3.2017,-.5819,-2.307;-1.5713,-.3224,-1.7002;-1.8812,-2.3034,-.1147;-3.4862,-2.5685,-.8127;-2.036,-2.7641,-1.8129;3.4923,.9461,-1.7435;2.2528,2.1938,-1.4014;2.1358,1.2007,-2.8797;.8433,-2.4432,-1.2368;.3972,-3.3297,.2513;2.1013,-2.8905,-.0391; Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H15O3PS2)] 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 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7836,1.4465,1.4437;-3.2844,.41,-.1537;1.7632,-.082,.4003;1.6131,.2072,-1.1782;.7958,-1.3487,.5495;3.1682,-.2424,.8723;-.8229,1.5272,.5002;-1.8591,.5277,1.0007;-2.5592,-.7054,-1.4319;-2.4884,-2.1689,-1.0122;2.4367,1.2073,-1.8337;1.0628,-2.5843,-.1779;-.583,1.3876,-.5529;-1.1675,2.5536,.6333;-2.2618,.84,1.9658;-1.4304,-.4656,1.1227;-3.2017,-.5819,-2.307;-1.5713,-.3224,-1.7002;-1.8812,-2.3034,-.1147;-3.4862,-2.5685,-.8127;-2.036,-2.7641,-1.8129;3.4923,.9461,-1.7435;2.2528,2.1938,-1.4014;2.1358,1.2007,-2.8797;.8433,-2.4432,-1.2368;.3972,-3.3297,.2513;2.1013,-2.8905,-.0391; 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 Demeton-S-methyl CONF135 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 32 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 390 A 378 A 378 594 390 61 61 1164.6779229284 27 27 27 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 -0.0293241787 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.491601 0.000000 2.093976 5.101689 0.000000 3.016260 5.007523 1.611728 0.000000 2.934753 4.498324 1.600868 2.464516 0.000000 2.977426 6.566063 1.490739 2.612449 2.637444 0.000000 1.864846 2.781087 3.047569 3.239291 3.300489 4.381625 0.000000 2.832765 1.837914 3.722088 4.111754 3.282208 5.087551 1.524258 0.000000 4.906490 1.844847 4.735900 4.278429 3.949125 6.190789 3.425153 2.815684 0.000000 5.459732 2.832151 4.942356 4.742993 3.727950 6.265723 4.326920 3.423364 1.524193 0.000000 3.678465 6.015676 2.665785 1.451952 3.860754 3.155816 4.021723 5.191348 5.364564 6.027480 0.000000 4.353751 5.278608 2.662075 3.015998 1.458515 3.319651 4.573843 4.428456 4.268642 3.671421 4.359552 0.000000 2.420197 2.900434 2.927966 2.570363 3.256305 4.331181 1.089033 2.186745 3.009729 4.060841 3.285018 4.315686 0.000000 2.385211 3.113770 3.948419 4.064279 4.369133 5.164582 1.090867 2.172027 4.101524 5.172475 4.570439 5.659539 1.763043 0.000000 3.148848 2.392301 4.416172 5.029927 4.018157 5.643801 2.165845 1.091405 3.744485 4.239547 6.053727 5.232117 3.076109 2.430932 0.000000 2.943004 2.415125 3.296763 3.874208 2.462588 4.610803 2.174357 1.088697 2.803066 2.928831 5.147172 3.520861 2.638191 3.069886 1.762655 0.000000 5.836463 2.372157 5.677099 5.007854 4.972647 7.127242 4.241076 3.738266 1.092641 2.168873 5.934321 5.169905 3.716609 4.755450 4.600247 3.861772 0.000000 4.307982 2.421244 3.948307 3.270069 3.423127 5.393213 2.970292 2.846158 1.092969 2.173533 4.292066 3.791056 2.284105 3.725528 3.907434 2.830017 1.758847 0.000000 4.857115 3.055005 4.299028 4.432175 2.918681 5.542321 4.021389 3.043001 2.179116 1.091939 5.824438 2.957954 3.937131 4.965834 3.788804 2.260921 3.084433 2.556274 0.000000 6.280341 3.057142 5.933859 5.817303 4.656065 7.247769 5.058774 3.939803 2.171176 1.093180 7.097877 4.593065 4.913940 5.805418 4.564791 3.520480 2.502115 3.082141 1.770212 0.000000 6.023682 3.792903 5.150337 4.748428 3.950098 6.375894 5.023653 4.334020 2.158113 1.095501 5.981430 3.508206 4.575544 5.917454 5.226841 3.777200 2.522938 2.488135 1.766370 1.772533 0.000000 4.212535 6.981232 2.939786 2.096894 4.218443 2.891393 4.898224 6.028572 6.280507 6.782854 1.091155 4.562639 4.268509 5.472377 6.846932 5.868651 6.889203 5.220244 6.487410 7.868817 6.658261 0.000000 3.288034 5.949660 2.943588 2.098895 4.298600 3.455811 3.676964 5.045189 5.617923 6.454743 1.092655 5.073788 3.067796 3.995969 5.792454 5.197039 6.186714 4.587385 6.242597 7.480767 6.568395 1.791675 0.000000 4.536569 6.118345 3.541512 2.038482 4.478242 4.150411 4.503779 5.609840 5.269930 6.018758 1.088443 4.772573 3.583386 5.008330 6.553517 5.613691 5.656324 4.177752 6.005016 7.077174 5.853355 1.787683 1.784765 0.000000 4.724183 5.133326 3.016825 2.760555 2.095465 3.833552 4.642943 4.597348 3.825584 3.350548 4.027534 1.090509 4.144478 5.701597 5.538796 3.827216 4.579483 3.247004 2.949810 4.352065 2.953863 4.331395 4.849225 4.200893 0.000000 4.937952 5.263382 3.526462 4.003987 2.042613 4.194641 5.013990 4.531245 4.296580 3.357181 5.393635 1.087571 4.884723 6.099803 5.234226 3.507508 5.200712 4.089949 2.525498 4.097866 3.240547 5.642833 6.056700 5.775005 1.788681 0.000000 4.769152 6.317530 2.862720 3.336465 2.104297 2.996887 5.325202 