Gaussian 16 GINC-HAMILTON23 APULGAR Optimization Oxydemeton-methyl CONF317 water EM64L-G16RevC.01 16-May-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=Water) 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:-2.2478,.4137,.8068;.9299,-.434,1.4455;1.6524,-.1946,-.4807;3.1121,.4072,-.2555;.8519,1.0794,-1.0055;-3.0742,.0375,2.0239;1.5713,-1.4105,-1.3271;-1.5177,-1.1419,.2235;-.4253,-1.6287,1.1505;-3.4125,.6534,-.5653;-2.7254,1.1639,-1.8171;4.2099,-.4603,.063;.9518,1.4725,-2.3859;-2.3222,-1.8813,.1945;-1.1557,-1.0056,-.7953;-.8214,-1.835,2.1449;-.0051,-2.5576,.7693;-3.9481,-.2829,-.7317;-4.1257,1.3885,-.1883;-3.4776,1.3812,-2.5747;-2.1753,2.0851,-1.6265;-2.038,.4346,-2.244;5.1101,.1453,.0201;4.2936,-1.2751,-.6543;4.1023,-.8701,1.0669;1.9592,1.8133,-2.6216;.2565,2.2947,-2.5259;.6779,.6557,-3.0514; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6246025/Gau-3422611.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6246025/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF317 water 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 1.5185 1.8146 1.8157 2.0712 1.8306 1.5949 1.5935 1.4837 1.435 1.4387 1.5132 1.0931 1.0897 1.0901 1.0884 1.5165 1.0914 1.0914 1.0895 1.0897 1.0893 1.0859 1.0887 1.0896 1.0893 1.0859 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 105.3219 106.8151 97.3736 100.5896 103.3858 102.9123 114.6274 101.8073 116.0969 116.0936 120.2222 119.9701 111.675 106.9941 109.0835 109.2658 111.9078 107.7179 115.0375 104.2126 109.1267 110.9378 109.8023 107.3488 112.1829 108.4652 104.3035 112.662 110.7616 108.05 109.1678 111.651 112.5823 107.5508 107.2557 108.4187 106.7505 111.4088 110.8755 109.1266 109.1488 109.46 110.9331 106.6243 111.3485 109.1115 109.5875 109.1582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -72.1054 47.415 163.6761 178.1455 -62.3341 53.927 174.55 -60.3622 54.6147 -76.941 48.1468 163.1237 -160.9806 93.3344 -33.6429 -60.9205 177.3993 62.98 81.3814 -172.0949 -45.0276 -172.1561 80.9517 -46.1177 171.6272 52.5794 -69.5955 -66.5742 174.7373 55.7624 -56.0883 61.8725 -179.6311 -174.2581 -56.2973 62.1991 66.53 -175.5092 -57.0128 -174.5868 -55.8054 66.4209 62.6677 -178.551 -56.3247 -58.4886 60.2928 -177.4809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1327.8608719664 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= 1.37D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Berny optimization. local minimum Step number 22 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00228 0.00269 0.00384 0.00582 0.00744 0.00830 0.01391 0.01758 0.02924 0.04242 0.04507 0.04878 0.05049 0.05450 0.05527 0.05789 0.05871 0.08874 0.09245 0.09481 0.10212 0.10218 0.10704 0.10724 0.11589 0.11846 0.12793 0.13248 0.13409 0.13553 0.14059 0.14337 0.15124 0.15743 0.15907 0.15950 0.16000 0.16068 0.16092 0.16192 0.16236 0.19855 0.21306 0.21521 0.21908 0.22769 0.23982 0.24142 0.24696 0.25172 0.25641 0.27015 0.29166 0.31147 0.32007 0.34465 0.34586 0.34657 0.34738 0.34825 0.34835 0.34876 0.34934 0.34942 0.35003 0.35012 0.35065 0.35196 0.35305 0.35706 0.36358 0.40052 0.48426 0.51677 0.52666 0.60597 0.80515 -1.47524773e-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 2.92619 3.47270 3.47493 3.96520 3.51197 3.03100 3.02494 2.82427 2.75814 2.76102 2.87333 2.06655 2.05937 2.06200 2.05902 2.88162 2.06425 2.06410 2.06497 2.06463 2.06139 2.05476 2.05983 2.06243 2.06161 2.05396 2.05946 1.83392 1.85490 1.70236 1.74644 1.81396 1.81087 2.00695 1.78733 2.01103 2.00577 2.10757 2.10012 1.97468 1.85031 1.87139 1.90524 1.95755 1.90045 2.02724 1.80497 1.88880 1.94289 1.90576 1.88786 1.96518 1.87092 1.80004 1.97322 1.94399 1.90092 1.89582 1.94781 1.95830 1.88219 1.88138 1.89570 1.84245 1.91812 1.92479 1.92707 1.91983 1.92982 1.92272 1.84080 1.91774 1.92387 1.93150 1.92529 -1.22134 0.86619 2.89434 -3.12682 -1.03929 0.98886 3.09918 -1.00322 1.00174 -1.29594 0.88484 2.88980 -2.93102 1.48858 -0.71666 -1.03085 3.11876 1.11895 1.48008 -2.92194 -0.73172 -2.89147 1.50818 -0.68548 -3.12246 1.08255 -1.04940 -1.02207 -3.09790 1.11036 -1.02628 1.03282 3.11597 -3.08200 -1.02290 1.06025 1.09339 -3.13069 -1.04754 -3.00819 -0.93541 1.19685 1.15129 -3.05912 -0.92686 -0.99590 1.07687 -3.07405 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00004 0.00004 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00010 -0.00010 -0.00010 0.00004 0.00003 0.00004 0.00015 0.00013 0.00014 -0.00020 -0.00019 -0.00018 0.00002 0.00001 0.00001 0.00032 