Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Oxydemeton-methyl CONF372 octanol EM64L-G16RevC.01 23-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 65 65 400 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C6H15O4PS2)] C1[X(C6H15O4PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 231.1655609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5501,.3595,.0854;.459,-.6958,-.7234;2.2297,.3523,-.4743;3.0103,-.2981,.7542;1.8887,1.7321,.2391;-2.2371,1.5994,.8987;2.9199,.4012,-1.7801;-1.6919,-1.0016,.9368;-.2037,-.7284,.9851;-4.2517,-.1152,.5043;-4.6891,-1.3923,-.189;3.699,-1.5411,.5795;1.0308,2.6865,-.3982;-2.0808,-1.0687,1.9553;-1.9152,-1.9339,.4168;-.0074,.219,1.4853;.2908,-1.519,1.5468;-4.3257,-.1812,1.5918;-4.8567,.7322,.1754;-5.7571,-1.5419,-.0301;-4.523,-1.3483,-1.2663;-4.1774,-2.2715,.2006;3.0082,-2.3466,.3256;4.1753,-1.7699,1.5298;4.4647,-1.4645,-.193;1.1767,3.6317,.1191;-.014,2.3899,-.3048;1.2827,2.8192,-1.4512; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488668/Gau-2917908.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488668/" 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 Oxydemeton-methyl CONF372 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 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 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 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 5 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 10 3 9 4 5 7 12 13 9 14 15 16 17 11 18 19 20 21 22 23 24 25 26 27 28 1.5156 1.8204 1.8155 2.0727 1.8328 1.5942 1.5903 1.4778 1.4317 1.4328 1.5139 1.0923 1.0907 1.0891 1.0887 1.5176 1.092 1.092 1.0901 1.0909 1.0893 1.0911 1.0874 1.0904 1.0873 1.0901 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 6 8 3 2 2 2 4 4 5 3 3 1 1 1 9 9 14 2 2 2 8 8 16 1 1 1 11 11 18 10 10 10 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 1 1 1 2 3 3 3 3 3 3 4 5 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 13 13 13 13 13 13 8 10 10 9 4 5 7 5 7 7 12 13 9 14 15 14 15 15 8 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 105.2683 106.4774 97.9569 101.8795 107.7366 108.025 108.0287 96.507 117.7584 117.8925 119.7115 120.4575 110.0857 108.3139 108.6402 109.3478 111.7657 108.6109 109.2033 110.3312 109.2435 110.4175 109.387 108.2349 112.6291 108.0075 104.2932 112.6167 110.838 108.0197 109.3498 111.9208 112.359 107.3774 107.3004 108.3096 111.3969 106.6624 111.3011 108.9858 109.3674 109.0451 106.6889 110.7636 111.8457 108.9308 108.8116 109.6994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 6 6 6 10 10 10 6 6 6 8 8 8 9 9 9 3 3 3 2 5 7 2 4 7 3 3 3 3 3 3 1 1 1 14 14 14 15 15 15 1 1 1 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 9 9 9 4 4 4 5 5 5 12 12 12 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 14 15 9 14 15 11 18 19 11 18 19 4 5 7 8 16 17 12 12 12 13 13 13 23 24 25 26 27 28 2 16 17 2 16 17 2 16 17 20 21 22 20 21 22 20 21 22 -59.6164 59.8957 177.6981 -169.1906 -49.6786 68.1239 -177.2244 -52.2224 62.5166 -68.6443 56.3577 171.0967 49.0223 -54.2276 177.2171 159.7896 38.255 -80.6134 76.4537 -172.2334 -45.9265 -61.9896 -173.0626 60.727 -62.8565 178.3269 59.492 -163.891 77.6921 -45.0178 -63.7883 57.694 176.7035 177.3307 -61.187 57.8224 57.0388 178.5212 -62.4694 -171.0533 -52.2024 69.9174 66.5016 -174.6475 -52.5276 -54.6389 64.212 -173.6681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 413 A 400 A 630 413 1296.8262289501 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 400 RedAO= T EigKep= 7.55D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Berny optimization. local minimum Step number 17 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00277 0.00439 0.00561 0.00639 0.00832 0.01129 0.01705 0.02424 0.03538 0.04142 0.04283 0.05085 0.05302 0.05489 0.05681 0.05842 0.05881 0.08303 0.09048 0.09575 0.10163 0.10273 0.10534 0.10699 0.10854 0.11159 0.12686 0.12831 0.13132 0.13142 0.13821 0.14239 0.15324 0.15743 0.15931 0.15947 0.16001 0.16005 0.16046 0.16117 0.16364 0.19652 0.19990 0.21523 0.22629 0.23082 0.23796 0.24310 0.24770 0.24943 0.25587 0.27023 0.30220 0.30874 0.32682 0.34523 0.34593 0.34602 0.34659 0.34691 0.34710 0.34743 0.34789 0.34814 0.34837 0.34913 0.34980 0.35108 0.35122 0.35379 0.37221 0.39977 0.41640 0.51272 0.51853 0.65030 0.82230 -2.41554968e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.90992 3.50060 3.47666 3.97781 3.52013 3.02850 3.02035 2.81460 2.74702 2.75475 2.86995 2.06598 2.06393 2.06033 2.05952 2.88011 2.06555 2.06484 2.06586 2.06679 2.06311 2.06489 2.05624 2.06163 2.05637 2.06178 2.06263 1.83715 1.84991 1.70437 1.74026 1.88507 1.89096 1.90574 1.68878 2.03125 2.04662 2.09683 2.11555 1.94282 1.86998 1.87143 1.89932 1.97010 1.90735 1.94336 1.89748 1.88710 1.92527 1.90813 1.90167 1.97566 1.85678 1.80560 1.97279 1.94665 1.89633 1.89972 1.94955 1.95629 1.87830 1.88058 1.89656 1.92691 1.84338 1.92445 1.91765 1.92612 1.92380 1.83934 1.91635 1.92914 1.91707 1.91945 1.93995 -0.89287 1.18177 -3.05551 -2.79447 -0.71983 1.32608 -3.05126 -0.87434 1.12231 -1.16024 1.01669 3.01333 0.91975 -0.89154 -3.13926 2.78667 0.66211 -1.40003 1.33140 -3.00007 -0.81825 -1.10322 -3.05008 1.06251 -1.05722 -3.12935 1.07570 -2.89891 1.32057 -0.82582 -1.19047 0.91787 3.00870 3.03572 -1.13912 0.95170 0.91512 3.02346 -1.16890 -3.01081 -0.93928 1.19391 1.15978 -3.05188 -0.91869 -0.98307 1.08846 -3.06153 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00001 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 0.00001 -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 -0.00002 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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00017 -0.00016 -0.00016 -0.00018 -0.00017 -0.00017 -0.00006 -0.00006 -0.00006 -0.00008 -0.00008 -0.00008 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00003 -0.00018 -0.00018 -0.00019 0.00003 0.00002 0.00003 0.00028 0.00028 0.00028 0.00012 0.00012 0.00013 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00005 0.00005 0.00005 0.00004 0.00005 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00005 -0.00001 0.00004 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 0.00003 -0.00001 0.00005 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00005 0.00006 -0.00001 -0.00004 -0.00004 -0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00006 0.00004 -0.00012 0.00009 0.00006 -0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00000 -0.00004 -0.00003 0.00006 0.00013 0.00014 0.00015 0.00009 0.00010 0.00011 -0.00011 -0.00013 -0.00006 -0.00008 -0.00010 -0.00003 -0.00003 -0.00004 -0.00006 -0.00025 -0.00028 -0.00032 0.00003 0.00008 0.00007 -0.00015 -0.00015 -0.00014 0.00005 0.00006 0.00007 0.00019 0.00024 0.00015 0.00018 0.00021 0.00023 0.00010 0.00013 0.00015 0.00018 0.00021 0.00023 0.00008 0.00008 0.00006 0.00006 0.00006 0.00004 0.00006 0.00006 0.00004 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00006 -0.00001 0.00004 -0.00003 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00005 0.00001 0.00005 0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00003 0.00005 0.00002 -0.00002 -0.00005 -0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00004 -0.00013 0.00010 0.00004 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00004 0.00001 0.00004 0.00002 -0.00000 0.00001 0.00001 -0.00004 -0.00002 0.00005 -0.00004 -0.00001 -0.00002 -0.00009 -0.00007 -0.00007 -0.00017 -0.00018 -0.00012 -0.00016 -0.00018 -0.00011 -0.00001 -0.00002 -0.00003 -0.00027 -0.00031 -0.00035 -0.00014 -0.00010 -0.00012 -0.00012 -0.00013 -0.00012 0.00033 0.00034 0.00035 0.00031 0.00036 0.00028 0.00015 0.00017 0.00021 0.00008 0.00010 0.00014 0.00016 0.00019 0.00023 0.00013 0.00013 0.00011 0.00010 0.00010 0.00008 0.00009 0.00010 0.00007 2.90995 3.50060 3.47663 3.97781 3.52015 3.02849 3.02040 2.81458 2.74706 2.75472 2.86994 2.06598 2.06393 2.06032 2.05952 2.88012 2.06555 2.06484 2.06586 2.06680 2.06312 2.06489 2.05624 2.06163 2.05638 2.06178 2.06264 1.83714 1.84996 1.70438 1.74031 1.88508 1.89100 1.90573 1.68878 2.03124 2.04661 2.09683 2.11554 1.94286 1.87003 1.87145 1.89930 1.97005 1.90731 1.94335 1.89750 1.88708 1.92529 1.90808 1.90171 1.97552 1.85688 1.80564 1.97279 1.94664 1.89633 1.89975 1.94955 1.95629 1.87829 1.88059 1.89654 1.92690 1.84335 1.92442 1.91767 1.92615 1.92382 1.83934 1.91636 1.92915 1.91702 1.91943 1.94000 -0.89291 1.18176 -3.05552 -2.79456 -0.71989 1.32601 -3.05143 -0.87452 1.12219 -1.16040 1.01651 3.01322 0.91974 -0.89156 -3.13929 2.78640 0.66181 -1.40038 1.33126 -3.00017 -0.81837 -1.10334 -3.05022 1.06240 -1.05690 -3.12901 1.07604 -2.89860 1.32092 -0.82554 -1.19032 0.91805 3.00891 3.03580 -1.13902 0.95184 0.91528 3.02365 -1.16867 -3.01068 -0.93915 1.19402 1.15988 -3.05178 -0.91861 -0.98297 1.08855 -3.06146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.000882 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.206770e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 5 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 10 3 9 4 5 7 12 13 9 14 15 16 17 11 18 19 20 21 22 23 24 25 26 27 28 1.5399 1.8524 1.8398 2.105 1.8628 1.6026 1.5983 1.4894 1.4537 1.4578 1.5187 1.0933 1.0922 1.0903 1.0898 1.5241 1.093 1.0927 1.0932 1.0937 1.0918 1.0927 1.0881 1.091 1.0882 1.091 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 6 8 3 2 2 2 4 4 5 3 3 1 1 1 9 9 14 2 2 2 8 8 16 1 1 1 11 11 18 10 10 10 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 1 1 1 2 3 3 3 3 3 3 4 5 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 13 13 13 13 13 13 8 10 10 9 4 5 7 5 7 7 12 13 9 14 15 14 15 15 8 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 105.261 105.9921 97.653 99.7095 108.0067 108.3441 109.1911 96.7602 116.3821 117.2627 120.1395 121.2118 111.3156 107.1418 107.225 108.8232 112.8783 109.2828 111.3465 108.7179 108.1228 110.3096 109.3277 108.9578 113.1968 106.3855 103.453 113.0324 111.5345 108.6515 108.8458 111.7011 112.0874 107.6189 107.7493 108.6647 110.4037 105.6181 110.263 109.8735 110.3583 110.2257 105.3865 109.7989 110.5318 109.8399 109.9766 111.1507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 6 6 6 10 10 10 6 6 6 8 8 8 9 9 9 3 3 3 2 5 7 2 4 7 3 3 3 3 3 3 1 1 1 14 14 14 15 15 15 1 1 1 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 9 9 9 4 4 4 5 5 5 12 12 12 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 9 14 15 9 14 15 11 18 19 11 18 19 4 5 7 8 16 17 12 12 12 13 13 13 23 24 25 26 27 28 2 16 17 2 16 17 2 16 17 20 21 22 20 21 22 20 21 -51.1575 