5.333867 5.332390 4.746854 4.486110 1.091565 5.076551 6.385568 6.080608 4.438787 6.212405 4.779374 4.026162 5.649946 4.503203 4.422636 5.265825 4.980787 1.793558 1.783543 0.000000 C6H15O3PS2 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 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0716,-1.8143,-.6769;-3.2161,-.7746,.1652;1.7857,.1172,-.2974;1.513,.461,1.2534;.7142,1.0813,-.994;3.2063,.2607,-.7258;-.6025,-1.7248,.1398;-1.681,-1.1519,-.7723;-2.735,.8412,.9142;-2.7722,2.0135,-.0592;2.366,-.0789,2.297;.7829,2.5276,-.8184;-.4813,-1.1485,1.0559;-.827,-2.7554,.4181;-1.9544,-1.8716,-1.5459;-1.3451,-.2415,-1.2659;-3.4436,.9917,1.7322;-1.7442,.7299,1.362;-2.0974,1.8596,-.9037;-3.7812,2.166,-.4513;-2.4621,2.9315,.452;3.3935,.2616,2.1595;2.3256,-1.1708,2.2938;1.9658,.3025,3.2347;.4771,2.7906,.1948;.0902,2.9467,-1.5446;1.7937,2.8874,-1.0194; 0.8685920 0.4100279 0.3529770 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= 378 RedAO= T EigKep= 2.72D-05 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 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= 389 389 389 389 389 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1601.40909344304 -1601.40909344 1 1.597777184736e+03 -6.118827445783e+03 1.754991538900e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415265785 LenY= 1415113244 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. PT205.200S Wed Sep 4 19:24:49 2024 -88.86559 -88.83869 -77.19562 -19.16606 -19.16553 -19.10406 -10.22709 -10.22709 -10.21320 -10.19911 -10.19464 -10.15849 -7.95233 -7.92470 -6.67742 -5.91594 -5.91234 -5.90645 -5.88854 -5.88499 -5.87857 -4.83980 -4.83916 -4.83783 -1.09528 -1.04558 -0.98746 -0.82922 -0.79210 -0.74836 -0.72480 -0.70624 -0.67197 -0.62596 -0.57740 -0.57242 -0.52618 -0.50476 -0.49051 -0.47070 -0.46339 -0.45973 -0.44983 -0.44818 -0.43249 -0.41518 -0.41226 -0.38749 -0.38254 -0.37860 -0.37162 -0.36017 -0.35246 -0.34107 -0.33510 -0.32067 -0.31657 -0.31149 -0.30349 -0.26787 -0.22909 -0.01384 -0.00238 0.00567 0.01189 0.01656 0.02364 0.03100 0.03215 0.03740 0.04058 0.04544 0.05422 0.05850 0.06046 0.06485 0.07007 0.07072 0.07458 0.07760 0.08479 0.08892 0.09752 0.10189 0.10534 0.10649 0.10888 0.11136 0.11306 0.11692 0.12444 0.12726 0.13234 0.13443 0.13980 0.14509 0.14994 0.15258 0.16027 0.16910 0.17230 0.17601 0.18115 0.18227 0.18297 0.18908 0.20149 0.20286 0.21257 0.21630 0.21736 0.22710 0.22926 0.23400 0.23947 0.24682 0.25123 0.25702 0.26139 0.26974 0.27323 0.27825 0.28240 0.29809 0.29915 0.30271 0.30538 0.31040 0.32495 0.32706 0.33366 0.33803 0.34489 0.34715 0.35108 0.35366 0.35795 0.37033 0.37430 0.38557 0.38882 0.40220 0.41255 0.41585 0.42580 0.44160 0.45543 0.47526 0.47590 0.47994 0.49121 0.51245 0.52141 0.53563 0.53815 0.55455 0.55915 0.57286 0.58209 0.60777 0.61782 0.62924 0.63937 0.64105 0.65683 0.66104 0.66401 0.67837 0.67990 0.68516 0.70340 0.70806 0.71248 0.71877 0.72265 0.73904 0.74288 0.75345 0.77322 0.79333 0.80245 0.81861 0.82531 0.84690 0.85144 0.86134 0.88210 0.88635 0.89768 0.90362 0.93023 0.93626 0.94022 0.94480 0.97643 1.00726 1.00803 1.02454 1.03333 1.05291 1.05811 1.08451 1.08764 1.10233 1.11400 1.12558 1.14244 1.15488 1.17019 1.18667 1.19079 1.21680 1.23220 1.26232 1.27105 1.29083 1.30302 1.33795 1.36980 1.39632 1.41003 1.44423 1.46231 1.48180 1.49249 1.54338 1.55794 1.55998 1.56294 1.56897 1.57461 1.58142 1.59172 1.59265 1.61091 1.61806 1.62914 1.63141 1.63904 1.64834 1.65000 1.66703 1.67431 1.68716 1.69253 1.70285 1.71877 1.72637 1.73209 1.74258 1.75425 1.76493 1.77979 1.79128 1.79657 1.83304 1.85970 1.86726 1.88152 1.89365 1.90548 1.93475 1.95785 1.99660 2.00618 2.01727 2.03799 2.04355 2.05900 2.11255 2.11998 2.13014 2.13688 2.15378 2.17206 2.17984 2.18391 2.20780 2.27923 2.30667 2.32954 2.36250 2.43986 2.44760 2.47899 2.48361 2.49029 2.50166 2.50454 2.51555 2.53267 2.54519 2.56166 2.56727 2.57984 2.58654 2.60679 2.61945 2.62845 2.64039 2.64291 2.66596 2.68947 2.70152 2.73311 2.76731 2.77660 2.79038 2.79328 2.79949 2.82424 2.82801 2.85444 2.85942 2.87786 2.90961 2.95448 2.97894 3.00421 3.02528 3.06933 3.09285 3.09946 3.10374 3.12238 3.12947 3.18042 3.25121 3.30885 3.32319 3.42096 3.57295 3.73662 3.77324 3.78411 3.78516 3.79682 3.80871 3.81061 3.81878 3.83882 3.98937 4.02827 4.10514 4.17427 4.99986 5.03034 5.03888 5.08018 5.08607 5.14427 5.26072 5.44852 5.48832 7.25368 7.92735 7.96191 13.93908 13.96301 14.08133 17.33448 17.35755 17.44390 17.46181 17.47603 17.48679 23.83408 23.84886 23.88583 23.90775 23.91591 23.97155 49.88601 49.88960 49.92912 163.35708 189.10802 189.14255 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H 