0.00032 0.00032 -0.00004 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 -0.00005 -0.00013 -0.00013 -0.00013 -0.00012 -0.00012 -0.00012 -0.00014 -0.00013 -0.00013 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00003 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00003 -0.00001 0.00005 -0.00003 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00005 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00005 0.00009 0.00009 0.00005 0.00010 0.00009 -0.00012 -0.00008 -0.00012 -0.00012 -0.00009 -0.00012 -0.00000 -0.00002 0.00000 0.00003 0.00006 0.00006 -0.00004 -0.00004 -0.00005 -0.00003 -0.00006 -0.00004 -0.00042 -0.00042 -0.00042 0.00012 0.00013 0.00013 0.00001 -0.00002 -0.00002 -0.00006 -0.00008 -0.00008 -0.00004 -0.00007 -0.00007 0.00018 0.00018 0.00018 0.00017 0.00017 0.00017 0.00019 0.00018 0.00019 0.00004 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00002 -0.00003 0.00006 -0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00006 -0.00005 -0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00006 0.00011 0.00010 0.00009 0.00014 0.00013 -0.00010 -0.00007 -0.00011 -0.00011 -0.00007 -0.00012 -0.00010 -0.00011 -0.00010 0.00007 0.00009 0.00010 0.00011 0.00009 0.00008 -0.00023 -0.00025 -0.00023 -0.00040 -0.00041 -0.00041 0.00045 0.00044 0.00045 -0.00003 -0.00005 -0.00005 -0.00010 -0.00012 -0.00012 -0.00010 -0.00011 -0.00012 0.00005 0.00004 0.00005 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 2.92623 3.47271 3.47493 3.96518 3.51200 3.03100 3.02492 2.82425 2.75813 2.76102 2.87333 2.06655 2.05936 2.06200 2.05902 2.88160 2.06425 2.06410 2.06498 2.06463 2.06139 2.05476 2.05984 2.06244 2.06162 2.05396 2.05946 1.83391 1.85486 1.70241 1.74645 1.81398 1.81084 2.00697 1.78735 2.01101 2.00576 2.10757 2.10014 1.97464 1.85037 1.87136 1.90526 1.95756 1.90043 2.02723 1.80497 1.88880 1.94288 1.90579 1.88785 1.96524 1.87086 1.80001 1.97324 1.94399 1.90090 1.89583 1.94782 1.95830 1.88218 1.88137 1.89570 1.84246 1.91815 1.92478 1.92707 1.91982 1.92982 1.92273 1.84080 1.91772 1.92386 1.93151 1.92529 -1.22128 0.86630 2.89444 -3.12672 -1.03914 0.98899 3.09908 -1.00329 1.00163 -1.29605 0.88477 2.88968 -2.93112 1.48847 -0.71676 -1.03078 3.11885 1.11906 1.48019 -2.92185 -0.73164 -2.89170 1.50793 -0.68571 -3.12286 1.08214 -1.04981 -1.02162 -3.09745 1.11081 -1.02632 1.03277 3.11591 -3.08210 -1.02302 1.06013 1.09329 -3.13080 -1.04766 -3.00814 -0.93537 1.19691 1.15134 -3.05908 -0.92680 -0.99585 1.07692 -3.07399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000854 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.349669e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 1.5485 1.8377 1.8389 2.0983 1.8585 1.6039 1.6007 1.4945 1.4595 1.4611 1.5205 1.0936 1.0898 1.0912 1.0896 1.5249 1.0924 1.0923 1.0927 1.0926 1.0908 1.0873 1.09 1.0914 1.091 1.0869 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 105.0761 106.2782 97.5382 100.0634 103.9324 103.7552 114.99 102.4067 115.2236 114.9219 120.7551 120.3281 113.1407 106.0152 107.2228 109.1619 112.1595 108.8878 116.1524 103.4171 108.2205 111.3195 109.1919 108.1666 112.5965 107.1956 103.1346 113.057 111.3826 108.9145 108.6225 111.6012 112.2024 107.8415 107.7953 108.6157 105.5647 109.9004 110.2824 110.4132 109.998 110.5707 110.1637 105.4698 109.8785 110.2295 110.6668 110.3109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -69.9775 49.6291 165.8334 -179.1534 -59.5468 56.6575 177.57 -57.4802 57.3955 -74.2522 50.6976 165.5733 -167.935 85.2893 -41.0617 -59.0636 178.6919 64.1112 84.8024 -167.4147 -41.9246 -165.6692 86.4122 -39.2751 -178.9036 62.0255 -60.126 -58.5604 -177.4964 63.6188 -58.8015 59.1763 178.5317 -176.5855 -58.6077 60.7477 62.6469 -179.3753 -60.0198 -172.3565 -53.5953 68.5746 65.964 -175.2749 -53.105 -57.061 61.7002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0307430365 PCM SMD-Coulomb. 