67.7106 -175.0677 -160.1111 -41.243 75.9787 -174.8243 -50.0957 64.3036 -66.4766 58.252 172.6513 52.6978 -51.0815 -179.8665 159.6645 37.9364 -80.2158 76.2835 -171.8911 -46.8823 -63.2101 -174.757 60.8776 -60.5745 -179.2984 61.633 -166.0953 75.6628 -47.3161 -68.2088 52.5903 172.3857 173.9341 -65.2668 54.5286 52.4326 173.2316 -66.9729 -172.5064 -53.8169 68.4062 66.4505 -174.86 -52.6369 -56.3256 62.364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0290470545 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5501,.3595,.0854;.459,-.6958,-.7234;2.2297,.3523,-.4742;3.0104,-.2981,.7542;1.8887,1.7321,.2391;-2.2371,1.5994,.8987;2.9199,.4012,-1.7801;-1.6919,-1.0016,.9368;-.2037,-.7283,.9851;-4.2517,-.1152,.5043;-4.6891,-1.3923,-.189;3.699,-1.5411,.5795;1.0308,2.6865,-.3982;-2.0808,-1.0687,1.9553;-1.9152,-1.9339,.4168;-.0074,.219,1.4853;.2908,-1.519,1.5468;-4.3257,-.1812,1.5918;-4.8567,.7322,.1754;-5.7571,-1.5419,-.0301;-4.523,-1.3483,-1.2663;-4.1774,-2.2715,.2006;3.0082,-2.3466,.3256;4.1754,-1.7699,1.5298;4.4647,-1.4645,-.193;1.1767,3.6317,.1191;-.014,2.3899,-.3048;1.2827,2.8193,-1.4512; 0.000000 3.289812 0.000000 4.812529 2.072669 0.000000 5.639038 2.975012 1.594209 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23.84177 23.84891 23.85874 23.91498 23.92560 23.96597 49.87089 49.88876 49.91069 49.92966 163.36228 189.15812 189.21853 1-A. 5.9768 -6.3883 -1.8859 8.9493 -90.4154 -93.0271 -110.9011 -3.0613 12.7501 8.0925 7.6991 5.0874 -12.7865 -3.0613 12.7501 8.0925 110.3680 1.1096 -16.6122 -38.7651 -63.7509 -23.3048 17.3176 -9.0078 0.2847 6.9727 -3910.1078 -905.9708 -474.2930 105.6191 162.4566 -21.1630 27.1065 39.9376 12.6519 -835.1212 -881.3726 -241.7934 38.6025 33.6360 0.0204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6249,.3245,-.0887;.5748,-.7559,-.8619;2.3063,.3636,-.4384;3.0359,-.3094,.8199;1.8659,1.7118,.2985;-2.1921,1.6001,.6576;3.118,.4985,-1.6799;-1.7053,-1.0573,.7338;-.2195,-.7556,.823;-4.3029,-.0876,.5431;-4.842,-1.4055,-.0004;3.7992,-1.535,.6514;1.0309,2.701,-.3719;-2.107,-1.1541,1.746;-1.9205,-1.9686,.1717;-.0583,.2185,1.2856;.2681,-1.5199,1.4278;-4.2344,-.0709,1.6338;-4.912,.7593,.2182;-5.8846,-1.5152,.3095;-4.8169,-1.4327,-1.0935;-4.2885,-2.2649,.3833;3.1548,-2.3378,.2851;4.1746,-1.7848,1.6417;4.6298,-1.3712,-.0367;1.0974,3.5978,.2408;-.002,2.3511,-.4053;1.4101,2.9055,-1.3747; 0.000000 3.464537 0.000000 4.943706 2.104967 0.000000 5.768146 3.014118 1.602613 0.000000 4.716065 3.017140 1.598299 2.392900 0.000000 1.539866 3.938917 4.792222 5.568134 4.075357 0.000000 5.961765 2.951349 1.489421 2.628320 2.637015 5.905430 0.000000 1.852437 2.799280 4.414280 4.800591 4.539907 2.702657 5.613415 0.000000 2.789860 1.862772 3.037006 3.285866 3.272909 3.076888 4.356152 1.518711 0.000000 1.839769 5.119788 6.696875 7.347334 6.430512 2.704985 7.768817 2.779208 4.147056 0.000000 2.813630 5.523170 7.376951 7.995931 7.402866 4.060606 8.355059 3.240204 4.739955 1.524090 0.000000 6.728597 3.646083 2.649710 1.453659 3.795249 6.761954 3.167617 5.525791 4.097214 8.231039 8.666656 0.000000 4.369501 3.521124 2.663522 3.808216 1.457752 3.558030 3.304199 4.778506 3.865103 6.087947 7.175826 5.162743 0.000000 2.412588 3.761864 5.152843 5.293418 5.108054 2.962657 6.462803 1.093272 2.138494 2.721449 3.254714 6.018798 5.403094 0.000000 2.413013 2.960663 4.865944 5.266793 5.281907 3.611875 5.907742 1.092184 2.188397 3.058083 2.980203 5.756124 5.550845 1.782341 0.000000 2.913273 2.441746 2.929931 3.173262 2.628111 2.618452 4.354463 2.155143 1.090279 4.319889 5.212919 4.284517 3.177517 2.508566 3.080921 0.000000 3.751098 2.433242 3.344313 3.081497 3.777834 4.047185 4.674767 2.142400 1.089850 4.871106 5.307100 3.615489 4.651497 2.424026 2.563042 1.774411 0.000000 2.390410 5.461347 6.874846 7.319592 6.494194 2.813588 8.084711 2.859959 4.152739 1.093040 2.195712 8.224788 6.279319 2.389936 3.330695 4.200557 4.734364 0.000000 2.348197 5.793698 7.258862 8.041935 6.844928 2.880581 8.255360 3.721382 4.967850 1.092665 2.176997 9.018637 6.279830 3.723363 4.048811 4.999005 5.787132 1.775548 0.000000 3.764176 6.608483 8.436807 9.016043 8.395443 4.843634 9.437106 4.225630 5.738748 2.143443 1.093204 9.689799 8.128038 4.057588 3.992288 6.156603 6.253446 2.561849 2.475471 0.000000 2.983713 5.438921 7.375359 8.160204 7.515663 4.376485 8.187555 3.627917 5.026625 2.179847 1.093697 8.791572 7.197593 3.934933 3.205751 5.570505 5.676384 3.103559 2.556253 1.764955 0.000000 3.113775 5.242073 7.146734 7.593528 7.327892 4.405471 8.170029 2.873010 4.362117 2.183142 1.091751 8.125004 7.316193 2.801786 2.395847 4.987581 4.733792 2.525952 3.092202 1.764852 1.775486 0.000000 6.374315 3.236409 2.922478 2.101103 4.249794 6.650899 3.450628 5.045920 3.765481 7.793988 8.055939 1.092692 5.507424 5.587606 5.089933 4.226040 3.210583 7.845871 8.641115 9.076705 8.140441 7.444295 0.000000 7.326412 4.503938 3.525998 2.036862 4.400046 7.277399 4.166806 5.993908 4.586742 8.715223 9.172722 1.088115 5.836026 6.314035 6.272574 4.696528 3.921346 8.581891 9.542794 10.150585 9.404899 8.569651 1.785033 0.000000 7.450444 4.183685 2.927434 2.098051 4.154142 7.473236 2.912324 6.389535 4.963322 9.043073 9.471931 1.090968 5.444955 6.972059 6.580824 5.123886 4.603445 9.113508 9.780099 10.521084 9.505860 8.972860 1.792657 1.787459 0.000000 4.967762 4.521535 3.518928 4.399925 2.037391 3.871145 4.168646 5.456068 4.585345 6.545047 7.769725 5.814983 1.088182 5.925771 6.332343 3.721233 5.318624 6.620322 6.646112 8.654297 7.878217 7.962441 6.282233 6.356410 6.102991 0.000000 3.329700 3.192923 3.046206 4.219932 2.095916 2.547617 3.845907 3.976948 3.347740 5.034368 6.140206 5.537794 1.091044 4.620123 4.761730 2.722221 4.291581 5.285609 5.199107 7.075649 6.162364 6.348537 5.694516 6.224097 5.953601 1.783371 0.000000 4.959468 3.790355 2.853316 4.218453 2.105354 4.337071 2.967144 5.464024 4.570477 6.728681 7.717667 5.434278 1.091499 6.212027 6.102610 4.056358 5.361222 7.054850 6.863816 8.694366 7.594400 7.892906 5.769879 6.224180 5.517975 1.785236 1.800315 0.000000 C6H15O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5716,.4556,.2106;-.6026,-.7329,.9281;-2.365,.1922,.2431;-2.9597,-.6971,-.9501;-1.9568,1.4544,-.6484;2.1157,1.5828,-.7343;-3.2703,.4381,1.4;1.8001,-1.0877,-.4636;.3088,-.9073,-.6871;4.3127,.0808,-.2506;4.8916,-1.1085,.5066;-3.6562,-1.9391,-.6576;-1.2345,2.5829,-.0741;2.2785,-1.2937,-1.4248;2.0302,-1.8958,.2343;.1215,-.0199,-1.2921;-.0862,-1.78,-1.2067;4.3217,-.0571,-1.3349;4.8437,1.0054,-.0116;5.9585,-1.1854,.2809;4.79,-.9872,1.5888;4.421,-2.0494,.2148;-2.9915,-2.6363,-.1419;-3.9437,-2.3483,-1.624;-4.5426,-1.7419,-.0529;-1.312,3.3803,-.8106;-.1871,2.3151,.0728;-1.6964,2.8957,.8641; 1.1140396 0.2699943 0.2429855 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= 411 411 411 411 411 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 400 RedAO= T EigKep= 6.40D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 411 411 411 411 411 MxSgAt= 28 MxSgA2= 28. 1 2.35146006e+00 -2.51336952e+00 -7.41979256e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005991116 -0.007314147 -0.012766964 -0.002382761 -0.006417509 -0.009839117 -0.005141361 -0.001138246 0.006785581 0.000929438 0.005130800 0.003380083 0.005416723 0.000229367 0.005245718 0.005002054 0.016119755 0.009875753 0.008571237 0.001761868 -0.009627332 0.001974575 -0.006074552 0.004221074 0.000376909 -0.000544090 0.007516372 -0.007022852 -0.000339115 0.002051440 -0.001438047 -0.003629722 -0.001235583 0.007697529 -0.010835572 0.000029190 -0.008182168 0.010728118 -0.005209510 -0.001122135 0.001142503 0.000748479 -0.000767431 -0.000357438 -0.001758306 0.000667994 0.001725847 -0.000940793 0.000970989 -0.000938492 0.000006623 0.001184874 0.000283884 0.001096033 0.000636708 0.001316611 -0.000541700 -0.002069446 0.000212961 0.000474051 0.000340098 0.000422912 -0.002003231 0.000729327 -0.001301413 0.000764292 -0.002258686 -0.000190595 -0.000385598 -0.000256537 0.000813356 0.001568259 0.000343574 0.001458184 -0.001167095 0.001061298 0.000354744 0.001606552 -0.000999382 -0.001605537 0.001130697 0.001728593 -0.001014481 -0.001024969 0.016119755 0.004557181 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1676.61835346103 -1676.61835563258 -0.000002171547 -1676.61835562493 0.000000007649 -1676.61835566164 -0.000000036710 -1676.61835566263 -0.000000000990 -1676.61835566280 -0.000000000176 -1676.61835566282 -0.000000000020 -1676.61835566 7 1.672779339326e+03 -6.529037913633e+03 1.898830141504e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324271643 LenY= 11324100633 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) PT15535S 2024-09-23T19:47:17.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.704172 -0.047891 0.355860 -0.266187 -0.284099 -0.548335 -0.280588 -0.814049 -0.401980 -0.445231 -0.509571 -0.266320 -0.312504 0.260124 0.247652 0.265127 0.243413 0.231806 0.223501 0.172936 0.171022 0.167989 0.177871 0.185773 0.192949 0.185655 0.194723 0.196182 -0.00000 -88.95192 -88.86560 -77.19664 -19.16746 -19.16687 -19.10516 -19.09493 -10.22812 -10.22364 -10.22005 -10.21278 -10.20370 -10.17223 -8.02957 -7.95255 -6.67855 -5.99249 -5.99066 -5.98529 -5.91604 -5.91267 -5.90663 -4.84069 -4.84061 -4.83886 -1.09740 -1.04793 -1.01411 -0.98899 -0.83276 -0.80033 -0.75460 -0.73278 -0.69618 -0.68636 -0.63231 -0.58951 -0.57397 -0.52431 -0.50952 -0.49245 -0.48485 -0.47633 -0.46521 -0.46298 -0.44909 -0.44493 -0.44301 -0.41873 -0.40987 -0.40645 -0.39629 -0.38507 -0.37514 -0.37490 -0.36616 -0.35801 -0.34999 -0.33190 -0.31974 -0.31699 -0.31263 -0.28302 -0.26844 -0.24610 -0.01679 -0.00258 0.00090 0.01164 0.01274 0.02163 0.02538 0.02925 0.03514 0.03752 0.04189 0.04652 0.05271 0.05754 0.05879 0.06166 0.06430 0.07008 0.07645 0.08052 0.08520 0.09106 0.09294 0.09437 0.09629 0.10432 0.10768 0.11184 0.11680 0.12081 0.12491 0.13268 0.13439 0.14115 0.14322 0.14550 0.15102 0.15443 0.16014 0.16365 0.16513 0.17253 0.17800 0.17915 0.18427 0.18678 0.19570 0.20284 0.20475 0.20854 0.21115 0.21948 0.22115 0.22616 0.23380 0.24026 0.24835 0.25448 0.25704 0.26227 0.26797 0.27532 0.28316 0.28551 0.28745 0.29272 0.29604 0.30366 0.30784 0.31356 0.32141 0.32236 0.33062 0.33569 0.33855 0.34615 0.35028 0.35472 0.36265 0.37148 0.38138 0.38222 0.39259 0.40185 0.41141 0.41909 0.42096 0.42803 0.44019 0.45078 0.45893 0.47069 0.47623 0.47951 0.49449 0.50808 0.52506 0.52862 0.54331 0.54655 0.55082 0.56441 0.58205 0.60177 0.60961 0.61096 0.62228 0.63653 0.65044 