0.052407 0.144875 0.142212 -0.323591 -0.268471 -0.298066 -0.531790 -0.410556 -0.259837 -0.667558 -0.206441 -0.297390 0.242358 0.230982 0.222100 0.229257 0.196786 0.195512 0.146881 0.163531 0.158915 0.195655 0.188870 0.181493 0.189845 0.188187 0.193834 0.00000 -2.6258 2.4069 3.9045 5.2851 -120.9961 -86.1146 -92.0366 -2.8577 10.8325 -1.1784 -21.2803 13.6011 7.6792 -2.8577 10.8325 -1.1784 -7.7419 25.8307 23.9629 4.3735 21.0275 42.1102 13.9115 6.0431 -7.6285 -10.5632 -3185.6414 -1092.3723 -586.4021 -83.0926 86.9237 45.1947 -20.3628 52.5799 -3.0218 -665.8605 -543.9158 -294.6864 21.4880 7.2323 -3.3954 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction Demeton-S-methyl CONF135 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1601.4090934 RMSD=2.349e-09 Dipole=-0.8243181,-0.3415438,-1.8781607 Quadrupole=-15.120349,10.8192189,4.3011302,2.4654754,-8.611261,0.6365766 PG=C01 [X(C6H15O3P1S2)] 0 0.783614922 1.4465038773 1.4436656393 0 -3.2843529126 0.4099587255 -0.1537370188 0 1.7632500156 -0.0820046757 0.4002520177 0 1.613066129 0.2072454478 -1.1781796501 0 0.7957807712 -1.3486936242 0.5495181545 0 3.1681538998 -0.2424464657 0.872276363 0 -0.8229111809 1.5271764553 0.5001530334 0 -1.8591318398 0.5276663946 1.0007409094 0 -2.5591897517 -0.7053764212 -1.4318706453 0 -2.4884213962 -2.1689328201 -1.0121589299 0 2.4366865212 1.2072878681 -1.8337164918 0 1.0627529993 -2.5843328665 -0.1779336628 0 -0.5829771402 1.3875824778 -0.5529082396 0 -1.1675125592 2.553585374 0.633293998 0 -2.261839094 0.8400480175 1.9658361521 0 -1.4304340133 -0.4656189956 1.1226558949 0 -3.2016646878 -0.5818939188 -2.3069949177 0 -1.5713199096 -0.3223846881 -1.7002207703 0 -1.8811544223 -2.3034462543 -0.114682221 0 -3.4862156153 -2.5684944596 -0.8126630192 0 -2.0359814779 -2.7641490332 -1.8128704549 0 3.492276312 0.9461060971 -1.7435291761 0 2.2527784292 2.1937769761 -1.4013839495 0 2.1357857896 1.2006909948 -2.8797203687 0 0.8433222959 -2.4431745525 -1.236770358 0 0.397209058 -3.3297241168 0.2513132511 0 2.1012563829 -2.8905365863 -0.0391393406 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H15O3PS2)] 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 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7836,1.4465,1.4437;-3.2844,.41,-.1537;1.7632,-.082,.4003;1.6131,.2072,-1.1782;.7958,-1.3487,.5495;3.1682,-.2424,.8723;-.8229,1.5272,.5002;-1.8591,.5277,1.0007;-2.5592,-.7054,-1.4319;-2.4884,-2.1689,-1.0122;2.4367,1.2073,-1.8337;1.0628,-2.5843,-.1779;-.583,1.3876,-.5529;-1.1675,2.5536,.6333;-2.2618,.84,1.9658;-1.4304,-.4656,1.1227;-3.2017,-.5819,-2.307;-1.5713,-.3224,-1.7002;-1.8812,-2.3034,-.1147;-3.4862,-2.5685,-.8127;-2.036,-2.7641,-1.8129;3.4923,.9461,-1.7435;2.2528,2.1938,-1.4014;2.1358,1.2007,-2.8797;.8433,-2.4432,-1.2368;.3972,-3.3297,.2513;2.1013,-2.8905,-.0391; 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 Demeton-S-methyl CONF135 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 32 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 390 A 378 A 378 594 390 61 61 1164.6779229284 27 27 27 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 -0.0293241787 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.491601 0.000000 2.093976 5.101689 0.000000 3.016260 5.007523 1.611728 0.000000 2.934753 4.498324 1.600868 2.464516 0.000000 2.977426 6.566063 1.490739 2.612449 2.637444 0.000000 1.864846 2.781087 3.047569 3.239291 3.300489 4.381625 0.000000 2.832765 1.837914 3.722088 4.111754 3.282208 5.087551 1.524258 0.000000 4.906490 1.844847 4.735900 4.278429 3.949125 6.190789 3.425153 2.815684 0.000000 5.459732 2.832151 4.942356 4.742993 3.727950 6.265723 4.326920 3.423364 1.524193 0.000000 3.678465 6.015676 2.665785 1.451952 3.860754 3.155816 4.021723 5.191348 5.364564 6.027480 0.000000 4.353751 5.278608 2.662075 3.015998 1.458515 3.319651 4.573843 4.428456 4.268642 3.671421 4.359552 0.000000 2.420197 2.900434 2.927966 2.570363 3.256305 4.331181 1.089033 2.186745 3.009729 4.060841 3.285018 4.315686 0.000000 2.385211 3.113770 3.948419 4.064279 4.369133 5.164582 1.090867 2.172027 4.101524 5.172475 4.570439 5.659539 1.763043 0.000000 3.148848 2.392301 4.416172 5.029927 4.018157 5.643801 2.165845 1.091405 3.744485 4.239547 6.053727 5.232117 3.076109 2.430932 0.000000 2.943004 2.415125 3.296763 3.874208 2.462588 4.610803 2.174357 1.088697 2.803066 2.928831 5.147172 3.520861 2.638191 3.069886 1.762655 0.000000 5.836463 2.372157 5.677099 5.007854 4.972647 7.127242 4.241076 3.738266 1.092641 2.168873 5.934321 5.169905 3.716609 4.755450 4.600247 3.861772 0.000000 4.307982 