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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:-2.2701,.4651,.8244;.9823,-.5542,1.5139;1.7261,-.2465,-.4238;3.1604,.4301,-.184;.8559,.9786,-.9754;-3.1292,.0369,2.0395;1.7318,-1.4588,-1.2979;-1.5164,-1.0902,.2001;-.4621,-1.6608,1.1354;-3.443,.7395,-.565;-2.7475,1.228,-1.831;4.3412,-.3915,.0635;.8524,1.2983,-2.4011;-2.3373,-1.8064,.1051;-1.1157,-.8794,-.7912;-.8802,-1.8769,2.1198;-.0783,-2.591,.7176;-3.9935,-.1925,-.7117;-4.1251,1.4949,-.1685;-3.5099,1.4993,-2.5654;-2.1378,2.114,-1.6387;-2.1143,.4595,-2.2762;5.1592,.3098,.2092;4.5364,-1.0297,-.7983;4.2012,-.9938,.9628;1.8669,1.5114,-2.7412;.2297,2.1838,-2.4981;.4235,.4705,-2.9654; 0.000000 3.477454 0.000000 4.246660 2.098292 0.000000 5.523504 2.931917 1.603938 0.000000 3.643488 2.926164 1.600731 2.497638 0.000000 1.548472 4.186885 5.451786 6.682662 5.085011 0.000000 4.921496 3.047316 1.494539 2.617129 2.610015 6.083142 0.000000 1.837676 2.873459 3.408025 4.932679 3.359982 2.693529 3.595895 0.000000 2.808053 1.858453 3.036362 4.385779 3.627533 3.288314 3.282510 1.520503 0.000000 1.838853 5.057544 5.264158 6.621645 4.325043 2.715770 5.669948 2.764968 4.187900 0.000000 2.803837 5.317597 4.916047 6.184939 3.711988 4.067624 5.250507 3.318961 4.729521 1.524886 0.000000 6.709810 3.662242 2.664048 1.459547 3.886338 7.739116 3.130678 5.900629 5.082419 7.890943 7.514085 0.000000 4.566003 4.333117 2.656877 3.316034 1.461068 6.096156 3.097050 4.252308 4.794856 4.704698 3.645483 4.593549 0.000000 2.383658 3.817408 4.384549 5.942277 4.372676 2.786920 4.318216 1.093570 2.144622 2.855351 3.622780 6.826836 5.108246 0.000000 2.398034 3.133777 2.934446 4.513124 2.715335 3.592567 2.949691 1.089770 2.179340 2.843996 2.861016 5.544851 3.347727 1.776249 0.000000 3.015778 2.363381 3.990160 5.191995 4.555068 2.954141 4.321843 2.170015 1.091161 4.541084 5.360669 5.804973 5.789858 2.487437 3.086164 0.000000 3.762386 2.430502 3.171057 4.519878 4.059738 4.238084 2.936116 2.142046 1.089585 4.904968 5.310916 4.979690 5.071416 2.468628 2.506483 1.766122 0.000000 2.400475 5.462843 5.727048 7.200318 4.995739 2.892911 5.892880 2.788065 4.247177 1.092352 2.196190 8.372967 5.344079 2.452464 2.959703 4.532893 4.808804 0.000000 2.342495 5.754552 6.110125 7.362939 5.072241 2.827169 6.656052 3.691084 5.007609 1.092275 2.175517 8.676939 5.458812 3.764242 3.883478 5.209091 5.818643 1.777591 0.000000 3.754683 6.406060 5.920241 7.162920 4.675370 4.846528 6.150787 4.281070 5.742058 2.140923 1.092738 8.492639 4.370025 4.408381 3.812888 6.345485 6.267763 2.555825 2.474612 0.000000 2.967025 5.176237 4.687989 5.746567 3.269733 4.338916 5.277772 3.746227 4.975194 2.178445 1.092555 7.152041 3.191887 4.295335 3.274630 5.624514 5.650757 3.102063 2.548322 1.766161 0.000000 3.104579 4.998141 4.321788 5.674560 3.283806 4.453554 4.407851 2.981785 4.343314 2.184569 1.090840 6.918873 3.085519 3.294594 2.234950 5.129000 4.734325 2.530649 3.091603 1.764257 1.773275 0.000000 7.456384 4.460441 3.535074 2.040648 4.513248 8.492473 4.140822 6.820832 6.028267 8.647668 8.217206 1.087332 5.132179 7.790212 6.464456 6.701283 6.008736 9.212624 9.367249 9.179696 7.740569 7.687876 0.000000 7.155178 4.266625 2.941366 2.097970 4.196542 8.243312 2.880887 6.134875 5.396519 8.176520 7.695434 1.090018 4.643282 6.976222 5.654092 6.210742 5.102098 8.571318 9.043876 8.617498 7.425239 6.973763 1.788073 0.000000 6.635167 3.295176 2.933871 2.103756 4.340316 7.480377 3.380082 5.769033 4.713891 7.985747 7.811980 1.091392 5.271032 6.644428 5.599889 5.285781 4.574426 8.402318 8.763583 8.838819 7.523904 7.244895 1.784686 1.793115 0.000000 5.560833 4.811967 2.912031 3.062930 2.103284 7.070327 3.305045 5.183214 5.523995 5.790198 4.711831 4.196327 1.090959 6.064987 4.291130 6.531187 5.707616 6.431621 6.520916 5.379644 4.197147 4.143942 4.581275 4.166325 5.044264 0.000000 4.499134 4.915269 3.528188 4.125547 2.040405 6.039965 4.118897 4.587818 5.334958 4.394487 3.197203 5.486197 1.086909 5.411794 3.755855 6.248731 5.764961 5.164589 4.986534 3.802266 2.519612 2.918301 5.928081 5.635947 6.152104 1.786505 0.000000 4.649604 4.628890 2.944516 3.902360 2.098873 6.152975 2.866043 4.027320 4.705658 4.559019 3.452020 5.026432 1.089817 4.715316 2.986385 5.750614 4.815531 5.002871 5.437111 4.085374 3.319936 2.629745 5.703582 4.884934 5.643218 1.793635 1.786452 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:2.417,-.45,-.516;-.845,-1.6498,-.4057;-1.7335,.1739,.1308;-3.0573,.239,-.7723;-.7936,1.272,-.5569;3.3375,-1.6929,-.5924;-1.9529,.362,1.5972;1.4444,-.6697,1.0276;.4293,-1.7982,.9388;3.4742,.9396,.0607;2.7173,2.2615,.1313;-4.2903,-.4097,-.3373;-.8922,2.6765,-.1663;2.1709,-.9011,1.8116;.9757,.2881,1.2527;.9141,-2.7519,.724;-.0903,-1.8884,1.8923;3.9049,.6415,1.0193;4.2683,.9749,-.6886;3.4306,3.061,.3459;2.2274,2.4956,-.8168;1.9655,2.2643,.9217;-5.0106,-.2298,-1.1317;-4.6345,.0356,.5961;-4.1304,-1.4823,-.2144;-1.9058,3.0433,-.3346;-.1902,3.2052,-.8058;-.6107,2.7907,.8802; 0.9154955 0.3514616 0.2873249 