0.65815 0.67193 0.67490 0.68283 0.68536 0.68719 0.69589 0.70432 0.71489 0.71920 0.73352 0.73933 0.74567 0.74997 0.77564 0.77723 0.78583 0.79590 0.80610 0.83735 0.85214 0.86337 0.87168 0.90070 0.90978 0.92102 0.93903 0.94441 0.97073 0.98439 0.99021 0.99753 1.02204 1.03356 1.03689 1.04845 1.06218 1.06750 1.09067 1.09664 1.09818 1.11335 1.14481 1.15212 1.16430 1.16919 1.17279 1.19344 1.19647 1.21568 1.22892 1.25079 1.25652 1.26758 1.31003 1.35062 1.38731 1.39107 1.40588 1.43974 1.44968 1.46093 1.46575 1.52873 1.53534 1.54064 1.54892 1.55333 1.55860 1.56559 1.56989 1.57691 1.58679 1.59103 1.59598 1.61355 1.62205 1.62511 1.63629 1.64997 1.65077 1.66583 1.68112 1.68530 1.69466 1.70245 1.70930 1.72011 1.73217 1.74794 1.77319 1.77754 1.78721 1.80077 1.80908 1.82549 1.86334 1.88551 1.90147 1.91300 1.93156 1.93975 1.98621 2.00489 2.01078 2.03354 2.05044 2.07130 2.08219 2.11517 2.12634 2.14101 2.14718 2.16067 2.17841 2.19364 2.21461 2.27062 2.29861 2.30780 2.34233 2.42925 2.44079 2.45442 2.48378 2.49213 2.49332 2.50704 2.51396 2.51636 2.53122 2.54115 2.54796 2.56071 2.57651 2.57962 2.58489 2.59247 2.59830 2.61054 2.63186 2.63692 2.65664 2.68668 2.72227 2.77000 2.77663 2.78520 2.80538 2.81060 2.83797 2.85626 2.86804 2.87664 2.88578 2.90710 2.93669 2.94930 2.96782 2.97408 2.98775 2.99055 3.03190 3.04526 3.06270 3.08478 3.08744 3.10859 3.13730 3.22179 3.25589 3.26571 3.31543 3.42171 3.48204 3.57095 3.71096 3.73704 3.78219 3.78313 3.80022 3.80776 3.81060 3.81643 3.82224 3.98498 4.01317 4.08573 4.15570 4.99848 5.00874 5.03946 5.05747 5.06173 5.07649 5.11217 5.12108 5.15959 5.24912 5.42302 5.48122 7.24168 7.94905 8.03486 13.91817 13.96607 14.06704 17.35659 17.38362 17.39163 17.42651 17.46365 17.51740 23.83078 23.83506 23.84792 23.90463 23.91590 23.95577 49.86822 49.88741 49.91161 49.92739 163.34176 189.14106 189.18906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.690179 -0.074277 0.398413 -0.288969 -0.314778 -0.557103 -0.304150 -0.797958 -0.396556 -0.418642 -0.515331 -0.261953 -0.303574 0.259770 0.251538 0.265540 0.243702 0.232457 0.222694 0.173594 0.171549 0.170135 0.181612 0.187609 0.195023 0.188255 0.205430 0.195788 0.00000 2.65105886e+00 -2.60087697e+00 -7.99608661e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7383 -6.6108 -2.0324 9.6560 -89.5077 -93.0452 -110.3946 -2.0904 11.3513 6.7539 8.1415 4.6039 -12.7454 -2.0904 11.3513 6.7539 129.8979 1.1653 -15.7094 -38.8702 -68.1626 -31.5922 17.3302 -8.0216 -2.1146 5.6645 -4082.1801 -922.2272 -445.8124 129.9065 156.1093 -19.9117 23.0407 33.8617 9.5287 -869.1876 -908.7740 -237.0721 33.2135 35.3303 5.0537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1676.6183557 6.163E-9 9.368E-6 6.851644,2.1050442,-8.9566882,2.5327442,7.4715836,-6.315769 C01 [X(C6H15O4P1S2)] -2.4047697 -2.6196386 1.3366468 -0.000016808 -0.000021976 -0.000006074 0.000004571 0.000002739 -0.000002563 0.000015116 -0.000009885 -0.000020710 -0.000007003 0.000020007 -0.000004302 -0.000019213 0.000024447 0.000019566 0.000005743 0.000007257 0.000009444 -0.000011343 0.000007690 0.000008110 0.000005010 0.000005669 0.000001329 -0.000005352 0.000001969 0.000003910 0.000012572 0.000011900 0.000011756 0.000005608 -0.000004062 -0.000001257 0.000016740 -0.000018893 -0.000015137 0.000002734 -0.000009186 -0.000002212 0.000007461 -0.000010068 -0.000001668 0.000004371 -0.000003428 -0.000003610 -0.000001655 -0.000005724 -0.000001263 -0.000000410 -0.000009198 -0.000008933 -0.000004468 -0.000011597 0.000003078 -0.000007514 -0.000006814 0.000007370 0.000001124 -0.000006942 -0.000002485 0.000000784 -0.000001743 -0.000004185 0.000003519 -0.000005823 -0.000004551 -0.000000198 0.000005626 -0.000009399 0.000000158 0.000003426 -0.000008026 0.000000079 0.000011462 -0.000005983 -0.000005111 0.000005719 0.000012409 -0.000006037 0.000007478 0.000015536 -0.000000479 0.000009952 0.000009850 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6249,.3245,-.0887;.5748,-.7559,-.8619;2.3063,.3636,-.4384;3.0359,-.3094,.8199;1.8659,1.7118,.2985;-2.1921,1.6001,.6576;3.118,.4985,-1.6799;-1.7053,-1.0573,.7338;-.2195,-.7556,.823;-4.3029,-.0876,.5431;-4.842,-1.4055,-.0004;3.7992,-1.535,.6514;1.0309,2.701,-.3719;-2.107,-1.1541,1.746;-1.9205,-1.9686,.1717;-.0583,.2185,1.2856;.2681,-1.5199,1.4278;-4.2344,-.0709,1.6338;-4.912,.7593,.2182;-5.8846,-1.5152,.3095;-4.8169,-1.4327,-1.0935;-4.2885,-2.2649,.3833;3.1548,-2.3378,.2851;4.1746,-1.7848,1.6417;4.6298,-1.3712,-.0367;1.0974,3.5978,.2408;-.002,2.3511,-.4053;1.4101,2.9055,-1.3747; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Oxydemeton-methyl CONF372 octanol EM64L-G16RevC.01 78 C1[X(C6H15O4PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6249,.3245,-.0887;.5748,-.7559,-.8619;2.3063,.3636,-.4384;3.0359,-.3094,.8199;1.8659,1.7118,.2985;-2.1921,1.6001,.6576;3.118,.4985,-1.6799;-1.7053,-1.0573,.7338;-.2195,-.7556,.823;-4.3029,-.0876,.5431;-4.842,-1.4055,-.0004;3.7992,-1.535,.6514;1.0309,2.701,-.3719;-2.107,-1.1541,1.746;-1.9205,-1.9686,.1717;-.0583,.2185,1.2856;.2681,-1.5199,1.4278;-4.2344,-.0709,1.6338;-4.912,.7593,.2182;-5.8846,-1.5152,.3095;-4.8169,-1.4327,-1.0935;-4.2885,-2.2649,.3833;3.1548,-2.3378,.2851;4.1746,-1.7848,1.6417;4.6298,-1.3712,-.0367;1.0974,3.5978,.2408;-.002,2.3511,-.4053;1.4101,2.9055,-1.3747; Optimization Oxydemeton-methyl CONF372 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 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 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 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 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 R27 1 1 1 2 2 3 3 3 4 5 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 10 3 9 4 5 7 12 13 9 14 15 16 17 11 18 19 20 21 22 23 24 25 26 27 28 1.5399 1.8524 1.8398 2.105 1.8628 1.6026 1.5983 1.4894 1.4537 1.4578 1.5187 1.0933 1.0922 1.0903 1.0898 1.5241 1.093 1.0927 1.0932 1.0937 1.0918 1.0927 1.0881 1.091 1.0882 1.091 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 6 8 3 2 2 2 4 4 5 3 3 1 1 1 9 9 14 2 2 2 8 8 16 1 1 1 11 11 18 10 10 10 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 1 1 1 2 3 3 3 3 3 3 4 5 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 13 13 13 13 13 13 8 10 10 9 4 5 7 5 7 7 12 13 9 14 15 14 15 15 8 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 105.261 105.9921 97.653 99.7095 108.0067 108.3441 109.1911 96.7602 116.3821 117.2627 120.1395 121.2118 111.3156 107.1418 107.225 108.8232 112.8783 109.2828 111.3465 108.7179 108.1228 110.3096 109.3277 108.9578 113.1968 106.3855 103.453 113.0324 111.5345 108.6515 108.8458 111.7011 112.0874 107.6189 107.7493 108.6647 110.4037 105.6181 110.263 109.8735 110.3583 110.2257 105.3865 109.7989 110.5318 109.8399 109.9766 111.1507 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 6 6 6 10 10 10 6 6 6 8 8 8 9 9 9 3 3 3 2 5 7 2 4 7 3 3 3 3 3 3 1 1 1 14 14 14 15 15 15 1 1 1 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 9 9 9 4 4 4 5 5 5 12 12 12 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 14 15 9 14 15 11 18 19 11 18 19 4 5 7 8 16 17 12 12 12 13 13 13 23 24 25 26 27 28 2 16 17 2 16 17 2 16 17 20 21 22 20 21 22 20 21 22 -51.1575 67.7106 -175.0677 -160.1111 -41.243 75.9787 -174.8243 -50.0957 64.3036 -66.4766 58.252 172.6513 52.6978 -51.0815 -179.8665 159.6645 37.9364 -80.2158 76.2835 -171.8911 -46.8823 -63.2101 -174.757 60.8776 -60.5745 -179.2984 61.633 -166.0953 75.6628 -47.3161 -68.2088 52.5903 172.3857 173.9341 -65.2668 54.5286 52.4326 173.2316 -66.9729 -172.5064 -53.8169 68.4062 66.4505 -174.86 -52.6369 -56.3256 62.364 -175.4129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00174 0.00215 0.00233 0.00288 0.00407 0.00575 0.00673 0.00980 0.02055 0.03697 0.03885 0.03973 0.04044 0.04246 0.04483 0.04521 0.05719 0.06649 0.07216 0.08301 0.08363 0.08394 0.08402 0.08604 0.08749 0.09511 0.10085 0.10407 0.10550 0.11316 0.12108 0.12135 0.12414 0.12964 0.13497 0.13762 0.14094 0.14177 0.15489 0.15641 0.15937 0.16403 0.16750 0.17898 0.18225 0.18785 0.18885 0.18957 0.19598 0.20118 0.22242 0.24383 0.28392 0.29965 0.30724 0.32063 0.32685 0.33280 0.33346 0.33512 0.33596 0.33668 0.33732 0.33915 0.33987 0.34156 0.34301 0.34345 0.34580 0.34850 0.35119 0.35380 0.36247 0.37865 0.39803 0.40573 0.58378 Angle between quadratic step and forces= 74.15 degrees. 1 2 0.00060078 0.00000026 0.00000018 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 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.90992 3.50060 3.47666 3.97781 3.52013 3.02850 3.02035 2.81460 2.74702 2.75475 2.86995 2.06598 2.06393 2.06033 2.05952 2.88011 2.06555 2.06484 2.06586 2.06679 2.06311 2.06489 2.05624 2.06163 2.05637 2.06178 2.06263 1.83715 1.84991 1.70437 1.74026 1.88507 1.89096 1.90574 1.68878 2.03125 2.04662 2.09683 2.11555 1.94282 1.86998 1.87143 1.89932 1.97010 1.90735 1.94336 1.89748 1.88710 1.92527 1.90813 1.90167 1.97566 1.85678 1.80560 1.97279 1.94665 1.89633 1.89972 1.94955 1.95629 1.87830 1.88058 1.89656 1.92691 1.84338 1.92445 1.91765 1.92612 1.92380 1.83934 1.91635 1.92914 1.91707 1.91945 1.93995 -0.89287 1.18177 -3.05551 -2.79447 -0.71983 1.32608 -3.05126 -0.87434 1.12231 -1.16024 1.01669 3.01333 0.91975 -0.89154 -3.13926 2.78667 0.66211 -1.40003 1.33140 -3.00007 -0.81825 -1.10322 -3.05008 1.06251 -1.05722 -3.12935 1.07570 -2.89891 1.32057 -0.82582 -1.19047 0.91787 3.00870 3.03572 -1.13912 0.95170 0.91512 3.02346 -1.16890 -3.01081 -0.93928 1.19391 1.15978 -3.05188 -0.91869 -0.98307 1.08846 -3.06153 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00001 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 0.00001 -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 -0.00002 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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00003 -0.00000 -0.00007 -0.00000 0.00002 -0.00002 0.00008 -0.00002 0.00009 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00009 0.00001 0.00005 0.00001 0.00001 -0.00004 -0.00000 0.00004 -0.00001 -0.00003 -0.00014 0.00005 0.00007 -0.00001 -0.00004 -0.00004 -0.00002 0.00005 -0.00001 -0.00004 0.00001 -0.00006 0.00006 -0.00020 0.00017 0.00009 -0.00002 -0.00003 0.00002 0.00003 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00000 -0.00005 -0.00007 0.00001 0.00006 0.00004 0.00002 -0.00007 0.00003 -0.00002 -0.00005 0.00009 0.00010 0.00011 0.00012 -0.00001 0.00001 0.00002 -0.00028 -0.00031 -0.00019 -0.00025 -0.00028 -0.00015 0.00004 0.00004 0.00007 -0.00056 -0.00059 -0.00063 -0.00019 -0.00018 -0.00017 -0.00089 -0.00091 -0.00095 0.00089 0.00091 0.00092 0.00143 0.00148 0.00139 0.00021 0.00023 0.00027 0.00012 0.00014 0.00019 0.00021 0.00023 0.00027 0.00024 0.00023 0.00021 0.00018 0.00017 0.00015 0.00019 0.00018 0.00016 0.00003 -0.00000 -0.00007 -0.00000 0.00002 -0.00002 0.00008 -0.00002 0.00009 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00009 0.00001 0.00005 0.00001 0.00001 -0.00004 -0.00000 0.00004 -0.00001 -0.00003 -0.00014 0.00005 0.00007 -0.00001 -0.00004 -0.00004 -0.00002 0.00005 -0.00001 -0.00004 0.00001 -0.00006 0.00006 -0.00020 0.00017 0.00009 -0.00002 -0.00003 0.00002 0.00003 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00000 -0.00005 -0.00007 0.00001 0.00006 0.00004 0.00002 -0.00007 0.00003 -0.00002 -0.00005 0.00009 0.00010 0.00011 0.00012 -0.00001 0.00001 0.00002 -0.00028 -0.00031 -0.00019 -0.00025 -0.00028 -0.00015 0.00004 0.00004 0.00007 -0.00056 -0.00059 -0.00063 -0.00019 -0.00018 -0.00017 -0.00089 -0.00091 -0.00095 0.00089 0.00091 0.00092 0.00143 0.00148 0.00139 0.00021 0.00023 0.00027 0.00012 0.00014 0.00019 0.00021 0.00023 0.00027 0.00024 0.00023 0.00021 0.00018 0.00017 0.00015 0.00019 0.00018 0.00016 2.90996 3.50060 3.47659 3.97781 3.52015 3.02848 3.02042 2.81458 2.74711 2.75474 2.86992 2.06598 2.06393 2.06031 2.05952 2.88015 2.06554 2.06484 2.06585 2.06680 2.06312 2.06489 2.05623 2.06162 2.05639 2.06178 2.06264 1.83716 1.85000 1.70438 1.74031 1.88508 1.89097 1.90570 1.68878 2.03129 2.04661 2.09680 2.11541 1.94288 1.87005 1.87142 1.89928 1.97005 1.90732 1.94341 1.89747 1.88705 1.92527 1.90807 1.90173 1.97545 1.85695 1.80568 1.97277 1.94661 1.89635 1.89975 1.94955 1.95629 1.87828 1.88059 1.89654 1.92690 1.84334 1.92438 1.91767 1.92618 1.92385 1.83936 1.91628 1.92918 1.91705 1.91940 1.94003 -0.89277 1.18189 -3.05539 -2.79447 -0.71982 1.32610 -3.05154 -0.87465 1.12212 -1.16048 1.01641 3.01318 0.91979 -0.89150 -3.13919 2.78611 0.66152 -1.40066 1.33121 -3.00024 -0.81842 -1.10412 -3.05099 1.06157 -1.05633 -3.12844 1.07662 -2.89748 1.32205 -0.82443 -1.19026 0.91810 3.00897 3.03584 -1.13898 0.95189 0.91533 3.02369 -1.16863 -3.01057 -0.93905 1.19412 1.15996 -3.05171 -0.91854 -0.98288 1.08864 -3.06137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001900 0.000601 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.865244e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 413 A 400 A 400 630 413 65 65 1280.8355540999 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0292481473 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.464537 0.000000 4.943706 2.104967 0.000000 5.768146 3.014118 1.602613 0.000000 4.716065 3.017140 1.598299 2.392900 0.000000 1.539866 3.938917 4.792222 5.568134 4.075357 0.000000 5.961765 2.951349 1.489421 2.628320 2.637015 5.905430 0.000000 1.852437 2.799280 4.414280 4.800591 4.539907 2.702657 5.613415 0.000000 2.789860 1.862772 3.037006 3.285866 3.272909 3.076888 4.356152 1.518711 0.000000 1.839769 5.119788 6.696875 7.347334 6.430512 2.704985 7.768817 2.779208 4.147056 0.000000 2.813630 5.523170 7.376951 7.995931 7.402866 4.060606 8.355059 3.240204 4.739955 1.524090 0.000000 6.728597 3.646083 2.649710 1.453659 3.795249 6.761954 3.167617 5.525791 4.097214 8.231039 8.666656 0.000000 4.369501 3.521124 2.663522 3.808216 1.457752 3.558030 3.304199 4.778506 3.865103 6.087947 7.175826 5.162743 0.000000 2.412588 3.761864 5.152843 5.293418 5.108054 2.962657 6.462803 1.093272 2.138494 2.721449 3.254714 6.018798 5.403094 0.000000 2.413013 2.960663 4.865944 5.266793 5.281907 3.611875 5.907742 1.092184 2.188397 3.058083 2.980203 5.756124 5.550845 1.782341 0.000000 2.913273 2.441746 2.929931 3.173262 2.628111 2.618452 4.354463 2.155143 1.090279 4.319889 5.212919 4.284517 3.177517 2.508566 3.080921 0.000000 3.751098 2.433242 3.344313 3.081497 3.777834 4.047185 4.674767 2.142400 1.089850 4.871106 5.307100 3.615489 4.651497 2.424026 2.563042 1.774411 0.000000 2.390410 5.461347 6.874846 7.319592 6.494194 2.813588 8.084711 2.859959 4.152739 1.093040 2.195712 8.224788 6.279319 2.389936 3.330695 4.200557 4.734364 0.000000 2.348197 5.793698 7.258862 8.041935 6.844928 2.880581 8.255360 3.721382 4.967850 1.092665 2.176997 9.018637 6.279830 3.723363 4.048811 4.999005 5.787132 1.775548 0.000000 3.764176 6.608483 8.436807 9.016043 8.395443 4.843634 9.437106 4.225630 5.738748 2.143443 1.093204 9.689799 8.128038 4.057588 3.992288 6.156603 6.253446 2.561849 2.475471 0.000000 2.983713 5.438921 7.375359 8.160204 7.515663 4.376485 8.187555 3.627917 5.026625 2.179847 1.093697 8.791572 7.197593 3.934933 3.205751 5.570505 5.676384 3.103559 2.556253 1.764955 0.000000 3.113775 5.242073 7.146734 7.593528 7.327892 4.405471 8.170029 2.873010 4.362117 2.183142 1.091751 8.125004 7.316193 2.801786 2.395847 4.987581 4.733792 2.525952 3.092202 1.764852 1.775486 0.000000 6.374315 3.236409 2.922478 2.101103 4.249794 6.650899 3.450628 5.045920 3.765481 7.793988 8.055939 1.092692 5.507424 5.587606 5.089933 4.226040 3.210583 7.845871 8.641115 9.076705 8.140441 7.444295 0.000000 7.326412 4.503938 3.525998 2.036862 4.400046 7.277399 4.166806 5.993908 4.586742 8.715223 9.172722 1.088115 5.836026 6.314035 6.272574 4.696528 3.921346 8.581891 9.542794 10.150585 9.404899 8.569651 1.785033 0.000000 7.450444 4.183685 2.927434 2.098051 4.154142 7.473236 2.912324 6.389535 4.963322 9.043073 9.471931 1.090968 5.444955 6.972059 6.580824 5.123886 4.603445 9.113508 9.780099 10.521084 9.505860 8.972860 1.792657 1.787459 0.000000 4.967762 4.521535 3.518928 4.399925 2.037391 3.871145 4.168646 5.456068 4.585345 6.545047 7.769725 5.814983 1.088182 5.925771 6.332343 3.721233 5.318624 6.620322 6.646112 8.654297 7.878217 7.962441 6.282233 6.356410 6.102991 0.000000 3.329700 3.192923 3.046206 4.219932 2.095916 2.547617 3.845907 3.976948 3.347740 5.034368 6.140206 5.537794 1.091044 4.620123 4.761730 2.722221 4.291581 5.285609 5.199107 7.075649 6.162364 6.348537 5.694516 6.224097 5.953601 1.783371 0.000000 4.959468 3.790355 2.853316 4.218453 2.105354 4.337071 2.967144 5.464024 4.570477 6.728681 7.717667 5.434278 1.091499 6.212027 6.102610 4.056358 5.361222 7.054850 6.863816 8.694366 7.594400 7.892906 5.769879 6.224180 5.517975 1.785236 1.800315 0.000000 C6H15O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5716,.4556,.2106;-.6026,-.7329,.9281;-2.365,.1922,.2431;-2.9597,-.6971,-.9501;-1.9568,1.4544,-.6484;2.1157,1.5828,-.7343;-3.2703,.4381,1.4;1.8001,-1.0877,-.4636;.3088,-.9073,-.6871;4.3127,.0808,-.2506;4.8916,-1.1085,.5066;-3.6562,-1.9391,-.6576;-1.2345,2.5829,-.0741;2.2785,-1.2937,-1.4248;2.0302,-1.8958,.2343;.1215,-.0199,-1.2921;-.0862,-1.78,-1.2067;4.3217,-.0571,-1.3349;4.8437,1.0054,-.0116;5.9585,-1.1854,.2809;4.79,-.9872,1.5888;4.421,-2.0494,.2148;-2.9915,-2.6363,-.1419;-3.9437,-2.3483,-1.624;-4.5426,-1.7419,-.0529;-1.312,3.3803,-.8106;-.1871,2.3151,.0728;-1.6964,2.8957,.8641; 1.1140396 0.2699943 0.2429855 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= 400 RedAO= T EigKep= 6.40D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 411 411 411 411 411 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1676.61835566286 -1676.61835566 1 1.672779334785e+03 -6.529037908389e+03 1.898830140801e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324271643 LenY= 11324100633 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8653 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3251554223. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.50D-14 1.15D-09 XBig12= 1.31D+02 2.20D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.50D-14 1.15D-09 XBig12= 1.85D+01 5.45D-01. 84 vectors produced by pass 2 Test12= 2.50D-14 1.15D-09 XBig12= 3.27D-01 5.33D-02. 84 vectors produced by pass 3 Test12= 2.50D-14 1.15D-09 XBig12= 1.03D-03 3.62D-03. 84 vectors produced by pass 4 Test12= 2.50D-14 1.15D-09 XBig12= 3.15D-06 1.51D-04. 71 vectors produced by pass 5 Test12= 2.50D-14 1.15D-09 XBig12= 5.18D-09 4.80D-06. 13 vectors produced by pass 6 Test12= 2.50D-14 1.15D-09 XBig12= 6.24D-12 1.71D-07. 3 vectors produced by pass 7 Test12= 2.50D-14 1.15D-09 XBig12= 7.14D-15 9.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 507 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.844 -4.925 192.436 -3.333 -1.064 167.585 228.361 -9.876 210.621 -2.997 -3.908 197.303 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7570.100S 2024-09-23T20:03:09.000 -88.95192 -88.86560 -77.19664 -19.16746 -19.16687 -19.10516 -19.09493 -10.22812 -10.22364 -10.22005 -10.21278 -10.20370 -10.17223 -8.02957 -7.95255 -6.67855 -5.99249 -5.99066 -5.98529 -5.91604 -5.91267 -5.90663 -4.84069 -4.84061 -4.83886 -1.09740 -1.04793 -1.01411 -0.98899 -0.83276 -0.80033 -0.75460 -0.73278 -0.69618 -0.68636 -0.63231 -0.58951 -0.57397 -0.52431 -0.50952 -0.49245 -0.48485 -0.47633 -0.46521 -0.46298 -0.44909 -0.44493 -0.44301 -0.41873 -0.40987 -0.40645 -0.39629 -0.38507 -0.37514 -0.37490 -0.36616 -0.35801 -0.34999 -0.33190 -0.31974 -0.31699 -0.31263 -0.28302 -0.26844 -0.24610 -0.01679 -0.00258 0.00090 0.01164 0.01274 0.02163 0.02538 0.02925 0.03514 0.03752 0.04189 0.04652 0.05271 0.05754 0.05879 0.06166 0.06430 0.07008 0.07645 0.08052 0.08520 0.09106 0.09294 0.09437 0.09629 0.10432 0.10768 0.11184 0.11680 0.12081 0.12491 0.13268 0.13439 0.14115 0.14322 0.14550 0.15102 0.15443 0.16014 0.16365 0.16513 0.17253 0.17800 0.17915 0.18427 0.18678 0.19570 0.20284 0.20475 0.20854 0.21115 0.21948 0.22115 0.22616 0.23380 0.24026 0.24835 0.25448 0.25704 0.26227 0.26797 0.27532 0.28316 0.28551 0.28745 0.29272 0.29604 0.30366 0.30784 0.31356 0.32141 0.32236 0.33062 0.33569 0.33855 0.34615 0.35028 0.35472 0.36265 0.37148 0.38138 0.38222 0.39259 0.40185 0.41141 0.41909 0.42096 0.42803 0.44019 0.45078 0.45893 0.47069 0.47623 0.47951 0.49449 0.50808 0.52506 0.52862 0.54331 0.54655 0.55082 0.56441 0.58205 0.60177 0.60961 0.61096 0.62228 0.63653 0.65044 0.65815 0.67193 0.67490 0.68283 0.68536 0.68719 0.69589 0.70432 0.71489 0.71920 0.73352 0.73933 0.74567 0.74997 0.77564 0.77723 0.78583 0.79590 0.80610 0.83735 0.85214 0.86337 0.87168 0.90070 0.90978 0.92102 0.93903 0.94441 0.97073 0.98439 0.99021 0.99753 1.02204 1.03356 1.03689 1.04845 1.06218 1.06750 1.09067 1.09664 1.09818 1.11335 1.14481 1.15212 1.16430 1.16919 1.17280 1.19344 1.19647 1.21568 1.22892 1.25079 1.25652 1.26758 1.31003 1.35062 1.38731 1.39107 1.40588 1.43974 1.44968 1.46093 1.46575 1.52873 1.53534 1.54064 1.54892 1.55333 1.55860 1.56559 1.56989 1.57691 1.58679 1.59103 1.59598 1.61355 1.62205 1.62511 1.63629 1.64997 1.65077 