2.421244 3.948307 3.270069 3.423127 5.393213 2.970292 2.846158 1.092969 2.173533 4.292066 3.791056 2.284105 3.725528 3.907434 2.830017 1.758847 0.000000 4.857115 3.055005 4.299028 4.432175 2.918681 5.542321 4.021389 3.043001 2.179116 1.091939 5.824438 2.957954 3.937131 4.965834 3.788804 2.260921 3.084433 2.556274 0.000000 6.280341 3.057142 5.933859 5.817303 4.656065 7.247769 5.058774 3.939803 2.171176 1.093180 7.097877 4.593065 4.913940 5.805418 4.564791 3.520480 2.502115 3.082141 1.770212 0.000000 6.023682 3.792903 5.150337 4.748428 3.950098 6.375894 5.023653 4.334020 2.158113 1.095501 5.981430 3.508206 4.575544 5.917454 5.226841 3.777200 2.522938 2.488135 1.766370 1.772533 0.000000 4.212535 6.981232 2.939786 2.096894 4.218443 2.891393 4.898224 6.028572 6.280507 6.782854 1.091155 4.562639 4.268509 5.472377 6.846932 5.868651 6.889203 5.220244 6.487410 7.868817 6.658261 0.000000 3.288034 5.949660 2.943588 2.098895 4.298600 3.455811 3.676964 5.045189 5.617923 6.454743 1.092655 5.073788 3.067796 3.995969 5.792454 5.197039 6.186714 4.587385 6.242597 7.480767 6.568395 1.791675 0.000000 4.536569 6.118345 3.541512 2.038482 4.478242 4.150411 4.503779 5.609840 5.269930 6.018758 1.088443 4.772573 3.583386 5.008330 6.553517 5.613691 5.656324 4.177752 6.005016 7.077174 5.853355 1.787683 1.784765 0.000000 4.724183 5.133326 3.016825 2.760555 2.095465 3.833552 4.642943 4.597348 3.825584 3.350548 4.027534 1.090509 4.144478 5.701597 5.538796 3.827216 4.579483 3.247004 2.949810 4.352065 2.953863 4.331395 4.849225 4.200893 0.000000 4.937952 5.263382 3.526462 4.003987 2.042613 4.194641 5.013990 4.531245 4.296580 3.357181 5.393635 1.087571 4.884723 6.099803 5.234226 3.507508 5.200712 4.089949 2.525498 4.097866 3.240547 5.642833 6.056700 5.775005 1.788681 0.000000 4.769152 6.317530 2.862720 3.336465 2.104297 2.996887 5.325202 5.333867 5.332390 4.746854 4.486110 1.091565 5.076551 6.385568 6.080608 4.438787 6.212405 4.779374 4.026162 5.649946 4.503203 4.422636 5.265825 4.980787 1.793558 1.783543 0.000000 C6H15O3PS2 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 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0716,-1.8143,-.6769;-3.2161,-.7746,.1652;1.7857,.1172,-.2974;1.513,.461,1.2534;.7142,1.0813,-.994;3.2063,.2607,-.7258;-.6025,-1.7248,.1398;-1.681,-1.1519,-.7723;-2.735,.8412,.9142;-2.7722,2.0135,-.0592;2.366,-.0789,2.297;.7829,2.5276,-.8184;-.4813,-1.1485,1.0559;-.827,-2.7554,.4181;-1.9544,-1.8716,-1.5459;-1.3451,-.2415,-1.2659;-3.4436,.9917,1.7322;-1.7442,.7299,1.362;-2.0974,1.8596,-.9037;-3.7812,2.166,-.4513;-2.4621,2.9315,.452;3.3935,.2616,2.1595;2.3256,-1.1708,2.2938;1.9658,.3025,3.2347;.4771,2.7906,.1948;.0902,2.9467,-1.5446;1.7937,2.8874,-1.0194; 0.8685920 0.4100279 0.3529770 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= 378 RedAO= T EigKep= 2.72D-05 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 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= 389 389 389 389 389 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1601.40909344304 -1601.40909344 1 1.597777184736e+03 -6.118827445783e+03 1.754991538900e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415265785 LenY= 1415113244 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 5.1359 241.41 0.0320 0.000 61 62 0.65192 61 63 -0.17642 61 64 0.14399 -1601.22035353 2 Singlet-A 5.3557 231.50 0.0028 0.000 61 62 0.24004 61 63 0.38446 61 64 -0.32406 61 65 0.36968 61 67 -0.11420 61 72 -0.10613 3 Singlet-A 5.5822 222.11 0.0536 0.000 61 63 0.50291 61 64 0.10123 61 65 -0.45673 4 Singlet-A 5.6605 219.04 0.0170 0.000 60 62 0.63199 60 63 -0.10874 61 64 0.17463 61 65 0.13314 5 Singlet-A 5.7735 214.75 0.0250 0.000 60 62 -0.23248 61 63 0.18145 61 64 0.53870 61 65 0.28939 61 67 0.12688 6 Singlet-A 6.0787 203.96 0.0047 0.000 61 65 -0.12183 61 66 0.62077 61 67 -0.19833 61 68 -0.12623 61 69 -0.15693 7 Singlet-A 6.1022 203.18 0.0156 0.000 61 64 -0.15670 61 66 0.17136 61 67 0.59800 61 68 0.10879 61 69 -0.22388 8 Singlet-A 6.2854 197.26 0.0158 0.000 60 62 0.10883 60 63 0.67228 9 Singlet-A 6.4242 193.00 0.0044 0.000 61 64 0.10013 61 67 -0.19413 61 68 0.49569 61 69 -0.39011 61 72 -0.12593 10 Singlet-A 6.4478 192.29 0.0190 0.000 61 66 0.23906 61 68 0.40146 61 69 0.46047 61 71 0.14111 61 72 0.11052 PT6532.500S Wed Sep 4 19:38:34 2024 -88.86559 -88.83869 -77.19562 -19.16606 -19.16553 -19.10406 -10.22709 -10.22709 -10.21320 -10.19911 -10.19464 -10.15849 -7.95233 -7.92470 -6.67742 -5.91594 -5.91234 -5.90645 -5.88854 -5.88499 -5.87857 -4.83980 -4.83916 -4.83783 -1.09528 -1.04558 -0.98746 -0.82922 -0.79210 -0.74836 -0.72480 -0.70624 -0.67197 -0.62596 -0.57740 -0.57242 -0.52618 -0.50476 -0.49051 -0.47070 -0.46339 -0.45973 -0.44983 -0.44818 -0.43249 -0.41518 -0.41226 -0.38749 -0.38254 -0.37860 -0.37162 -0.36017 -0.35246 -0.34107 -0.33510 -0.32067 -0.31657 -0.31149 -0.30349 -0.26787 -0.22909 -0.01384 -0.00238 0.00567 0.01189 0.01656 0.02364 0.03100 0.03215 0.03740 0.04058 0.04544 0.05422 0.05850 0.06046 0.06485 0.07007 0.07072 0.07458 0.07760 0.08479 0.08892 0.09752 0.10189 0.10534 0.10649 0.10888 0.11136 0.11306 0.11692 0.12444 0.12726 0.13234 0.13443 0.13980 0.14509 0.14994 0.15258 0.16027 0.16910 0.17230 0.17601 0.18115 0.18227 0.18297 0.18908 0.20149 0.20286 0.21257 0.21630 0.21736 0.22710 0.22926 0.23400 0.23947 0.24682 0.25123 0.25702 0.26139 0.26974 0.27323 0.27825 0.28240 0.29809 0.29915 0.30271 0.30538 0.31040 0.32495 0.32706 0.33366 0.33803 0.34489 0.34715 0.35108 0.35366 0.35795 0.37033 0.37430 0.38557 0.38882 0.40220 0.41255 0.41585 0.42580 0.44160 0.45543 0.47526 0.47590 0.47994 0.49121 0.51245 0.52141 0.53563 0.53815 0.55455 0.55915 0.57286 0.58209 0.60777 0.61782 0.62924 0.63937 0.64105 0.65683 0.66104 0.66401 0.67837 0.67990 0.68516 0.70340 0.70806 0.71248 0.71877 0.72265 0.73904 0.74288 0.75345 0.77322 0.79333 0.80245 0.81861 0.82531 0.84690 0.85144 0.86134 0.88210 0.88635 0.89768 0.90362 0.93023 0.93626 0.94022 0.94480 0.97643 1.00726 1.00803 1.02454 1.03333 1.05291 1.05811 1.08451 1.08764 1.10233 1.11400 1.12558 1.14244 1.15488 1.17019 1.18667 1.19079 1.21680 1.23220 1.26232 1.27105 1.29083 1.30302 1.33795 1.36980 1.39632 1.41003 1.44423 1.46231 1.48180 1.49249 1.54338 1.55794 1.55998 1.56294 1.56897 1.57461 1.58142 1.59172 1.59265 1.61091 1.61806 1.62914 1.63141 1.63904 1.64834 1.65000 1.66703 1.67431 1.68716 1.69253 1.70285 1.71877 1.72637 1.73209 1.74258 1.75425 1.76493 1.77979 1.79128 1.79657 1.83304 1.85970 1.86726 1.88152 1.89365 1.90548 1.93475 1.95785 1.99660 2.00618 2.01727 2.03799 2.04355 2.05900 2.11255 2.11998 2.13014 2.13688 2.15378 2.17206 2.17984 2.18391 2.20780 2.27923 2.30667 2.32954 2.36250 2.43986 2.44760 2.47899 2.48361 2.49029 2.50166 2.50454 2.51555 2.53267 2.54519 2.56166 2.56727 2.57984 2.58654 2.60679 2.61945 2.62845 2.64039 2.64291 2.66596 2.68947 2.70152 2.73311 2.76731 2.77660 2.79038 2.79328 2.79949 2.82424 2.82801 2.85444 2.85942 2.87786 2.90961 2.95448 2.97894 3.00421 3.02528 3.06933 3.09285 3.09946 3.10374 3.12238 3.12947 3.18042 3.25121 3.30885 3.32319 3.42096 3.57295 3.73662 3.77324 3.78411 3.78516 3.79682 3.80871 3.81061 3.81878 3.83882 3.98937 4.02827 4.10514 4.17427 4.99986 5.03034 5.03888 5.08018 5.08607 5.14427 5.26072 5.44852 5.48832 7.25368 7.92735 7.96191 13.93908 13.96301 14.08133 17.33448 17.35755 17.44390 17.46181 17.47603 17.48679 23.83408 23.84886 23.88583 23.90775 23.91591 23.97155 49.88601 49.88960 49.92912 163.35708 189.10802 189.14255 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H 0.052407 0.144875 0.142212 -0.323591 -0.268471 -0.298066 -0.531790 -0.410556 -0.259837 -0.667558 -0.206441 -0.297390 0.242358 0.230982 0.222100 0.229257 0.196786 0.195512 0.146881 0.163531 0.158915 0.195655 0.188870 0.181493 0.189845 0.188187 0.193834 -0.00000 -2.6258 2.4069 3.9045 5.2851 -120.9961 -86.1146 -92.0366 -2.8577 10.8325 -1.1784 -21.2803 13.6011 7.6792 -2.8577 10.8325 -1.1784 -7.7419 25.8307 23.9629 4.3735 21.0275 42.1102 13.9115 6.0431 -7.6285 -10.5632 -3185.6414 -1092.3723 -586.4021 -83.0926 86.9237 45.1947 -20.3628 52.5799 -3.0218 -665.8605 -543.9158 -294.6864 21.4880 7.2323 -3.3954 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-04T00:00:00.000 0 Electronic spectrum Demeton-S-methyl CONF135 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1601.4090934 RMSD=2.349e-09 PG=C01 [X(C6H15O3P1S2)] 0 0.783614922 1.4465038773 1.4436656393 0 -3.2843529126 0.4099587255 -0.1537370188 0 1.7632500156 -0.0820046757 0.4002520177 0 1.613066129 0.2072454478 -1.1781796501 0 0.7957807712 -1.3486936242 0.5495181545 0 3.1681538998 -0.2424464657 0.872276363 0 -0.8229111809 1.5271764553 0.5001530334 0 -1.8591318398 0.5276663946 1.0007409094 0 -2.5591897517 -0.7053764212 -1.4318706453 0 -2.4884213962 -2.1689328201 -1.0121589299 0 2.4366865212 1.2072878681 -1.8337164918 0 1.0627529993 -2.5843328665 -0.1779336628 0 -0.5829771402 1.3875824778 -0.5529082396 0 -1.1675125592 2.553585374 0.633293998 0 -2.261839094 0.8400480175 1.9658361521 0 -1.4304340133 -0.4656189956 1.1226558949 0 -3.2016646878 -0.5818939188 -2.3069949177 0 -1.5713199096 -0.3223846881 -1.7002207703 0 -1.8811544223 -2.3034462543 -0.114682221 0 -3.4862156153 -2.5684944596 -0.8126630192 0 -2.0359814779 -2.7641490332 -1.8128704549 0 3.492276312 0.9461060971 -1.7435291761 0 2.2527784292 2.1937769761 -1.4013839495 0 2.1357857896 1.2006909948 -2.8797203687 0 0.8433222959 -2.4431745525 -1.236770358 0 0.397209058 -3.3297241168 0.2513132511 0 2.1012563829 -2.8905365863 -0.0391393406 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H15O3PS2)] 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 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7836,1.4465,1.4437;-3.2844,.41,-.1537;1.7632,-.082,.4003;1.6131,.2072,-1.1782;.7958,-1.3487,.5495;3.1682,-.2424,.8723;-.8229,1.5272,.5002;-1.8591,.5277,1.0007;-2.5592,-.7054,-1.4319;-2.4884,-2.1689,-1.0122;2.4367,1.2073,-1.8337;1.0628,-2.5843,-.1779;-.583,1.3876,-.5529;-1.1675,2.5536,.6333;-2.2618,.84,1.9658;-1.4304,-.4656,1.1227;-3.2017,-.5819,-2.307;-1.5713,-.3224,-1.7002;-1.8812,-2.3034,-.1147;-3.4862,-2.5685,-.8127;-2.036,-2.7641,-1.8129;3.4923,.9461,-1.7435;2.2528,2.1938,-1.4014;2.1358,1.2007,-2.8797;.8433,-2.4432,-1.2368;.3972,-3.3297,.2513;2.1013,-2.8905,-.0391; 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 Demeton-S-methyl CONF135 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 32 32 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 699 A 627 A 627 903 699 61 61 1164.6779229284 27 27 27 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 -0.0293241787 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.491601 0.000000 2.093976 5.101689 0.000000 3.016260 5.007523 1.611728 0.000000 2.934753 4.498324 1.600868 2.464516 0.000000 2.977426 6.566063 1.490739 2.612449 2.637444 0.000000 1.864846 2.781087 3.047569 3.239291 3.300489 4.381625 0.000000 2.832765 1.837914 3.722088 4.111754 3.282208 5.087551 1.524258 0.000000 4.906490 1.844847 4.735900 4.278429 3.949125 6.190789 3.425153 2.815684 0.000000 5.459732 2.832151 4.942356 4.742993 3.727950 6.265723 4.326920 3.423364 1.524193 0.000000 3.678465 6.015676 2.665785 1.451952 3.860754 3.155816 4.021723 5.191348 5.364564 6.027480 0.000000 4.353751 5.278608 2.662075 3.015998 1.458515 3.319651 4.573843 4.428456 4.268642 3.671421 4.359552 0.000000 2.420197 2.900434 2.927966 2.570363 3.256305 4.331181 1.089033 2.186745 3.009729 4.060841 3.285018 4.315686 0.000000 2.385211 3.113770 3.948419 4.064279 4.369133 5.164582 1.090867 2.172027 4.101524 5.172475 4.570439 5.659539 1.763043 0.000000 3.148848 2.392301 4.416172 5.029927 4.018157 5.643801 2.165845 1.091405 3.744485 4.239547 6.053727 5.232117 3.076109 2.430932 0.000000 2.943004 2.415125 3.296763 3.874208 2.462588 4.610803 2.174357 1.088697 2.803066 2.928831 5.147172 3.520861 2.638191 3.069886 1.762655 0.000000 5.836463 2.372157 5.677099 5.007854 4.972647 7.127242 4.241076 3.738266 1.092641 2.168873 5.934321 5.169905 3.716609 4.755450 4.600247 3.861772 0.000000 4.307982 2.421244 3.948307 3.270069 3.423127 5.393213 2.970292 2.846158 1.092969 2.173533 4.292066 3.791056 2.284105 3.725528 3.907434 2.830017 1.758847 0.000000 4.857115 3.055005 4.299028 4.432175 2.918681 5.542321 4.021389 3.043001 2.179116 1.091939 5.824438 2.957954 3.937131 4.965834 3.788804 2.260921 3.084433 2.556274 0.000000 6.280341 3.057142 5.933859 5.817303 4.656065 7.247769 5.058774 3.939803 2.171176 1.093180 7.097877 4.593065 4.913940 5.805418 4.564791 3.520480 2.502115 3.082141 1.770212 0.000000 6.023682 3.792903 5.150337 4.748428 3.950098 6.375894 5.023653 4.334020 2.158113 1.095501 5.981430 3.508206 4.575544 5.917454 5.226841 3.777200 2.522938 2.488135 1.766370 1.772533 0.000000 4.212535 6.981232 2.939786 2.096894 4.218443 2.891393 4.898224 6.028572 6.280507 6.782854 1.091155 4.562639 4.268509 5.472377 6.846932 5.868651 6.889203 5.220244 6.487410 7.868817 6.658261 0.000000 3.288034 5.949660 2.943588 2.098895 4.298600 3.455811 3.676964 5.045189 5.617923 6.454743 1.092655 5.073788 3.067796 3.995969 5.792454 5.197039 6.186714 4.587385 6.242597 7.480767 6.568395 1.791675 0.000000 4.536569 6.118345 3.541512 2.038482 4.478242 4.150411 4.503779 5.609840 5.269930 6.018758 1.088443 4.772573 3.583386 5.008330 6.553517 5.613691 5.656324 4.177752 6.005016 7.077174 5.853355 1.787683 1.784765 0.000000 4.724183 5.133326 3.016825 2.760555 2.095465 3.833552 4.642943 4.597348 3.825584 3.350548 4.027534 1.090509 4.144478 5.701597 5.538796 3.827216 4.579483 3.247004 2.949810 4.352065 2.953863 4.331395 4.849225 4.200893 0.000000 4.937952 5.263382 3.526462 4.003987 2.042613 4.194641 5.013990 4.531245 4.296580 3.357181 5.393635 1.087571 4.884723 6.099803 5.234226 3.507508 5.200712 4.089949 2.525498 4.097866 3.240547 5.642833 6.056700 5.775005 1.788681 0.000000 4.769152 6.317530 2.862720 