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= 1.51D-05 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 -1.18906833e+00 2.14949256e+00 8.81145276e-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 0.009066000 0.010957121 -0.012869998 0.004687682 0.001327635 0.011525253 -0.002541894 0.004470796 0.005981734 -0.000312505 0.006336581 -0.003564588 -0.002474314 0.000071574 0.002217990 -0.011836552 -0.005739978 0.018827033 0.000325134 -0.007427307 -0.007636635 0.000434151 -0.006949796 -0.003750587 -0.002502053 -0.006372893 0.000776379 -0.006828038 0.000648212 -0.003634630 0.002271595 0.001130644 -0.004164724 0.011700319 -0.006666907 0.002627251 -0.000411274 0.005454972 -0.011651892 -0.001499140 0.000398119 0.000672145 0.000297871 0.002253409 -0.000098819 0.000060982 0.000500056 0.001378626 0.000691287 -0.000430208 -0.000908265 0.000304614 -0.001567430 0.000622705 0.000224601 0.000756779 0.001533782 -0.001992227 0.000359305 -0.001077142 0.001264071 0.001543896 0.000559396 0.001275688 -0.001129340 -0.000032607 0.000604036 0.002137089 -0.000153188 -0.001293675 -0.000597321 -0.002158245 -0.001498565 0.000024097 0.001981703 0.002382505 0.000046839 0.001237848 -0.001439168 0.000971132 0.001274236 -0.000961131 -0.002507074 0.000485240 0.018827033 0.004764641 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1676.61986625221 -1676.61986747040 -0.000001218192 -1676.61986746765 0.000000002750 -1676.61986748539 -0.000000017737 -1676.61986748596 -0.000000000564 -1676.61986748607 -0.000000000111 -1676.61986748604 0.000000000024 -1676.61986749 7 1.672776436168e+03 -6.592349634028e+03 1.930346612416e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246377035 LenY= 4246206025 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) PT54621.500S 2024-05-16T20:02:45.000 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 0.744840 0.076652 0.254298 -0.208920 -0.163286 -0.603793 -0.426181 -0.420714 -0.700514 -0.532578 -0.506378 -0.290861 -0.358115 0.254227 0.237926 0.248996 0.266907 0.236983 0.228844 0.176280 0.171408 0.169791 0.189785 0.192215 0.186934 0.190823 0.190645 0.193785 -0.00000 -88.95153 -88.86893 -77.20045 -19.17036 -19.16768 -19.10965 -19.09722 -10.22710 -10.22537 -10.22207 -10.20920 -10.20144 -10.16715 -8.02926 -7.95581 -6.68228 -5.99228 -5.99027 -5.98491 -5.91945 -5.91595 -5.90972 -4.84453 -4.84390 -4.84293 -1.09748 -1.04960 -1.01258 -0.99145 -0.83396 -0.79982 -0.75665 -0.72882 -0.70440 -0.68311 -0.63309 -0.59370 -0.57160 -0.52838 -0.50348 -0.48739 -0.48417 -0.47391 -0.46623 -0.46279 -0.45570 -0.45187 -0.44651 -0.42006 -0.41254 -0.40483 -0.39219 -0.37923 -0.37531 -0.36921 -0.36373 -0.35717 -0.35218 -0.34020 -0.32839 -0.31769 -0.31617 -0.28551 -0.27128 -0.24797 -0.01738 -0.00388 0.00390 0.00869 0.01290 0.02086 0.02430 0.03323 0.03566 0.03934 0.04138 0.05043 0.05461 0.05941 0.06179 0.06602 0.06978 0.07253 0.07581 0.08356 0.08509 0.09099 0.09794 0.09898 0.10340 0.10609 0.11272 0.11425 0.11697 0.12339 0.12695 0.12879 0.13398 0.13835 0.14395 0.14515 0.15358 0.15535 0.16205 0.16406 0.16794 0.17136 0.17560 0.18312 0.18609 0.19280 0.19566 0.20149 0.20686 0.21229 0.21544 0.21879 0.22162 0.22592 0.23427 0.24049 0.24897 0.25209 0.26279 0.26707 0.27222 0.28031 0.28266 0.28637 0.28838 0.29357 0.29782 0.30096 0.30488 0.30789 0.31478 0.31699 0.32506 0.33240 0.33537 0.33996 0.35105 0.35242 0.35478 0.36372 0.37237 0.37813 0.39310 0.39901 0.40311 0.41152 0.41910 0.43533 0.44006 0.45009 0.46878 0.47560 0.48065 0.48967 0.51112 0.51824 0.52201 0.53589 0.55057 0.55840 0.56442 0.58112 0.59510 0.60356 0.62224 0.62886 0.63674 0.64187 0.64675 0.65693 0.66728 0.67461 0.68158 0.68251 0.70280 0.70483 0.71270 0.71990 0.72207 0.72969 0.73751 0.74597 0.76185 0.76719 0.78516 0.79951 0.80949 0.83632 0.85291 0.85508 0.86058 0.87223 0.88644 0.91288 0.91498 0.93247 0.96572 0.98725 1.00046 1.00589 1.02476 1.02929 1.03398 1.04628 1.05178 1.05511 1.06270 1.09193 1.10809 1.11387 1.12505 1.13566 1.14103 1.15593 1.16796 1.17457 1.18383 1.20139 1.22501 1.22698 1.22948 1.27216 1.27872 1.28943 1.35951 1.37531 1.40056 1.42829 1.44727 1.45227 1.46374 1.48697 1.53305 1.53777 1.55236 1.55550 1.56002 1.56460 1.57096 1.57729 1.58337 1.58888 1.59997 1.60633 1.62421 1.62966 1.64342 1.65577 1.65721 1.66406 1.66934 1.67785 1.68459 1.69484 1.70444 1.71435 1.72456 1.72945 1.74781 1.75492 1.77064 1.78948 1.82047 1.83021 1.86808 1.87064 1.87760 1.89662 1.92395 1.93911 1.95260 1.99553 2.00480 