1.66583 1.68112 1.68530 1.69466 1.70245 1.70930 1.72011 1.73217 1.74794 1.77319 1.77754 1.78721 1.80077 1.80908 1.82549 1.86334 1.88551 1.90147 1.91300 1.93156 1.93975 1.98621 2.00489 2.01078 2.03354 2.05044 2.07130 2.08219 2.11517 2.12634 2.14101 2.14718 2.16067 2.17841 2.19364 2.21461 2.27062 2.29861 2.30780 2.34233 2.42925 2.44079 2.45442 2.48378 2.49213 2.49332 2.50704 2.51396 2.51636 2.53122 2.54115 2.54796 2.56071 2.57651 2.57962 2.58489 2.59247 2.59830 2.61054 2.63186 2.63692 2.65664 2.68668 2.72227 2.77000 2.77663 2.78520 2.80538 2.81060 2.83797 2.85626 2.86804 2.87664 2.88578 2.90710 2.93669 2.94930 2.96782 2.97408 2.98775 2.99055 3.03190 3.04526 3.06270 3.08478 3.08744 3.10859 3.13730 3.22179 3.25589 3.26571 3.31543 3.42171 3.48204 3.57095 3.71096 3.73704 3.78219 3.78313 3.80022 3.80776 3.81060 3.81643 3.82224 3.98498 4.01317 4.08573 4.15570 4.99848 5.00874 5.03946 5.05747 5.06173 5.07649 5.11217 5.12108 5.15959 5.24912 5.42302 5.48122 7.24168 7.94905 8.03486 13.91817 13.96607 14.06704 17.35659 17.38362 17.39163 17.42651 17.46365 17.51740 23.83078 23.83506 23.84792 23.90463 23.91590 23.95577 49.86822 49.88741 49.91161 49.92739 163.34176 189.14106 189.18906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.690179 -0.074277 0.398412 -0.288969 -0.314777 -0.557103 -0.304150 -0.797958 -0.396555 -0.418643 -0.515331 -0.261953 -0.303574 0.259770 0.251537 0.265540 0.243702 0.232457 0.222694 0.173594 0.171549 0.170135 0.181612 0.187609 0.195023 0.188255 0.205430 0.195788 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S P O O O O C C C C C C 0.690179 -0.074277 0.398412 -0.288969 -0.314777 -0.557103 -0.304150 -0.286650 0.112686 0.036509 -0.000052 0.302291 0.285900 0.00000 2.65105812e+00 -2.60087668e+00 -7.99608377e-01 2.27843546e+02 -4.92505483e+00 1.92435940e+02 -3.33269267e+00 -1.06376478e+00 1.67585498e+02 -16.4145 -13.9550 -0.0031 -0.0011 -0.0002 8.3179 22.7860 33.5271 42.9299 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9182 32.6274 42.4716 66.6904 88.1469 93.2532 94.1785 111.8460 121.1404 133.3618 158.0931 177.4333 195.9116 220.0266 224.3036 278.8440 284.0156 299.7497 345.0340 370.5675 382.9126 401.8336 457.4208 468.4994 536.2927 594.1182 646.1996 659.3318 757.7880 789.4914 790.8822 876.7060 923.1869 962.7225 986.2299 995.5473 1045.2987 1058.0257 1062.9104 1075.8629 1152.4372 1170.4730 1177.7303 1190.7517 1191.9734 1213.2454 1218.7307 1255.6146 1296.0509 1313.0349 1336.5152 1415.3667 1450.5175 1457.1757 1468.7312 1475.3549 1478.6944 1481.5010 1482.2966 1483.8322 1484.8768 1490.5273 1491.6472 3035.6939 3043.5947 3046.7723 3050.7734 3056.4584 3078.2832 3095.7800 3102.7857 3118.1892 3121.4094 3125.1788 3134.3939 3136.1220 3157.2762 3157.8268 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1676.6183557 3.188E-9 9.373E-6 0.2197714 0.2378155 -1676.3805402 -1676.379596 -1676.4469924 6.8516444,2.1050417,-8.9566861,2.5327481,7.4715819,-6.3157702 C01 [X(C6H15O4P1S2)] -2.404769 -2.6196383 1.3366464 0.8560497 0.2824543 -0.0165387 0.2343555 1.4959986 0.0467923 0.0656743 0.392197 0.6052828 -0.884426 -0.2285898 0.0931604 -0.270419 -0.4331894 0.0470703 0.1177152 0.0763839 -0.2485904 3.5499263 0.0934986 -0.2206459 0.2832614 3.006995 -0.2574154 0.2242855 -0.0523854 2.5023338 -1.526964 0.5254718 -0.2931013 0.5931179 -1.4106077 0.3105186 -0.6433534 0.3673252 -1.084715 -1.1311783 0.4691868 -0.0342781 0.3285189 -2.0161723 -0.0068914 -0.0838491 -0.2329784 -0.8187568 -0.9112415 -0.2556382 0.0222386 -0.258298 -1.5086079 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Gaussian 16 23-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C6H15O4PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6249,.3245,-.0887;.5748,-.7559,-.8619;2.3063,.3636,-.4384;3.0359,-.3094,.8199;1.8659,1.7118,.2985;-2.1921,1.6001,.6576;3.118,.4985,-1.6799;-1.7053,-1.0573,.7338;-.2195,-.7556,.823;-4.3029,-.0876,.5431;-4.842,-1.4055,-.0004;3.7992,-1.535,.6514;1.0309,2.701,-.3719;-2.107,-1.1541,1.746;-1.9205,-1.9686,.1717;-.0583,.2185,1.2856;.2681,-1.5199,1.4278;-4.2344,-.0709,1.6338;-4.912,.7593,.2182;-5.8846,-1.5152,.3095;-4.8169,-1.4327,-1.0935;-4.2885,-2.2649,.3833;3.1548,-2.3378,.2851;4.1746,-1.7848,1.6417;4.6298,-1.3712,-.0367;1.0974,3.5978,.2408;-.002,2.3511,-.4053;1.4101,2.9055,-1.3747; 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 Oxydemeton-methyl CONF372 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 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 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 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 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 413 A 400 A 400 630 413 65 65 1280.8355540999 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0292481473 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.464537 0.000000 4.943706 2.104967 0.000000 5.768146 3.014118 1.602613 0.000000 4.716065 3.017140 1.598299 2.392900 0.000000 1.539866 3.938917 4.792222 5.568134 4.075357 0.000000 5.961765 2.951349 1.489421 2.628320 2.637015 5.905430 0.000000 1.852437 2.799280 4.414280 4.800591 4.539907 2.702657 5.613415 0.000000 2.789860 1.862772 3.037006 3.285866 3.272909 3.076888 4.356152 1.518711 0.000000 1.839769 5.119788 6.696875 7.347334 6.430512 2.704985 7.768817 2.779208 4.147056 0.000000 2.813630 5.523170 7.376951 7.995931 7.402866 4.060606 8.355059 3.240204 4.739955 1.524090 0.000000 6.728597 3.646083 2.649710 1.453659 3.795249 6.761954 3.167617 5.525791 4.097214 8.231039 8.666656 0.000000 4.369501 3.521124 2.663522 3.808216 1.457752 3.558030 3.304199 4.778506 3.865103 6.087947 7.175826 5.162743 0.000000 2.412588 3.761864 5.152843 5.293418 5.108054 2.962657 6.462803 1.093272 2.138494 2.721449 3.254714 6.018798 5.403094 0.000000 2.413013 2.960663 4.865944 5.266793 5.281907 3.611875 5.907742 1.092184 2.188397 3.058083 2.980203 5.756124 5.550845 1.782341 0.000000 2.913273 2.441746 2.929931 3.173262 2.628111 2.618452 4.354463 2.155143 1.090279 4.319889 5.212919 4.284517 3.177517 2.508566 3.080921 0.000000 3.751098 2.433242 3.344313 3.081497 3.777834 4.047185 4.674767 2.142400 1.089850 4.871106 5.307100 3.615489 4.651497 2.424026 2.563042 1.774411 0.000000 2.390410 5.461347 6.874846 7.319592 6.494194 2.813588 8.084711 2.859959 4.152739 1.093040 2.195712 8.224788 6.279319 2.389936 3.330695 4.200557 4.734364 0.000000 2.348197 5.793698 7.258862 8.041935 6.844928 2.880581 8.255360 3.721382 4.967850 1.092665 2.176997 9.018637 6.279830 3.723363 4.048811 4.999005 5.787132 1.775548 0.000000 3.764176 6.608483 8.436807 9.016043 8.395443 4.843634 9.437106 4.225630 5.738748 2.143443 1.093204 9.689799 8.128038 4.057588 3.992288 6.156603 6.253446 2.561849 2.475471 0.000000 2.983713 5.438921 7.375359 8.160204 7.515663 4.376485 8.187555 3.627917 5.026625 2.179847 1.093697 8.791572 7.197593 3.934933 3.205751 5.570505 5.676384 3.103559 2.556253 1.764955 0.000000 3.113775 5.242073 7.146734 7.593528 7.327892 4.405471 8.170029 2.873010 4.362117 2.183142 1.091751 8.125004 7.316193 2.801786 2.395847 4.987581 4.733792 2.525952 3.092202 1.764852 1.775486 0.000000 6.374315 3.236409 2.922478 2.101103 4.249794 6.650899 3.450628 5.045920 3.765481 7.793988 8.055939 1.092692 5.507424 5.587606 5.089933 4.226040 3.210583 7.845871 8.641115 9.076705 8.140441 7.444295 0.000000 7.326412 4.503938 3.525998 2.036862 4.400046 7.277399 4.166806 5.993908 4.586742 8.715223 9.172722 1.088115 5.836026 6.314035 6.272574 4.696528 3.921346 8.581891 9.542794 10.150585 9.404899 8.569651 1.785033 0.000000 7.450444 4.183685 2.927434 2.098051 4.154142 7.473236 2.912324 6.389535 4.963322 9.043073 9.471931 1.090968 5.444955 6.972059 6.580824 5.123886 4.603445 9.113508 9.780099 10.521084 9.505860 8.972860 1.792657 1.787459 0.000000 4.967762 4.521535 3.518928 4.399925 2.037391 3.871145 4.168646 5.456068 4.585345 6.545047 7.769725 5.814983 1.088182 5.925771 6.332343 3.721233 5.318624 6.620322 6.646112 8.654297 7.878217 7.962441 6.282233 6.356410 6.102991 0.000000 3.329700 3.192923 3.046206 4.219932 2.095916 2.547617 3.845907 3.976948 3.347740 5.034368 6.140206 5.537794 1.091044 4.620123 4.761730 2.722221 4.291581 5.285609 5.199107 7.075649 6.162364 6.348537 5.694516 6.224097 5.953601 1.783371 0.000000 4.959468 3.790355 2.853316 4.218453 2.105354 4.337071 2.967144 5.464024 4.570477 6.728681 7.717667 5.434278 1.091499 6.212027 6.102610 4.056358 5.361222 7.054850 6.863816 8.694366 7.594400 7.892906 5.769879 6.224180 5.517975 1.785236 1.800315 0.000000 C6H15O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5716,.4556,.2106;-.6026,-.7329,.9281;-2.365,.1922,.2431;-2.9597,-.6971,-.9501;-1.9568,1.4544,-.6484;2.1157,1.5828,-.7343;-3.2703,.4381,1.4;1.8001,-1.0877,-.4636;.3088,-.9073,-.6871;4.3127,.0808,-.2506;4.8916,-1.1085,.5066;-3.6562,-1.9391,-.6576;-1.2345,2.5829,-.0741;2.2785,-1.2937,-1.4248;2.0302,-1.8958,.2343;.1215,-.0199,-1.2921;-.0862,-1.78,-1.2067;4.3217,-.0571,-1.3349;4.8437,1.0054,-.0116;5.9585,-1.1854,.2809;4.79,-.9872,1.5888;4.421,-2.0494,.2148;-2.9915,-2.6363,-.1419;-3.9437,-2.3483,-1.624;-4.5426,-1.7419,-.0529;-1.312,3.3803,-.8106;-.1871,2.3151,.0728;-1.6964,2.8957,.8641; 1.1140396 0.2699943 0.2429855 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= 400 RedAO= T EigKep= 6.40D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 411 411 411 411 411 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1676.61835566281 -1676.61835566 1 1.672779341563e+03 -6.529037912310e+03 1.898830137944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324271643 LenY= 11324100633 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. PT112S 2024-09-23T20:03:24.000 -88.95192 -88.86560 -77.19664 -19.16746 -19.16687 -19.10516 -19.09493 -10.22812 -10.22364 -10.22005 -10.21278 -10.20370 -10.17223 -8.02957 -7.95255 -6.67855 -5.99249 -5.99066 -5.98529 -5.91604 -5.91267 -5.90663 -4.84069 -4.84061 -4.83886 -1.09740 -1.04793 -1.01411 -0.98899 -0.83276 -0.80033 -0.75460 -0.73278 -0.69618 -0.68636 -0.63231 -0.58951 -0.57397 -0.52431 -0.50952 -0.49245 -0.48485 -0.47633 -0.46521 -0.46298 -0.44909 -0.44493 -0.44301 -0.41873 -0.40987 -0.40645 -0.39629 -0.38507 -0.37514 -0.37491 -0.36616 -0.35801 -0.34999 -0.33190 -0.31974 -0.31699 -0.31263 -0.28302 -0.26844 -0.24610 -0.01679 -0.00258 0.00090 0.01164 0.01274 0.02163 0.02538 0.02925 0.03514 0.03752 0.04189 0.04652 0.05271 0.05754 0.05879 0.06166 0.06430 0.07008 0.07645 0.08052 0.08520 0.09106 0.09294 0.09437 0.09629 0.10432 0.10768 0.11184 0.11680 0.12081 0.12491 