3.336465 2.104297 2.996887 5.325202 5.333867 5.332390 4.746854 4.486110 1.091565 5.076551 6.385568 6.080608 4.438787 6.212405 4.779374 4.026162 5.649946 4.503203 4.422636 5.265825 4.980787 1.793558 1.783543 0.000000 C6H15O3PS2 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 0 215.16616099999993 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0P0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0716,-1.8143,-.6769;-3.2161,-.7746,.1652;1.7857,.1172,-.2974;1.513,.461,1.2534;.7142,1.0813,-.994;3.2063,.2607,-.7258;-.6025,-1.7248,.1398;-1.681,-1.1519,-.7723;-2.735,.8412,.9142;-2.7722,2.0135,-.0592;2.366,-.0789,2.297;.7829,2.5276,-.8184;-.4813,-1.1485,1.0559;-.827,-2.7554,.4181;-1.9544,-1.8716,-1.5459;-1.3451,-.2415,-1.2659;-3.4436,.9917,1.7322;-1.7442,.7299,1.362;-2.0974,1.8596,-.9037;-3.7812,2.166,-.4513;-2.4621,2.9315,.452;3.3935,.2616,2.1595;2.3256,-1.1708,2.2938;1.9658,.3025,3.2347;.4771,2.7906,.1948;.0902,2.9467,-1.5446;1.7937,2.8874,-1.0194; 0.8685920 0.4100279 0.3529770 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= 627 RedAO= T EigKep= 1.82D-05 NBF= 627 NBsUse= 627 1.00D-06 EigRej= -1.00D+00 NBFU= 627 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= 698 698 698 698 698 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1601.41298925566 -1601.48485360004 -0.071864344381 -1601.48367783541 0.001175764631 -1601.48670575295 -0.003027917542 -1601.48675380174 -0.000048048788 -1601.48676558092 -0.000011779184 -1601.48676628938 -0.000000708451 -1601.48676636167 -0.000000072292 -1601.48676637027 -0.000000008604 -1601.48676637052 -0.000000000246 -1601.48676637046 0.000000000054 -1601.48676637 11 1.597530068169e+03 -6.119222506451e+03 1.755556043206e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414588157 LenY= 1414098857 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. PT5907.400S Wed Sep 4 19:50:57 2024 -88.86296 -88.83809 -77.17852 -19.16390 -19.16372 -19.10031 -10.22452 -10.22413 -10.21054 -10.19708 -10.19285 -10.15732 -7.94876 -7.92305 -6.65626 -5.91188 -5.90877 -5.90382 -5.88659 -5.88337 -5.87764 -4.81916 -4.81857 -4.81668 -1.08697 -1.03964 -0.97825 -0.82601 -0.78868 -0.74426 -0.72121 -0.70296 -0.66931 -0.62388 -0.57432 -0.57028 -0.52157 -0.50136 -0.48742 -0.46863 -0.46171 -0.45754 -0.44786 -0.44657 -0.43044 -0.41374 -0.40951 -0.38612 -0.38105 -0.37673 -0.36937 -0.35881 -0.35127 -0.33982 -0.33367 -0.31929 -0.31482 -0.31014 -0.30269 -0.26710 -0.22889 -0.01421 -0.00262 0.00468 0.01042 0.01586 0.02144 0.02955 0.03064 0.03657 0.03880 0.04294 0.05285 0.05526 0.05768 0.06166 0.06778 0.06826 0.07267 0.07530 0.08154 0.08698 0.09455 0.09881 0.10183 0.10320 0.10633 0.10934 0.11103 0.11368 0.12230 0.12565 0.12932 0.13048 0.13627 0.14174 0.14637 0.14995 0.15773 0.16352 0.16620 0.17111 0.17504 0.17625 0.17683 0.18201 0.19268 0.19538 0.20551 0.20878 0.21180 0.21797 0.22102 0.22322 0.22622 0.23406 0.23658 0.24231 0.24571 0.25100 0.25302 0.25764 0.26253 0.27034 0.27145 0.27875 0.28381 0.28484 0.28931 0.29499 0.30150 0.30440 0.30721 0.31425 0.31554 0.32254 0.32581 0.32990 0.33213 0.33839 0.34165 0.34842 0.35187 0.35990 0.36266 0.36559 0.36987 0.37862 0.38731 0.38859 0.39590 0.41149 0.42246 0.42561 0.42824 0.43274 0.44009 0.45031 0.45471 0.46625 0.47006 0.47239 0.47823 0.48702 0.49472 0.49705 0.50351 0.51129 0.51945 0.53082 0.53699 0.54161 0.54945 0.55951 0.56191 0.56463 0.57569 0.58099 0.59175 0.60251 0.60630 0.61653 0.62464 0.62623 0.63479 0.63591 0.64851 0.65374 0.66374 0.66640 0.67067 0.67679 0.68543 0.68922 0.69620 0.70671 0.71738 0.72150 0.72402 0.73491 0.73926 0.74237 0.74567 0.76340 0.76747 0.77498 0.78734 0.79654 0.80527 0.81058 0.81443 0.82328 0.84788 0.84981 0.85714 0.86668 0.87203 0.87699 0.88135 0.88481 0.90867 0.91572 0.91970 0.92110 0.94387 0.94668 0.96080 0.96210 0.96986 0.97708 0.99289 0.99773 1.00231 1.01264 1.01673 1.02409 1.03478 1.03690 1.04682 1.04822 1.05996 1.06380 1.07430 1.08052 1.08754 1.08943 1.09486 1.10357 1.10766 1.11657 1.12205 1.12783 1.13440 1.13797 1.14570 1.15253 1.15820 1.16223 1.16709 1.17531 1.18084 1.19275 1.19837 1.20616 1.21160 1.21283 1.22508 1.23139 1.23463 1.24448 1.26119 1.27019 1.28039 1.28470 1.28730 1.29104 1.30350 1.30742 1.31242 1.32627 1.33148 1.33874 1.34596 1.35259 1.36087 1.37355 1.37955 1.39113 1.39506 1.40141 1.40895 1.42228 1.42760 1.43067 1.44460 1.44813 1.45390 1.46981 1.47429 1.48697 1.49942 1.51716 1.52004 1.53322 1.53537 1.55123 1.55581 1.57028 1.58410 1.60032 1.60614 1.61076 1.63046 1.66493 1.67343 1.69090 1.70203 1.71382 1.75445 1.77271 1.77466 1.80398 1.81316 1.82300 1.83048 1.83269 1.85236 