2.00910 2.02144 2.04381 2.07831 2.09778 2.12151 2.12450 2.13303 2.15772 2.17556 2.18264 2.19002 2.20703 2.26726 2.30002 2.31314 2.34639 2.42983 2.44818 2.46433 2.48339 2.49079 2.49317 2.51652 2.52515 2.52930 2.53424 2.54686 2.55811 2.56694 2.56779 2.57988 2.61136 2.62205 2.62864 2.64261 2.65362 2.67604 2.68078 2.69471 2.74007 2.76064 2.77688 2.78442 2.80242 2.83349 2.83903 2.85273 2.86092 2.86754 2.88173 2.90073 2.93590 2.93936 2.95850 2.97000 2.99493 2.99925 3.01662 3.05007 3.06798 3.08264 3.09783 3.09828 3.14479 3.23681 3.25615 3.27019 3.31296 3.42485 3.47099 3.56494 3.74296 3.74790 3.76625 3.78159 3.79183 3.80007 3.80914 3.82291 3.84094 3.98234 3.99768 4.08572 4.16529 4.98460 5.01839 5.03878 5.05336 5.08773 5.09585 5.10705 5.14343 5.14786 5.23691 5.43147 5.46707 7.25432 7.93908 8.03501 13.95517 13.98961 14.03993 17.33698 17.38332 17.39917 17.44642 17.46271 17.47606 23.83222 23.85137 23.85884 23.90408 23.91772 23.96670 49.88086 49.88855 49.90119 49.91572 163.36073 189.12787 189.18783 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 0.731554 0.062213 0.281639 -0.211066 -0.202205 -0.631232 -0.447619 -0.387447 -0.663150 -0.512021 -0.523078 -0.290231 -0.353523 0.252834 0.229790 0.246692 0.264551 0.238884 0.229640 0.177926 0.172559 0.172449 0.192169 0.194264 0.190564 0.197058 0.192374 0.194411 -0.00000 -1.08318614e+00 2.39839621e+00 8.15468946e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7532 6.0961 2.0727 7.0028 -99.8579 -94.9416 -108.6953 21.9250 14.1429 -7.0673 1.3070 6.2234 -7.5304 21.9250 14.1429 -7.0673 -141.8832 49.4030 -5.8442 -30.4450 67.6625 5.4280 16.8582 -1.7396 10.0141 -12.8814 -3198.4196 -1204.6889 -434.7388 326.0216 125.9066 30.9732 -32.3533 40.8196 -19.0010 -865.0307 -672.7538 -282.3901 -40.7222 26.4370 12.3979 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1676.6198675 4.349E-9 9.15E-6 4.7777879,0.8894199,-5.6672078,0.4931985,17.7990685,-9.2636339 C01 [X(C6H15O4P1S2)] 0.8784908 0.3181805 -2.5918336 0.000009330 -0.000001465 -0.000008933 0.000009561 0.000010866 -0.000001548 0.000007013 0.000007105 -0.000007051 -0.000003561 0.000010992 -0.000006210 -0.000007364 -0.000007740 -0.000004808 0.000000502 -0.000011084 0.000017696 0.000003088 0.000012342 0.000001465 0.000003533 -0.000003535 0.000015399 0.000007961 0.000000148 -0.000001615 0.000006687 -0.000008451 0.000005099 -0.000013259 -0.000010648 0.000009754 0.000002922 0.000017222 -0.000015561 -0.000007588 0.000003796 -0.000006886 0.000008781 -0.000009788 0.000004148 0.000001669 -0.000003659 0.000006060 0.000012807 0.000001286 0.000005770 0.000012502 0.000001290 0.000005724 0.000000590 -0.000017513 0.000014905 -0.000006805 -0.000014280 0.000007260 -0.000011420 -0.000011644 0.000005168 -0.000008486 -0.000008578 -0.000000014 -0.000007696 -0.000010550 0.000003305 0.000002244 0.000020439 -0.000016621 0.000003307 0.000014068 -0.000011840 0.000006816 0.000018966 -0.000007712 -0.000009244 0.000003313 -0.000007867 -0.000013417 -0.000000327 -0.000004318 -0.000010473 -0.000002570 -0.000000767 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:-2.2701,.4651,.8244;.9823,-.5542,1.5139;1.7261,-.2465,-.4238;3.1604,.4301,-.184;.8559,.9786,-.9754;-3.1292,.0369,2.0395;1.7318,-1.4588,-1.2979;-1.5164,-1.0902,.2001;-.4621,-1.6608,1.1354;-3.443,.7395,-.565;-2.7475,1.228,-1.831;4.3412,-.3915,.0635;.8524,1.2983,-2.4011;-2.3373,-1.8064,.1051;-1.1157,-.8794,-.7912;-.8802,-1.8769,2.1198;-.0783,-2.591,.7176;-3.9935,-.1925,-.7117;-4.1251,1.4949,-.1685;-3.5099,1.4993,-2.5654;-2.1378,2.114,-1.6387;-2.1143,.4595,-2.2762;5.1592,.3098,.2092;4.5364,-1.0297,-.7983;4.2012,-.9938,.9628;1.8669,1.5114,-2.7411;.2297,2.1838,-2.4981;.4235,.4705,-2.9654; Gaussian 16 GINC-HAMILTON23 APULGAR Optimization Oxydemeton-methyl CONF317 water 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:-2.2701,.4651,.8244;.9823,-.5542,1.5139;1.7261,-.2465,-.4238;3.1604,.4301,-.184;.8559,.9786,-.9754;-3.1292,.0369,2.0395;1.7318,-1.4588,-1.2979;-1.5164,-1.0902,.2001;-.4621,-1.6608,1.1354;-3.443,.7395,-.565;-2.7475,1.228,-1.831;4.3412,-.3915,.0635;.8524,1.2983,-2.4011;-2.3373,-1.8064,.1051;-1.1157,-.8794,-.7912;-.8802,-1.8769,2.1198;-.0783,-2.591,.7176;-3.9935,-.1925,-.7117;-4.1251,1.4949,-.1685;-3.5099,1.4993,-2.5654;-2.1378,2.114,-1.6387;-2.1143,.4595,-2.2762;5.1592,.3098,.2092;4.5364,-1.0297,-.7983;4.2012,-.9938,.9628;1.8669,1.5114,-2.7412;.2297,2.1838,-2.4981;.4235,.4705,-2.9654; Optimization Oxydemeton-methyl CONF317 water 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: "/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/water/CONF317/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 1.5485 1.8377 1.8389 2.0983 1.8585 1.6039 1.6007 1.4945 1.4595 1.4611 1.5205 1.0936 1.0898 1.0912 1.0896 1.5249 1.0924 1.0923 1.0927 1.0926 1.0908 1.0873 1.09 1.0914 1.091 1.0869 1.