0.13268 0.13439 0.14115 0.14322 0.14550 0.15102 0.15443 0.16014 0.16365 0.16513 0.17253 0.17800 0.17915 0.18427 0.18678 0.19570 0.20284 0.20475 0.20854 0.21115 0.21948 0.22115 0.22616 0.23380 0.24026 0.24835 0.25448 0.25704 0.26227 0.26797 0.27532 0.28316 0.28551 0.28745 0.29272 0.29604 0.30366 0.30784 0.31356 0.32141 0.32236 0.33062 0.33569 0.33855 0.34615 0.35028 0.35472 0.36265 0.37148 0.38138 0.38222 0.39259 0.40185 0.41141 0.41909 0.42096 0.42803 0.44019 0.45078 0.45893 0.47069 0.47623 0.47951 0.49449 0.50808 0.52506 0.52862 0.54331 0.54655 0.55082 0.56441 0.58205 0.60177 0.60961 0.61096 0.62228 0.63653 0.65044 0.65815 0.67193 0.67490 0.68283 0.68536 0.68719 0.69589 0.70432 0.71489 0.71920 0.73352 0.73933 0.74567 0.74997 0.77564 0.77723 0.78583 0.79590 0.80610 0.83735 0.85214 0.86337 0.87168 0.90070 0.90978 0.92102 0.93903 0.94441 0.97073 0.98439 0.99021 0.99753 1.02204 1.03356 1.03689 1.04845 1.06218 1.06750 1.09067 1.09664 1.09818 1.11335 1.14481 1.15212 1.16430 1.16919 1.17279 1.19344 1.19647 1.21568 1.22892 1.25079 1.25652 1.26758 1.31003 1.35062 1.38731 1.39107 1.40588 1.43974 1.44968 1.46093 1.46575 1.52873 1.53534 1.54064 1.54892 1.55333 1.55860 1.56559 1.56989 1.57691 1.58679 1.59103 1.59598 1.61355 1.62205 1.62511 1.63629 1.64997 1.65077 1.66583 1.68112 1.68530 1.69466 1.70245 1.70930 1.72011 1.73217 1.74794 1.77319 1.77754 1.78721 1.80077 1.80908 1.82549 1.86334 1.88551 1.90147 1.91300 1.93156 1.93975 1.98621 2.00489 2.01078 2.03354 2.05044 2.07130 2.08219 2.11517 2.12634 2.14101 2.14718 2.16067 2.17841 2.19364 2.21461 2.27062 2.29861 2.30780 2.34233 2.42925 2.44079 2.45442 2.48378 2.49213 2.49332 2.50704 2.51396 2.51636 2.53122 2.54115 2.54796 2.56071 2.57651 2.57962 2.58489 2.59247 2.59830 2.61054 2.63186 2.63692 2.65664 2.68668 2.72227 2.77000 2.77663 2.78520 2.80538 2.81060 2.83797 2.85626 2.86804 2.87664 2.88578 2.90710 2.93669 2.94930 2.96782 2.97408 2.98775 2.99055 3.03190 3.04526 3.06270 3.08478 3.08744 3.10859 3.13730 3.22179 3.25589 3.26571 3.31543 3.42171 3.48204 3.57095 3.71096 3.73704 3.78219 3.78313 3.80022 3.80776 3.81060 3.81643 3.82224 3.98498 4.01317 4.08573 4.15570 4.99848 5.00874 5.03946 5.05747 5.06173 5.07649 5.11217 5.12108 5.15959 5.24912 5.42302 5.48122 7.24168 7.94905 8.03486 13.91817 13.96607 14.06704 17.35659 17.38362 17.39163 17.42651 17.46365 17.51740 23.83078 23.83506 23.84792 23.90463 23.91590 23.95577 49.86822 49.88741 49.91161 49.92739 163.34176 189.14106 189.18906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.690179 -0.074276 0.398414 -0.288969 -0.314778 -0.557103 -0.304151 -0.797958 -0.396556 -0.418642 -0.515331 -0.261953 -0.303574 0.259770 0.251538 0.265540 0.243702 0.232457 0.222694 0.173594 0.171549 0.170135 0.181612 0.187609 0.195023 0.188255 0.205430 0.195788 -0.00000 6.7383 -6.6108 -2.0324 9.6560 -89.5077 -93.0452 -110.3946 -2.0904 11.3514 6.7539 8.1414 4.6040 -12.7454 -2.0904 11.3514 6.7539 129.8979 1.1653 -15.7094 -38.8702 -68.1626 -31.5922 17.3302 -8.0216 -2.1146 5.6645 -4082.1801 -922.2272 -445.8124 129.9065 156.1094 -19.9117 23.0407 33.8617 9.5287 -869.1876 -908.7741 -237.0721 33.2135 35.3303 5.0537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-23T00:00:00.000 0 Wavefunction Oxydemeton-methyl CONF372 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1676.6183557 RMSD=4.861e-09 Dipole=-2.4047708,-2.6196387,1.336647 Quadrupole=6.8516428,2.1050464,-8.9566892,2.5327424,7.4715878,-6.315768 PG=C01 [X(C6H15O4P1S2)] 0 -2.6248694536 0.324542818 -0.0886843301 0 0.5747778605 -0.7558969937 -0.8619386864 0 2.3062999264 0.36360925 -0.4383550035 0 3.0358866903 -0.3093949585 0.8198725923 0 1.865883772 1.7118027101 0.298507733 0 -2.1920865326 1.600074059 0.657576214 0 3.1180010883 0.4984900816 -1.6798558958 0 -1.7053067182 -1.0572915981 0.7337874188 0 -0.2195476681 -0.7555508712 0.822984893 0 -4.3028826277 -0.0876391935 0.5430826867 0 -4.8419645809 -1.4055458223 -0.000389145 0 3.7991789857 -1.5350053427 0.6513861847 0 1.0309269921 2.700990119 -0.3718615115 0 -2.1069797244 -1.1540999254 1.7459780507 0 -1.9205046318 -1.9686472224 0.1716596159 0 -0.0583098306 0.2184570074 1.2856081298 0 0.2680741925 -1.5198715682 1.4278080849 0 -4.2343945986 -0.0708988005 1.6338465125 0 -4.9119741436 0.7593224626 0.2181521906 0 -5.8845668243 -1.5152484876 0.3095147562 0 -4.8168980852 -1.4327219407 -1.0934608613 0 -4.288533199 -2.264875456 0.3832585045 0 3.1547568877 -2.3378117655 0.2850556736 0 4.1746126343 -1.7847812695 1.6416667556 0 4.6298349428 -1.371236857 -0.036655164 0 1.0974442764 3.5978392712 0.2408193523 0 -0.0019600966 2.3511237589 -0.4052620939 0 1.4100846476 2.9055356794 -1.3747423661 Gaussian 16 23-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C6H15O4PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6249,.3245,-.0887;.5748,-.7559,-.8619;2.3063,.3636,-.4384;3.0359,-.3094,.8199;1.8659,1.7118,.2985;-2.1921,1.6001,.6576;3.118,.4985,-1.6799;-1.7053,-1.0573,.7338;-.2195,-.7556,.823;-4.3029,-.0876,.5431;-4.842,-1.4055,-.0004;3.7992,-1.535,.6514;1.0309,2.701,-.3719;-2.107,-1.1541,1.746;-1.9205,-1.9686,.1717;-.0583,.2185,1.2856;.2681,-1.5199,1.4278;-4.2344,-.0709,1.6338;-4.912,.7593,.2182;-5.8846,-1.5152,.3095;-4.8169,-1.4327,-1.0935;-4.2885,-2.2649,.3833;3.1548,-2.3378,.2851;4.1746,-1.7848,1.6417;4.6298,-1.3712,-.0367;1.0974,3.5978,.2408;-.002,2.3511,-.4053;1.4101,2.9055,-1.3747; 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 Oxydemeton-methyl CONF372 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 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 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 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 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 413 A 400 A 400 630 413 65 65 1280.8355540999 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0292481473 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.464537 0.000000 4.943706 2.104967 0.000000 5.768146 3.014118 1.602613 0.000000 4.716065 3.017140 1.598299 2.392900 0.000000 1.539866 3.938917 4.792222 5.568134 4.075357 0.000000 5.961765 2.951349 1.489421 2.628320 2.637015 5.905430 0.000000 1.852437 2.799280 4.414280 4.800591 4.539907 2.702657 5.613415 0.000000 2.789860 1.862772 3.037006 3.285866 3.272909 3.076888 4.356152 1.518711 0.000000 1.839769 5.119788 6.696875 7.347334 6.430512 2.704985 7.768817 2.779208 4.147056 0.000000 2.813630 5.523170 7.376951 7.995931 7.402866 4.060606 8.355059 3.240204 4.739955 1.524090 0.000000 6.728597 3.646083 2.649710 1.453659 3.795249 6.761954 3.167617 5.525791 4.097214 8.231039 8.666656 0.000000 4.369501 3.521124 2.663522 3.808216 1.457752 3.558030 3.304199 4.778506 3.865103 6.087947 7.175826 5.162743 0.000000 2.412588 3.761864 5.152843 5.293418 5.108054 2.962657 6.462803 1.093272 2.138494 2.721449 3.254714 6.018798 5.403094 0.000000 2.413013 2.960663 4.865944 5.266793 5.281907 3.611875 5.907742 1.092184 2.188397 3.058083 2.980203 5.756124 5.550845 1.782341 0.000000 2.913273 2.441746 2.929931 3.173262 2.628111 2.618452 4.354463 2.155143 1.090279 4.319889 5.212919 4.284517 3.177517 2.508566 3.080921 0.000000 3.751098 2.433242 3.344313 3.081497 3.777834 4.047185 4.674767 2.142400 1.089850 4.871106 5.307100 3.615489 4.651497 2.424026 2.563042 1.774411 0.000000 2.390410 5.461347 6.874846 7.319592 6.494194 2.813588 8.084711 2.859959 4.152739 1.093040 2.195712 8.224788 6.279319 2.389936 3.330695 4.200557 4.734364 0.000000 2.348197 5.793698 7.258862 8.041935 6.844928 2.880581 8.255360 3.721382 4.967850 1.092665 2.176997 9.018637 6.279830 3.723363 4.048811 4.999005 5.787132 1.775548 0.000000 3.764176 6.608483 8.436807 9.016043 8.395443 4.843634 9.437106 4.225630 5.738748 2.143443 1.093204 9.689799 8.128038 4.057588 3.992288 6.156603 6.253446 2.561849 2.475471 0.000000 2.983713 5.438921 7.375359 8.160204 7.515663 4.376485 8.187555 3.627917 5.026625 2.179847 1.093697 8.791572 7.197593 3.934933 3.205751 5.570505 5.676384 3.103559 2.556253 1.764955 0.000000 3.113775 5.242073 7.146734 7.593528 7.327892 4.405471 8.170029 2.873010 4.362117 2.183142 1.091751 8.125004 7.316193 2.801786 2.395847 4.987581 4.733792 2.525952 3.092202 1.764852 1.775486 0.000000 6.374315 3.236409 2.922478 2.101103 4.249794 6.650899 3.450628 5.045920 3.765481 7.793988 8.055939 1.092692 5.507424 5.587606 5.089933 4.226040 3.210583 7.845871 8.641115 9.076705 8.140441 7.444295 0.000000 7.326412 4.503938 3.525998 2.036862 4.400046 7.277399 4.166806 5.993908 4.586742 8.715223 9.172722 1.088115 5.836026 6.314035 6.272574 4.696528 3.921346 8.581891 9.542794 10.150585 9.404899 8.569651 1.785033 0.000000 7.450444 4.183685 2.927434 2.098051 4.154142 7.473236 2.912324 6.389535 4.963322 9.043073 9.471931 1.090968 5.444955 6.972059 6.580824 5.123886 4.603445 9.113508 9.780099 10.521084 9.505860 8.972860 1.792657 1.787459 0.000000 4.967762 4.521535 3.518928 4.399925 2.037391 3.871145 4.168646 5.456068 4.585345 6.545047 7.769725 5.814983 1.088182 5.925771 6.332343 3.721233 5.318624 6.620322 6.646112 8.654297 7.878217 7.962441 6.282233 6.356410 6.102991 0.000000 3.329700 3.192923 3.046206 4.219932 2.095916 2.547617 3.845907 3.976948 3.347740 5.034368 6.140206 5.537794 1.091044 4.620123 4.761730 2.722221 4.291581 5.285609 5.199107 7.075649 6.162364 6.348537 5.694516 6.224097 5.953601 1.783371 0.000000 4.959468 3.790355 2.853316 4.218453 2.105354 4.337071 2.967144 5.464024 4.570477 6.728681 7.717667 5.434278 1.091499 6.212027 6.102610 4.056358 5.361222 7.054850 6.863816 8.694366 7.594400 7.892906 5.769879 6.224180 5.517975 1.785236 1.800315 0.000000 C6H15O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5716,.4556,.2106;-.6026,-.7329,.9281;-2.365,.1922,.2431;-2.9597,-.6971,-.9501;-1.9568,1.4544,-.6484;2.1157,1.5828,-.7343;-3.2703,.4381,1.4;1.8001,-1.0877,-.4636;.3088,-.9073,-.6871;4.3127,.0808,-.2506;4.8916,-1.1085,.5066;-3.6562,-1.9391,-.6576;-1.2345,2.5829,-.0741;2.2785,-1.2937,-1.4248;2.0302,-1.8958,.2343;.1215,-.0199,-1.2921;-.0862,-1.78,-1.2067;4.3217,-.0571,-1.3349;4.8437,1.0054,-.0116;5.9585,-1.1854,.2809;4.79,-.9872,1.5888;4.421,-2.0494,.2148;-2.9915,-2.6363,-.1419;-3.9437,-2.3483,-1.624;-4.5426,-1.7419,-.0529;-1.312,3.3803,-.8106;-.1871,2.3151,.0728;-1.6964,2.8957,.8641; 1.1140396 0.2699943 0.2429855 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= 400 RedAO= T EigKep= 6.40D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 411 411 411 411 411 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1676.61835566280 -1676.61835566 1 1.672779341563e+03 -6.529037912310e+03 1.898830137944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324271643 LenY= 11324100633 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 5.4148 228.97 0.0413 0.000 64 66 0.28700 65 66 0.61006 65 68 0.15344 -1676.41936463 2 Singlet-A 5.5491 223.43 0.0136 0.000 64 66 0.25923 65 67 0.46328 65 68 -0.39095 65 69 -0.15684 3 Singlet-A 5.6900 217.90 0.0110 0.000 64 66 0.55179 64 67 0.11693 65 66 -0.32836 65 67 -0.18256 65 70 -0.10097 4 Singlet-A 5.9445 208.57 0.0284 0.000 65 66 -0.11322 65 67 0.35921 65 68 0.51397 65 69 -0.12841 65 70 0.22864 5 Singlet-A 6.1476 201.68 0.0333 0.000 64 66 0.10369 64 67 -0.23485 65 67 -0.26925 65 69 -0.33755 65 70 0.41365 65 71 -0.17208 65 72 -0.13981 6 Singlet-A 6.3204 196.17 0.0037 0.000 64 67 0.46408 64 68 0.13635 65 68 -0.14182 65 69 0.25160 65 70 0.32566 65 71 -0.13148 65 72 -0.12707 7 Singlet-A 6.3560 195.07 0.0148 0.000 64 67 -0.37120 65 67 0.11295 65 69 0.50982 65 70 0.20283 8 Singlet-A 6.4167 193.22 0.0084 0.000 63 66 -0.29416 63 67 0.38058 63 68 -0.37701 63 69 -0.12819 64 68 -0.24690 9 Singlet-A 6.5234 190.06 0.0145 0.000 63 66 0.57389 63 67 0.20422 64 68 -0.17193 65 71 -0.19861 65 72 0.11904 10 Singlet-A 6.5803 188.42 0.0439 0.000 63 66 0.22391 65 70 0.12923 65 71 0.53756 65 72 -0.28188 65 74 0.16220 PT4201.300S 2024-09-23T20:12:16.000 -88.95192 -88.86560 -77.19664 -19.16746 -19.16687 -19.10516 -19.09493 -10.22812 -10.22364 -10.22005 -10.21278 -10.20370 -10.17223 -8.02957 -7.95255 -6.67855 -5.99249 -5.99066 -5.98529 -5.91604 -5.91267 -5.90663 -4.84069 -4.84061 -4.83886 -1.09740 -1.04793 -1.01411 -0.98899 -0.83276 -0.80033 -0.75460 -0.73278 -0.69618 -0.68636 -0.63231 -0.58951 -0.57397 -0.52431 -0.50952 -0.49245 -0.48485 -0.47633 -0.46521 -0.46298 -0.44909 -0.44493 -0.44301 -0.41873 -0.40987 -0.40645 -0.39629 -0.38507 -0.37514 -0.37491 -0.36616 -0.35801 -0.34999 -0.33190 -0.31974 -0.31699 -0.31263 -0.28302 -0.26844 -0.24610 -0.01679 -0.00258 0.00090 0.01164 0.01274 0.02163 0.02538 0.02925 0.03514 0.03752 0.04189 0.04652 0.05271 0.05754 0.05879 0.06166 0.06430 0.07008 0.07645 0.08052 0.08520 0.09106 0.09294 0.09437 0.09629 0.10432 0.10768 0.11184 0.11680 0.12081 0.12491 0.13268 0.13439 0.14115 0.14322 0.14550 0.15102 0.15443 0.16014 0.16365 0.16513 0.17253 0.17800 0.17915 0.18427 0.18678 0.19570 0.20284 0.20475 0.20854 0.21115 0.21948 0.22115 0.22616 0.23380 0.24026 0.24835 0.25448 0.25704 0.26227 0.26797 0.27532 0.28316 0.28551 0.28745 0.29272 0.29604 0.30366 0.30784 0.31356 0.32141 0.32236 0.33062 0.33569 0.33855 0.34615 0.35028 0.35472 0.36265 0.37148 0.38138 0.38222 0.39259 0.40185 0.41141 0.41909 0.42096 0.42803 0.44019 0.45078 0.45893 0.47069 0.47623 0.47951 0.49449 0.50808 0.52506 0.52862 0.54331 0.54655 0.55082 0.56441 0.58205 0.60177 0.60961 0.61096 0.62228 0.63653 0.65044 0.65815 0.67193 0.67490 0.68283 0.68536 0.68719 0.69589 0.70432 0.71489 0.71920 0.73352 0.73933 0.74567 0.74997 0.77564 0.77723 0.78583 0.79590 0.80610 0.83735 0.85214 0.86337 0.87168 0.90070 0.90978 0.92102 0.93903 0.94441 0.97073 0.98439 0.99021 0.99753 1.02204 1.03356 1.03689 1.04845 1.06218 1.06750 1.09067 1.09664 1.09818 1.11335 1.14481 1.15212 1.16430 1.16919 1.17279 1.19344 1.19647 1.21568 1.22892 1.25079 1.25652 1.26758 1.31003 1.35062 1.38731 1.39107 1.40588 1.43974 1.44968 1.46093 1.46575 1.52873 1.53534 1.54064 1.54892 1.55333 1.55860 1.56559 1.56989 1.57691 1.58679 1.59103 1.59598 1.61355 1.62205 1.62511 1.63629 1.64997 1.65077 1.66583 1.68112 1.68530 1.69466 1.70245 1.70930 1.72011 1.73217 1.74794 1.77319 1.77754 1.78721 1.80077 1.80908 1.82549 1.86334 1.88551 1.90147 1.91300 1.93156 1.93975 1.98621 2.00489 2.01078 2.03354 2.05044 2.07130 2.08219 2.11517 2.12634 2.14101 2.14718 2.16067 2.17841 2.19364 2.21461 2.27062 2.29861 2.30780 2.34233 2.42925 2.44079 2.45442 2.48378 2.49213 2.49332 2.50704 2.51396 2.51636 2.53122 2.54115 2.54796 2.56071 2.57651 2.57962 2.58489 2.59247 2.59830 2.61054 2.63186 2.63692 2.65664 2.68668 2.72227 2.77000 2.77663 2.78520 2.80538 2.81060 2.83797 2.85626 2.86804 2.87664 2.88578 2.90710 2.93669 2.94930 2.96782 2.97408 2.98775 2.99055 3.03190 3.04526 3.06270 3.08478 3.08744 3.10859 3.13730 3.22179 3.25589 3.26571 3.31543 3.42171 3.48204 3.57095 3.71096 3.73704 3.78219 3.78313 3.80022 3.80776 3.81060 3.81643 3.82224 3.98498 4.01317 4.08573 4.15570 4.99848 5.00874 5.03946 5.05747 5.06173 5.07649 5.11217 5.12108 5.15959 5.24912 5.42302 5.48122 7.24168 7.94905 8.03486 13.91817 13.96607 14.06704 17.35659 17.38362 17.39163 17.42651 17.46365 17.51740 23.83078 23.83506 23.84792 23.90463 23.91590 23.95577 49.86822 49.88741 49.91161 49.92739 163.34176 189.14106 189.18906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.690179 -0.074276 0.398414 -0.288969 -0.314778 -0.557103 -0.304151 -0.797958 -0.396556 -0.418642 -0.515331 -0.261953 -0.303574 0.259770 0.251538 0.265540 0.243702 0.232457 0.222694 0.173594 0.171549 0.170135 0.181612 0.187609 0.195023 0.188255 0.205430 0.195788 -0.00000 6.7383 -6.6108 -2.0324 9.6560 -89.5077 -93.0452 -110.3946 -2.0904 11.3514 6.7539 8.1414 4.6040 -12.7454 -2.0904 11.3514 6.7539 129.8979 1.1653 -15.7094 -38.8702 -68.1626 -31.5922 17.3302 -8.0216 -2.1146 5.6645 -4082.1801 -922.2272 -445.8124 129.9065 156.1094 -19.9117 23.0407 33.8617 9.5287 -869.1876 -908.7741 -237.0721 33.2135 35.3303 5.0537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-23T00:00:00.000 0 Electronic spectrum Oxydemeton-methyl CONF372 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1676.6183557 RMSD=4.856e-09 PG=C01 [X(C6H15O4P1S2)] 0 -2.6248694536 0.324542818 -0.0886843301 0 0.5747778605 -0.7558969937 -0.8619386864 0 2.3062999264 0.36360925 -0.4383550035 0 3.0358866903 -0.3093949585 0.8198725923 0 1.865883772 1.7118027101 0.298507733 0 -2.1920865326 1.600074059 0.657576214 0 3.1180010883 0.4984900816 -1.6798558958 0 -1.7053067182 -1.0572915981 0.7337874188 0 -0.2195476681 -0.7555508712 0.822984893 0 -4.3028826277 -0.0876391935 0.5430826867 0 -4.8419645809 -1.4055458223 -0.000389145 0 3.7991789857 -1.5350053427 0.6513861847 0 1.0309269921 2.700990119 -0.3718615115 0 -2.1069797244 -1.1540999254 1.7459780507 0 -1.9205046318 -1.9686472224 0.1716596159 0 -0.0583098306 0.2184570074 1.2856081298 0 0.2680741925 -1.5198715682 1.4278080849 0 -4.2343945986 -0.0708988005 1.6338465125 0 -4.9119741436 0.7593224626 0.2181521906 0 -5.8845668243 -1.5152484876 0.3095147562 0 -4.8168980852 -1.4327219407 -1.0934608613 0 -4.288533199 -2.264875456 0.3832585045 0 3.1547568877 -2.3378117655 0.2850556736 0 4.1746126343 -1.7847812695 1.6416667556 0 4.6298349428 -1.371236857 -0.036655164 0 1.0974442764 3.5978392712 0.2408193523 0 -0.0019600966 2.3511237589 -0.4052620939 0 1.4100846476 2.9055356794 -1.3747423661 Gaussian 16 23-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C6H15O4PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6249,.3245,-.0887;.5748,-.7559,-.8619;2.3063,.3636,-.4384;3.0359,-.3094,.8199;1.8659,1.7118,.2985;-2.1921,1.6001,.6576;3.118,.4985,-1.6799;-1.7053,-1.0573,.7338;-.2195,-.7556,.823;-4.3029,-.0876,.5431;-4.842,-1.4055,-.0004;3.7992,-1.535,.6514;1.0309,2.701,-.3719;-2.107,-1.1541,1.746;-1.9205,-1.9686,.1717;-.0583,.2185,1.2856;.2681,-1.5199,1.4278;-4.2344,-.0709,1.6338;-4.912,.7593,.2182;-5.8846,-1.5152,.3095;-4.8169,-1.4327,-1.0935;-4.2885,-2.2649,.3833;3.1548,-2.3378,.2851;4.1746,-1.7848,1.6417;4.6298,-1.3712,-.0367;1.0974,3.5978,.2408;-.002,2.3511,-.4053;1.4101,2.9055,-1.3747; 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 Oxydemeton-methyl CONF372 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 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 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 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 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 744 A 666 A 666 961 744 65 65 1280.8355540999 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0292481473 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.464537 0.000000 4.943706 2.104967 0.000000 5.768146 3.014118 1.602613 0.000000 4.716065 3.017140 1.598299 2.392900 0.000000 1.539866 3.938917 4.792222 5.568134 4.075357 0.000000 5.961765 2.951349 1.489421 2.628320 2.637015 5.905430 0.000000 1.852437 2.799280 4.414280 4.800591 4.539907 2.702657 5.613415 0.000000 2.789860 1.862772 3.037006 3.285866 3.272909 3.076888 4.356152 1.518711 0.000000 1.839769 5.119788 6.696875 7.347334 6.430512 2.704985 7.768817 2.779208 4.147056 0.000000 2.813630 5.523170 7.376951 7.995931 7.402866 4.060606 8.355059 3.240204 4.739955 1.524090 0.000000 6.728597 3.646083 2.649710 1.453659 3.795249 6.761954 3.167617 5.525791 4.097214 8.231039 8.666656 0.000000 4.369501 3.521124 2.663522 3.808216 1.457752 3.558030 3.304199 4.778506 3.865103 6.087947 7.175826 5.162743 0.000000 2.412588 3.761864 5.152843 5.293418 5.108054 2.962657 6.462803 1.093272 2.138494 2.721449 3.254714 6.018798 5.403094 0.000000 2.413013 2.960663 4.865944 5.266793 5.281907 3.611875 5.907742 1.092184 2.188397 3.058083 2.980203 5.756124 5.550845 1.782341 0.000000 2.913273 2.441746 2.929931 3.173262 2.628111 2.618452 4.354463 2.155143 1.090279 4.319889 5.212919 4.284517 3.177517 2.508566 3.080921 0.000000 3.751098 2.433242 3.344313 3.081497 3.777834 4.047185 4.674767 2.142400 1.089850 4.871106 5.307100 3.615489 4.651497 2.424026 2.563042 1.774411 0.000000 2.390410 5.461347 6.874846 7.319592 6.494194 2.813588 8.084711 2.859959 4.152739 1.093040 2.195712 8.224788 6.279319 2.389936 3.330695 4.200557 4.734364 0.000000 2.348197 5.793698 7.258862 8.041935 6.844928 2.880581 8.255360 3.721382 4.967850 1.092665 2.176997 9.018637 6.279830 3.723363 4.048811 4.999005 5.787132 1.775548 0.000000 3.764176 6.608483 8.436807 9.016043 8.395443 4.843634 9.437106 4.225630 5.738748 2.143443 1.093204 9.689799 8.128038 4.057588 3.992288 6.156603 6.253446 2.561849 2.475471 0.000000 2.983713 5.438921 7.375359 8.160204 7.515663 4.376485 8.187555 3.627917 5.026625 2.179847 1.093697 8.791572 7.197593 3.934933 3.205751 5.570505 5.676384 3.103559 2.556253 1.764955 0.000000 3.113775 5.242073 7.146734 7.593528 7.327892 4.405471 8.170029 2.873010 4.362117 2.183142 1.091751 8.125004 7.316193 2.801786 2.395847 4.987581 4.733792 2.525952 3.092202 1.764852 1.775486 0.000000 6.374315 3.236409 2.922478 2.101103 4.249794 6.650899 3.450628 5.045920 3.765481 7.793988 8.055939 1.092692 5.507424 5.587606 5.089933 4.226040 3.210583 7.845871 8.641115 9.076705 