1.85866 1.87035 1.88903 1.89089 1.89972 1.91173 1.91564 1.92854 1.95275 1.96214 1.96358 1.97152 1.98632 2.00232 2.01058 2.02112 2.03549 2.04564 2.04902 2.06057 2.07256 2.07584 2.08612 2.08794 2.11389 2.13801 2.14803 2.16123 2.18070 2.18280 2.20264 2.21729 2.22786 2.23516 2.25156 2.27196 2.28968 2.29702 2.31336 2.32456 2.34082 2.34311 2.36415 2.38574 2.39033 2.44073 2.47065 2.48332 2.49673 2.52190 2.59690 2.67184 2.69461 2.70965 2.74086 2.76993 2.78738 2.79940 2.81827 2.84122 2.84862 2.86859 2.90135 2.92115 2.93126 2.93989 2.95982 2.96790 2.97013 2.99007 3.01344 3.02409 3.03435 3.05013 3.05152 3.05740 3.07588 3.08258 3.11109 3.12157 3.12661 3.15835 3.18503 3.19930 3.21732 3.22328 3.22928 3.26903 3.27336 3.29839 3.30826 3.31414 3.32096 3.33207 3.34408 3.34836 3.35369 3.37453 3.37763 3.40151 3.41592 3.42776 3.43939 3.48797 3.48979 3.53035 3.53814 3.54812 3.55530 3.56580 3.58124 3.59611 3.60681 3.63034 3.64578 3.66077 3.66503 3.67790 3.69275 3.72385 3.73132 3.77273 3.77354 3.79378 3.80697 3.83029 3.84879 3.86065 3.87868 3.88377 3.90918 3.93309 3.96749 4.07989 4.09992 4.11852 4.13028 4.16618 4.17916 4.19509 4.25229 4.26370 4.28148 4.28929 4.29750 4.32739 4.33596 4.34442 4.35211 4.37271 4.38814 4.39905 4.40586 4.41587 4.42863 4.43380 4.45588 4.46120 4.47416 4.48149 4.48844 4.49691 4.51638 4.52032 4.53943 4.54721 4.57961 4.61661 4.65387 4.65624 4.67406 4.68549 4.70515 4.72381 4.72756 4.75993 4.78830 4.82974 4.85166 4.88242 4.90888 4.96122 4.98597 5.02252 5.04426 5.04986 5.06117 5.06677 5.08349 5.12206 5.15040 5.17439 5.19258 5.21425 5.24059 5.26844 5.28233 5.29886 5.32700 5.33311 5.35527 5.39194 5.44472 5.45798 5.46855 5.48770 5.53053 5.56076 5.56885 5.59904 5.60924 5.64555 5.65985 5.67857 5.71807 5.74471 5.75272 5.76370 5.78204 5.79279 5.81333 5.82407 5.83269 5.84502 5.87245 5.95303 5.97505 6.21408 6.33151 6.38731 6.45123 7.15074 7.16823 7.17126 7.20453 7.25789 7.27430 7.28334 7.32425 7.33444 7.35147 7.38813 7.39687 7.54001 7.62403 7.64949 7.68912 7.78270 7.83746 7.86643 7.91501 7.93783 7.94226 7.95461 8.04862 8.10069 8.11563 8.12029 8.16322 8.19904 8.22109 8.25569 8.32430 8.43981 14.17343 14.19440 14.23244 14.37077 14.37555 14.38095 14.41047 14.41668 14.43901 14.47393 14.50024 14.51043 14.51739 14.68256 14.77863 14.87216 14.89823 15.08315 17.48558 17.53048 17.76850 17.90716 17.91568 17.93212 24.08938 24.16576 24.26113 24.27282 24.41686 24.45474 50.10820 50.13517 50.17083 164.35048 189.31350 189.38373 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H -0.567008 -0.359034 1.080662 -0.530428 -0.459924 -0.523809 -0.235101 -0.144846 -0.275783 -0.435980 -0.149887 -0.127758 0.226734 0.179698 0.174509 0.222636 0.170393 0.215862 0.172301 0.158927 0.156674 0.172768 0.177226 0.164312 0.181338 0.171297 0.184222 -0.00000 -2.8017 2.3686 3.8027 5.2840 -120.4009 -85.7588 -91.4348 -2.8970 10.5498 -1.0368 -21.2027 13.4394 7.7634 -2.8970 10.5498 -1.0368 -7.0503 24.5569 22.7592 4.4896 20.6647 40.6692 13.6262 6.2613 -7.4322 -10.2254 -3166.1746 -1093.5181 -586.4644 -81.3340 82.0782 43.5628 -19.1919 49.9097 -2.8820 -663.4564 -543.6893 -293.8490 21.5398 7.0561 -2.7905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-04T00:00:00.000 0 Single Point Demeton-S-methylCONF135 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1601.4867664 RMSD=3.448e-09 Dipole=-0.89676,-0.3511073,-1.8423452 Quadrupole=-15.0920591,10.6414007,4.4506584,2.4283194,-8.4167083,0.655857 PG=C01 [X(C6H15O3P1S2)] 0 0.783614922 1.4465038773 1.4436656393 0 -3.2843529126 0.4099587255 -0.1537370188 0 1.7632500156 -0.0820046757 0.4002520177 0 1.613066129 0.2072454478 -1.1781796501 0 0.7957807712 -1.3486936242 0.5495181545 0 3.1681538998 -0.2424464657 0.872276363 0 -0.8229111809 1.5271764553 0.5001530334 0 -1.8591318398 0.5276663946 1.0007409094 0 -2.5591897517 -0.7053764212 -1.4318706453 0 -2.4884213962 -2.1689328201 -1.0121589299 0 2.4366865212 1.2072878681 -1.8337164918 0 1.0627529993 -2.5843328665 -0.1779336628 0 -0.5829771402 1.3875824778 -0.5529082396 0 -1.1675125592 2.553585374 0.633293998 0 -2.261839094 0.8400480175 1.9658361521 0 -1.4304340133 -0.4656189956 1.1226558949 0 -3.2016646878 -0.5818939188 -2.3069949177 0 -1.5713199096 -0.3223846881 -1.7002207703 0 -1.8811544223 -2.3034462543 -0.114682221 0 -3.4862156153 -2.5684944596 -0.8126630192 0 -2.0359814779 -2.7641490332 -1.8128704549 0 3.492276312 0.9461060971 -1.7435291761 0 2.2527784292 2.1937769761 -1.4013839495 0 2.1357857896 1.2006909948 -2.8797203687 0 0.8433222959 -2.4431745525 -1.236770358 0 0.397209058 -3.3297241168 0.2513132511 0 2.1012563829 -2.8905365863 -0.0391393406