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 105.0761 106.2782 97.5382 100.0634 103.9324 103.7552 114.99 102.4067 115.2236 114.9219 120.7551 120.3281 113.1407 106.0152 107.2228 109.1619 112.1595 108.8878 116.1524 103.4171 108.2205 111.3195 109.1919 108.1666 112.5965 107.1956 103.1346 113.057 111.3826 108.9145 108.6225 111.6012 112.2024 107.8415 107.7953 108.6157 105.5647 109.9004 110.2824 110.4132 109.998 110.5707 110.1637 105.4698 109.8785 110.2295 110.6668 110.3109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -69.9775 49.6291 165.8334 -179.1534 -59.5468 56.6575 177.57 -57.4802 57.3955 -74.2522 50.6976 165.5733 -167.935 85.2893 -41.0617 -59.0636 178.6919 64.1112 84.8024 -167.4147 -41.9246 -165.6692 86.4122 -39.2751 -178.9036 62.0255 -60.126 -58.5604 -177.4964 63.6188 -58.8015 59.1763 178.5317 -176.5855 -58.6077 60.7477 62.6469 -179.3753 -60.0198 -172.3565 -53.5953 68.5746 65.964 -175.2749 -53.105 -57.061 61.7002 -176.1299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00163 0.00186 0.00199 0.00259 0.00376 0.00456 0.00490 0.00746 0.00944 0.01729 0.03807 0.03852 0.04037 0.04123 0.04383 0.04488 0.04543 0.05073 0.06694 0.07320 0.08229 0.08277 0.08292 0.08313 0.08607 0.08937 0.09776 0.10121 0.10386 0.10805 0.11827 0.12060 0.12207 0.12277 0.12564 0.13595 0.13774 0.14188 0.14652 0.15331 0.15783 0.16382 0.16427 0.16876 0.17414 0.18464 0.18611 0.18720 0.18855 0.19012 0.19912 0.20694 0.23165 0.29159 0.30117 0.30301 0.31451 0.32397 0.33431 0.33462 0.33495 0.33762 0.33882 0.33938 0.33981 0.34077 0.34440 0.34496 0.34544 0.34568 0.34652 0.35309 0.35480 0.35966 0.37654 0.38487 0.56182 0.58074 Angle between quadratic step and forces= 73.21 degrees. 1 2 0.00064479 0.00000042 0.00000039 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 2.92619 3.47270 3.47493 3.96520 3.51197 3.03100 3.02494 2.82427 2.75814 2.76102 2.87333 2.06655 2.05937 2.06200 2.05902 2.88162 2.06425 2.06410 2.06497 2.06463 2.06139 2.05476 2.05983 2.06243 2.06161 2.05396 2.05946 1.83392 1.85490 1.70236 1.74644 1.81396 1.81087 2.00695 1.78733 2.01103 2.00577 2.10757 2.10012 1.97468 1.85031 1.87139 1.90524 1.95755 1.90045 2.02724 1.80497 1.88880 1.94289 1.90576 1.88786 1.96518 1.87092 1.80004 1.97322 1.94399 1.90092 1.89582 1.94781 1.95830 1.88219 1.88138 1.89570 1.84245 1.91812 1.92479 1.92707 1.91983 1.92982 1.92272 1.84080 1.91774 1.92387 1.93150 1.92529 -1.22134 0.86619 2.89434 -3.12682 -1.03929 0.98886 3.09918 -1.00322 1.00174 -1.29594 0.88484 2.88980 -2.93102 1.48858 -0.71666 -1.03085 3.11876 1.11895 1.48008 -2.92194 -0.73172 -2.89147 1.50818 -0.68548 -3.12246 1.08255 -1.04940 -1.02207 -3.09790 1.11036 -1.02628 1.03282 3.11597 -3.08200 -1.02290 1.06025 1.09339 -3.13069 -1.04754 -3.00819 -0.93541 1.19685 1.15129 -3.05912 -0.92686 -0.99590 1.07687 -3.07405 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00006 -0.00005 0.00001 0.00002 -0.00003 -0.00000 0.00000 0.00003 -0.00001 0.00007 -0.00004 0.00002 -0.00001 -0.00003 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00008 -0.00006 -0.00002 0.00002 -0.00000 -0.00003 0.00001 0.00003 -0.00002 -0.00004 0.00001 -0.00001 -0.00000 0.00006 -0.00008 -0.00001 0.00003 0.00001 0.00004 -0.00000 -0.00005 -0.00001 0.00002 0.00001 0.00011 0.00018 0.00015 0.00013 0.00020 0.00018 0.00009 0.00013 0.00007 0.00009 0.00012 0.00006 -0.00009 -0.00012 -0.00008 0.00012 0.00013 0.00014 0.00017 0.00014 0.00013 -0.00042 -0.00047 -0.00045 -0.00165 -0.00166 -0.00166 0.00112 0.00112 0.00114 0.00000 -0.00001 -0.00001 -0.00010 -0.00011 -0.00011 -0.00007 -0.00008 -0.00008 0.00060 0.00058 0.00059 0.00060 0.00059 0.00059 0.00063 0.00061 0.00062 0.00004 -0.00002 -0.00002 -0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00006 -0.00005 0.00001 0.00002 -0.00003 -0.00000 0.00000 0.00003 -0.00001 0.00007 -0.00004 0.00002 -0.00001 -0.00003 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00008 -0.00006 -0.00002 0.00002 -0.00000 -0.00003 0.00001 0.00003 -0.00002 -0.00004 0.00001 -0.00001 -0.00000 0.00006 -0.00008 -0.00001 0.00003 0.00001 0.00004 -0.00000 -0.00005 -0.00001 0.00002 