8.140441 7.444295 0.000000 7.326412 4.503938 3.525998 2.036862 4.400046 7.277399 4.166806 5.993908 4.586742 8.715223 9.172722 1.088115 5.836026 6.314035 6.272574 4.696528 3.921346 8.581891 9.542794 10.150585 9.404899 8.569651 1.785033 0.000000 7.450444 4.183685 2.927434 2.098051 4.154142 7.473236 2.912324 6.389535 4.963322 9.043073 9.471931 1.090968 5.444955 6.972059 6.580824 5.123886 4.603445 9.113508 9.780099 10.521084 9.505860 8.972860 1.792657 1.787459 0.000000 4.967762 4.521535 3.518928 4.399925 2.037391 3.871145 4.168646 5.456068 4.585345 6.545047 7.769725 5.814983 1.088182 5.925771 6.332343 3.721233 5.318624 6.620322 6.646112 8.654297 7.878217 7.962441 6.282233 6.356410 6.102991 0.000000 3.329700 3.192923 3.046206 4.219932 2.095916 2.547617 3.845907 3.976948 3.347740 5.034368 6.140206 5.537794 1.091044 4.620123 4.761730 2.722221 4.291581 5.285609 5.199107 7.075649 6.162364 6.348537 5.694516 6.224097 5.953601 1.783371 0.000000 4.959468 3.790355 2.853316 4.218453 2.105354 4.337071 2.967144 5.464024 4.570477 6.728681 7.717667 5.434278 1.091499 6.212027 6.102610 4.056358 5.361222 7.054850 6.863816 8.694366 7.594400 7.892906 5.769879 6.224180 5.517975 1.785236 1.800315 0.000000 C6H15O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5716,.4556,.2106;-.6026,-.7329,.9281;-2.365,.1922,.2431;-2.9597,-.6971,-.9501;-1.9568,1.4544,-.6484;2.1157,1.5828,-.7343;-3.2703,.4381,1.4;1.8001,-1.0877,-.4636;.3088,-.9073,-.6871;4.3127,.0808,-.2506;4.8916,-1.1085,.5066;-3.6562,-1.9391,-.6576;-1.2345,2.5829,-.0741;2.2785,-1.2937,-1.4248;2.0302,-1.8958,.2343;.1215,-.0199,-1.2921;-.0862,-1.78,-1.2067;4.3217,-.0571,-1.3349;4.8437,1.0054,-.0116;5.9585,-1.1854,.2809;4.79,-.9872,1.5888;4.421,-2.0494,.2148;-2.9915,-2.6363,-.1419;-3.9437,-2.3483,-1.624;-4.5426,-1.7419,-.0529;-1.312,3.3803,-.8106;-.1871,2.3151,.0728;-1.6964,2.8957,.8641; 1.1140396 0.2699943 0.2429855 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= 666 RedAO= T EigKep= 4.59D-06 NBF= 666 NBsUse= 666 1.00D-06 EigRej= -1.00D+00 NBFU= 666 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= 739 739 739 739 739 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1676.62228414235 -1676.71513565447 -0.092851512122 -1676.71345747438 0.001678180094 -1676.71771315366 -0.004255679277 -1676.71782158955 -0.000108435894 -1676.71784065176 -0.000019062212 -1676.71784199862 -0.000001346860 -1676.71784219465 -0.000000196027 -1676.71784221790 -0.000000023248 -1676.71784221949 -0.000000001590 -1676.71784221971 -0.000000000224 -1676.71784221973 -0.000000000021 -1676.71784222 12 1.672429263277e+03 -6.529545336328e+03 1.899588153692e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323500755 LenY= 11322946475 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. PT3780.400S 2024-09-23T20:20:12.000 -88.94574 -88.86257 -77.17903 -19.16547 -19.16494 -19.10112 -19.09607 -10.22509 -10.22081 -10.21662 -10.20870 -10.20013 -10.17016 -8.01974 -7.94851 -6.65681 -5.98246 -5.98136 -5.97645 -5.91157 -5.90858 -5.90353 -4.81944 -4.81942 -4.81720 -1.08874 -1.04157 -1.00573 -0.97939 -0.82813 -0.79614 -0.74876 -0.72795 -0.69304 -0.68219 -0.62891 -0.58575 -0.57004 -0.51954 -0.50459 -0.48876 -0.48138 -0.47358 -0.46315 -0.46067 -0.44681 -0.44288 -0.43946 -0.41537 -0.40738 -0.40310 -0.39257 -0.38318 -0.37288 -0.37158 -0.36402 -0.35640 -0.34784 -0.33036 -0.31804 -0.31569 -0.31026 -0.28397 -0.26713 -0.24619 -0.01604 -0.00442 0.00010 0.01023 0.01279 0.02068 0.02406 0.02821 0.03342 0.03621 0.04049 0.04566 0.05058 0.05634 0.05837 0.05937 0.06329 0.06700 0.07477 0.07863 0.08308 0.08743 0.09133 0.09240 0.09383 0.10242 0.10452 0.10947 0.11469 0.11743 0.12086 0.12954 0.13255 0.13722 0.13977 0.14207 0.14548 0.15019 0.15645 0.15942 0.16101 0.16839 0.17274 0.17493 0.17714 0.18045 0.18904 0.19500 0.19808 0.20172 0.20557 0.21238 0.21533 0.21933 0.22637 0.23282 0.23487 0.23943 0.24477 0.25142 0.25310 0.25580 0.26183 0.26543 0.27121 0.27550 0.27962 0.28192 0.28435 0.29018 0.29389 0.29676 0.30211 0.30481 0.30739 0.31025 0.32039 0.32513 0.32976 0.33191 0.33637 0.33985 0.34545 0.34573 0.35304 0.35814 0.36311 0.36902 0.37325 0.37741 0.38057 0.38149 0.39092 0.39919 0.40274 0.41035 0.41493 0.42090 0.42612 0.42758 0.43842 0.44896 0.45419 0.46295 0.46724 0.47351 0.48480 0.49175 0.49233 0.50236 0.50705 0.51060 0.51848 0.52148 0.52335 0.53615 0.54841 0.55466 0.55804 0.56710 0.57227 0.57562 0.58024 0.59130 0.59211 0.60686 0.61336 0.61812 0.62257 0.62890 0.64759 0.65098 0.65264 0.65849 0.66616 0.66754 0.67665 0.67881 0.68690 0.69221 0.70153 0.70226 0.70419 0.71432 0.72403 0.73376 0.73483 0.74528 0.75107 0.76472 0.77329 0.77576 0.78411 0.79788 0.80243 0.81310 0.83672 0.83848 0.84572 0.84802 0.85721 0.86249 0.87271 0.88184 0.89067 0.90268 0.91004 0.91300 0.91805 0.93075 0.94687 0.94752 0.95295 0.96382 0.97831 0.98165 0.98768 0.98831 0.99915 1.00525 1.00869 1.01956 1.02570 1.03390 1.03903 1.04566 1.05472 1.05484 1.06687 1.07073 1.07427 1.08117 1.08656 1.09107 1.09795 1.10431 1.10790 1.11481 1.12200 1.12373 1.13277 1.13734 1.14028 1.14132 1.14911 1.15611 1.15876 1.17011 1.17210 1.18122 1.18661 1.19257 1.20025 1.20528 1.20710 1.21219 1.22492 1.22745 1.23043 1.24785 1.25274 1.25726 1.27938 1.28110 1.28651 1.29248 1.30080 1.30789 1.31372 1.32300 1.32580 1.33295 1.33913 1.34649 1.35019 1.36940 1.37139 1.37806 1.38662 1.40175 1.40753 1.41526 1.41995 1.42837 1.43074 1.43266 1.44286 1.45768 1.46749 1.47751 1.48830 1.49312 1.49761 1.50458 1.51121 1.52006 1.53072 1.53528 1.53675 1.55670 1.59155 1.59765 1.60545 1.62090 1.63049 1.64251 1.66220 1.66714 1.69929 1.73481 1.73962 1.75833 1.76468 1.78688 1.80916 1.81834 1.82768 1.84879 1.85212 1.86985 1.87851 1.88884 1.89480 1.91360 1.92515 1.93471 1.94494 1.95986 1.97658 1.97912 1.98977 1.99985 2.00666 2.01781 2.03368 2.03586 2.04450 2.05124 2.06738 2.07361 2.08370 2.09308 2.10360 2.12717 2.13336 2.14654 2.15377 2.17188 2.17543 2.19433 2.19837 2.22004 2.22678 2.24290 2.25778 2.27268 2.28263 2.30699 2.31733 2.33717 2.35694 2.38331 2.39277 2.41359 2.42994 2.43928 2.46336 2.47541 2.50082 2.53368 2.54076 2.67951 2.69222 2.70330 2.70550 2.74287 2.76042 2.78055 2.80333 2.81091 2.81412 2.84885 2.87597 2.89578 2.91386 2.92966 2.94459 2.95276 2.95882 2.97821 2.98320 3.00453 3.00944 3.02679 3.03036 3.03571 3.05197 3.05566 3.09664 3.10849 3.11111 3.14792 3.15522 3.18642 3.19319 3.21753 3.25349 3.26172 3.26891 3.27776 3.30010 3.30771 3.31227 3.33153 3.33816 3.34261 3.35635 3.35984 3.38044 3.39346 3.40482 3.41336 3.43976 3.45485 3.48229 3.49300 3.51199 3.53151 3.54130 3.54958 3.55306 3.56255 3.56896 3.58717 3.59383 3.61761 3.61870 3.63039 3.63601 3.64079 3.66437 3.67427 3.68490 3.69231 3.69925 3.73160 3.76269 3.76730 3.77409 3.78419 3.79914 3.81382 3.85632 3.87057 3.87794 3.90471 3.93950 3.96344 4.05960 4.12060 4.13736 4.15970 4.17200 4.18101 4.19895 4.24811 4.26306 4.26886 4.27797 4.29281 4.29982 4.30847 4.31283 4.33254 4.34592 4.36292 4.37730 4.38703 4.40139 4.41837 4.43163 4.44339 4.45351 4.45811 4.47174 4.48606 4.50847 4.51360 4.52035 4.53541 4.55449 4.56258 4.58842 4.62293 4.63973 4.66199 4.66995 4.69717 4.72082 4.73702 4.74629 4.74653 4.76648 4.81999 4.84618 4.88017 4.91321 4.95122 4.98893 5.02499 5.04833 5.05853 5.06242 5.08355 5.09526 5.10008 5.10570 5.15916 5.16439 5.16985 5.18003 5.19096 5.21205 5.22247 5.24177 5.24931 5.27459 5.27871 5.30710 5.33095 5.34006 5.34847 5.35716 5.37502 5.42438 5.45203 5.48208 5.50429 5.55293 5.57591 5.58924 5.61575 5.62217 5.63964 5.65172 5.65995 5.71465 5.71556 5.72915 5.73935 5.74291 5.75579 5.76615 5.77297 5.79315 5.81795 5.83165 5.84162 5.89369 5.90565 5.98333 6.17920 6.21962 6.34613 6.40054 6.46566 7.14362 7.15210 7.15585 7.17223 7.26592 7.27594 7.29289 7.31293 7.32316 7.33241 7.34916 7.35084 7.59562 7.62774 7.67492 7.71974 7.75767 7.81071 7.90920 7.92201 7.92632 7.93252 7.95033 8.02829 8.08579 8.10086 8.14598 8.17228 8.18533 8.21758 8.28455 8.33029 8.65625 14.13896 14.19677 14.21927 14.36682 14.37042 14.37559 14.38693 14.39187 14.40437 14.40970 14.42102 14.45334 14.46192 14.47838 14.49078 14.50071 14.51729 14.64956 14.68685 14.78852 14.84273 14.93444 15.08917 17.50192 17.75850 17.79363 17.87378 17.91301 17.93834 24.09044 24.16400 24.25866 24.26320 24.42091 24.44166 50.07363 50.09340 50.13745 50.14831 164.36158 189.34606 189.61109 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.036604 -0.572825 1.141407 -0.499632 -0.541157 -0.539605 -0.550005 -0.493476 0.031033 -0.178347 -0.369035 -0.124540 -0.161514 0.216648 0.214993 0.222550 0.181053 0.193792 0.176026 0.163239 0.169863 0.176579 0.182523 0.166685 0.174593 0.163776 0.240394 0.178379 -0.00000 6.6153 -6.2919 -2.3937 9.4382 -89.6367 -92.4075 -108.9297 -2.0724 11.3228 6.0759 7.3546 4.5838 -11.9384 -2.0724 11.3228 6.0759 126.3625 2.6901 -16.3104 -37.2287 -65.2769 -33.2246 15.1096 -7.1415 -3.1820 5.1012 -4081.4201 -922.8812 -441.5155 123.9546 152.6783 -19.2686 19.7985 32.4016 8.3388 -868.6771 -899.0288 -235.4171 30.4768 33.2379 5.2676 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-23T00:00:00.000 0 Single Point Oxydemeton-methyl CONF372 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1676.7178422 RMSD=3.429e-09 Dipole=-2.3566408,-2.472561,1.4564023 Quadrupole=6.2689044,2.2393171,-8.5082215,2.5130938,7.4914063,-5.7449913 PG=C01 [X(C6H15O4P1S2)] 0 -2.6248694536 0.324542818 -0.0886843301 0 0.5747778605 -0.7558969937 -0.8619386864 0 2.3062999264 0.36360925 -0.4383550035 0 3.0358866903 -0.3093949585 0.8198725923 0 1.865883772 1.7118027101 0.298507733 0 -2.1920865326 1.600074059 0.657576214 0 3.1180010883 0.4984900816 -1.6798558958 0 -1.7053067182 -1.0572915981 0.7337874188 0 -0.2195476681 -0.7555508712 0.822984893 0 -4.3028826277 -0.0876391935 0.5430826867 0 -4.8419645809 -1.4055458223 -0.000389145 0 3.7991789857 -1.5350053427 0.6513861847 0 1.0309269921 2.700990119 -0.3718615115 0 -2.1069797244 -1.1540999254 1.7459780507 0 -1.9205046318 -1.9686472224 0.1716596159 0 -0.0583098306 0.2184570074 1.2856081298 0 0.2680741925 -1.5198715682 1.4278080849 0 -4.2343945986 -0.0708988005 1.6338465125 0 -4.9119741436 0.7593224626 0.2181521906 0 -5.8845668243 -1.5152484876 0.3095147562 0 -4.8168980852 -1.4327219407 -1.0934608613 0 -4.288533199 -2.264875456 0.3832585045 0 3.1547568877 -2.3378117655 0.2850556736 0 4.1746126343 -1.7847812695 1.6416667556 0 4.6298349428 -1.371236857 -0.036655164 0 1.0974442764 3.5978392712 0.2408193523 0 -0.0019600966 2.3511237589 -0.4052620939 0 1.4100846476 2.9055356794 -1.3747423661