0.00001 0.00011 0.00018 0.00015 0.00013 0.00020 0.00018 0.00009 0.00013 0.00007 0.00009 0.00012 0.00006 -0.00009 -0.00012 -0.00008 0.00012 0.00013 0.00014 0.00017 0.00014 0.00013 -0.00042 -0.00047 -0.00045 -0.00165 -0.00166 -0.00166 0.00112 0.00112 0.00114 0.00000 -0.00001 -0.00001 -0.00010 -0.00011 -0.00011 -0.00007 -0.00008 -0.00008 0.00060 0.00058 0.00059 0.00060 0.00059 0.00059 0.00063 0.00061 0.00062 2.92623 3.47268 3.47491 3.96520 3.51201 3.03099 3.02492 2.82426 2.75814 2.76102 2.87333 2.06655 2.05936 2.06200 2.05902 2.88161 2.06425 2.06410 2.06498 2.06464 2.06139 2.05476 2.05984 2.06243 2.06162 2.05397 2.05946 1.83391 1.85487 1.70240 1.74643 1.81402 1.81082 2.00696 1.78735 2.01100 2.00576 2.10758 2.10015 1.97467 1.85039 1.87135 1.90526 1.95754 1.90042 2.02723 1.80497 1.88881 1.94289 1.90578 1.88786 1.96526 1.87086 1.80002 1.97324 1.94399 1.90089 1.89583 1.94784 1.95828 1.88215 1.88140 1.89570 1.84245 1.91818 1.92471 1.92706 1.91985 1.92983 1.92276 1.84080 1.91769 1.92386 1.93152 1.92529 -1.22123 0.86637 2.89449 -3.12669 -1.03908 0.98904 3.09928 -1.00309 1.00181 -1.29586 0.88496 2.88986 -2.93111 1.48846 -0.71674 -1.03073 3.11890 1.11909 1.48025 -2.92180 -0.73159 -2.89189 1.50771 -0.68593 -3.12410 1.08089 -1.05106 -1.02095 -3.09678 1.11150 -1.02628 1.03281 3.11596 -3.08210 -1.02301 1.06014 1.09333 -3.13077 -1.04762 -3.00759 -0.93483 1.19744 1.15189 -3.05854 -0.92627 -0.99527 1.07748 -3.07343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.003447 0.000645 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.856746e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 413 A 400 A 400 630 413 65 65 1312.6263152582 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 -0.0308676514 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.477454 0.000000 4.246660 2.098292 0.000000 5.523504 2.931917 1.603938 0.000000 3.643488 2.926164 1.600731 2.497638 0.000000 1.548472 4.186885 5.451786 6.682662 5.085011 0.000000 4.921496 3.047316 1.494539 2.617129 2.610015 6.083142 0.000000 1.837676 2.873459 3.408025 4.932679 3.359982 2.693529 3.595895 0.000000 2.808053 1.858453 3.036362 4.385779 3.627533 3.288314 3.282510 1.520503 0.000000 1.838853 5.057544 5.264158 6.621645 4.325043 2.715770 5.669948 2.764968 4.187900 0.000000 2.803837 5.317597 4.916047 6.184939 3.711988 4.067624 5.250507 3.318961 4.729521 1.524886 0.000000 6.709810 3.662242 2.664048 1.459547 3.886338 7.739116 3.130678 5.900629 5.082419 7.890943 7.514085 0.000000 4.566003 4.333117 2.656877 3.316034 1.461068 6.096156 3.097050 4.252308 4.794856 4.704698 3.645483 4.593549 0.000000 2.383658 3.817408 4.384549 5.942277 4.372676 2.786920 4.318216 1.093570 2.144622 2.855351 3.622780 6.826836 5.108246 0.000000 2.398034 3.133777 2.934446 4.513124 2.715335 3.592567 2.949691 1.089770 2.179340 2.843996 2.861016 5.544851 3.347727 1.776249 0.000000 3.015778 2.363381 3.990160 5.191995 4.555068 2.954141 4.321843 2.170015 1.091161 4.541084 5.360669 5.804973 5.789858 2.487437 3.086164 0.000000 3.762386 2.430502 3.171057 4.519878 4.059738 4.238084 2.936116 2.142046 1.089585 4.904968 5.310916 4.979690 5.071416 2.468628 2.506483 1.766122 0.000000 2.400475 5.462843 5.727048 7.200318 4.995739 2.892911 5.892880 2.788065 4.247177 1.092352 2.196190 8.372967 5.344079 2.452464 2.959703 4.532893 4.808804 0.000000 2.342495 5.754552 6.110125 7.362939 5.072241 2.827169 6.656052 3.691084 5.007609 1.092275 2.175517 8.676939 5.458812 3.764242 3.883478 5.209091 5.818643 1.777591 0.000000 3.754683 6.406060 5.920241 7.162920 4.675370 4.846528 6.150787 4.281070 5.742058 2.140923 1.092738 8.492639 4.370025 4.408381 3.812888 6.345485 6.267763 2.555825 2.474612 0.000000 2.967025 5.176237 4.687989 5.746567 3.269733 4.338916 5.277772 3.746227 4.975194 2.178445 1.092555 7.152041 3.191887 4.295335 3.274630 5.624514 5.650757 3.102063 2.548322 1.766161 0.000000 3.104579 4.998141 4.321788 5.674560 3.283806 4.453554 4.407851 2.981785 4.343314 2.184569 1.090840 6.918873 3.085519 3.294594 2.234950 5.129000 4.734325 2.530649 3.091603 1.764257 1.773275 0.000000 7.456384 4.460441 3.535074 2.040648 4.513248 8.492473 4.140822 6.820832 6.028267 8.647668 8.217206 1.087332 5.132179 7.790212 6.464456 6.701283 6.008736 9.212624 9.367249 9.179696 7.740569 7.687876 0.000000 7.155178 4.266625 2.941366 2.097970 4.196542 8.243312 2.880887 6.134875 5.396519 8.176520 7.695434 1.090018 4.643282 6.976222 5.654092 6.210742 5.102098 8.571318 9.043876 8.617498 7.425239 6.973763 1.788073 0.000000 6.635167 3.295176 2.933871 2.103756 4.340316 7.480377 3.380082 5.769033 4.713891 7.985747 7.811980 1.091392 5.271032 6.644428 5.599889 5.285781 4.574426 8.402318 8.763583 8.838819 7.523904 7.244895 1.784686 1.793115 0.000000 5.560833 4.811967 2.912031 3.062930 2.103284 7.070327 3.305045 5.183214 5.523995 5.790198 4.711831 4.196327 1.090959 6.064987 4.291130 6.531187 5.707616 6.431621 6.520916 5.379644 4.197147 4.143942 4.581275 4.166325 5.044264 0.000000 4.499134 4.915269 3.528188 4.125547 2.040405 6.039965 4.118897 4.587818 5.334958 4.394487 3.197203 5.486197 1.086909 5.411794 3.755855 6.248731 5.764961 5.164589 4.986534 3.802266 2.519612 2.918301 5.928081 5.635947 6.152104 1.786505 0.000000 4.649604 4.628890 2.944516 3.902360 2.098873 6.152975 2.866043 4.027320 4.705658 4.559019 3.452020 5.026432 1.089817 4.715316 2.986385 5.750614 4.815531 5.002871 5.437111 4.085374 3.319936 2.629745 5.703582 4.884934 5.643218 1.793635 1.786452 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:2.417,-.45,-.516;-.845,-1.6498,-.4057;-1.7335,.1739,.1308;-3.0573,.239,-.7723;-.7936,1.272,-.5569;3.3375,-1.6929,-.5924;-1.9529,.362,1.5972;1.4444,-.6697,1.0276;.4293,-1.7982,.9388;3.4742,.9396,.0607;2.7173,2.2615,.1313;-4.2903,-.4097,-.3373;-.8922,2.6765,-.1663;2.1709,-.9011,1.8116;.9757,.2881,1.2527;.9141,-2.7519,.724;-.0903,-1.8884,1.8923;3.9049,.6415,1.0193;4.2683,.9749,-.6886;3.4306,3.061,.3459;2.2274,2.4956,-.8168;1.9655,2.2643,.9217;-5.0106,-.2298,-1.1317;-4.6345,.0356,.5961;-4.1304,-1.4823,-.2144;-1.9058,3.0433,-.3346;-.1902,3.2052,-.8058;-.6107,2.7907,.8802; 0.9154955 0.3514616 0.2873249 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= 1.51D-05 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 -1676.61986748603 -1676.61986749 1 1.672776436653e+03 -6.592349629192e+03 1.930346607094e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246377035 LenY= 4246206025 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= 78.3553, EpsInf= 1.7778) 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=3251554239. 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= 4246732800 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= 1.21D+02 3.04D+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= 1.67D+01 4.84D-01. 84 vectors produced by pass 2 Test12= 2.50D-14 1.15D-09 XBig12= 2.16D-01 4.91D-02. 84 vectors produced by pass 3 Test12= 2.50D-14 1.15D-09 XBig12= 8.95D-04 3.34D-03. 84 vectors produced by pass 4 Test12= 2.50D-14 1.15D-09 XBig12= 4.31D-06 1.49D-04. 69 vectors produced by pass 5 Test12= 2.50D-14 1.15D-09 XBig12= 7.31D-09 5.57D-06. 16 vectors produced by pass 6 Test12= 2.50D-14 1.15D-09 XBig12= 8.77D-12 2.72D-07. 3 vectors produced by pass 7 Test12= 2.50D-14 1.15D-09 XBig12= 1.02D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 508 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.447 -5.276 216.325 -2.211 4.693 183.108 212.479 -9.244 221.065 -2.821 8.903 199.122 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17114.900S 2024-05-16T20:14:57.000 -88.95153 -88.86893 -77.20045 -19.17036 -19.16768 -19.10965 -19.09722 -10.22710 -10.22537 -10.22207 -10.20920 -10.20144 -10.16715 -8.02926 -7.95581 -6.68228 -5.99228 -5.99027 -5.98491 -5.91945 -5.91595 -5.90972 -4.84453 -4.84390 -4.84293 -1.09748 -1.04960 -1.01258 -0.99145 -0.83396 -0.79982 -0.75665 -0.72882 -0.70440 -0.68311 -0.63309 -0.59370 -0.57160 -0.52838 -0.50348 -0.48739 -0.48417 -0.47391 -0.46623 -0.46279 -0.45570 -0.45187 -0.44651 -0.42006 -0.41254 -0.40483 -0.39219 -0.37923 -0.37531 -0.36921 -0.36373 -0.35717 -0.35218 -0.34020 -0.32839 -0.31769 -0.31617 -0.28551 -0.27128 -0.24797 -0.01738 -0.00388 0.00390 0.00869 0.01290 0.02086 0.02430 0.03323 0.03566 0.03934 0.04138 0.05043 0.05461 0.05941 0.06179 0.06602 0.06978 0.07253 0.07581 0.08356 0.08509 0.09099 0.09794 0.09898 0.10340 0.10609 0.11272 0.11425 0.11697 0.12339 0.12695 0.12879 0.13398 0.13835 0.14395 0.14515 0.15358 0.15535 0.16205 0.16406 0.16794 0.17136 0.17560 0.18312 0.18609 0.19280 0.19566 0.20149 0.20686 0.21229 0.21544 0.21879 0.22162 0.22592 0.23427 0.24049 0.24897 0.25209 0.26279 0.26707 0.27222 0.28031 0.28266 0.28637 0.28838 0.29357 0.29782 0.30096 0.30488 0.30789 0.31478 0.31699 0.32506 0.33240 0.33537 0.33996 0.35105 0.35242 0.35478 0.36372 0.37237 0.37813 0.39310 0.39901 0.40311 0.41152 0.41910 0.43533 0.44006 0.45009 0.46878 0.47560 0.48065 0.48967 0.51112 0.51824 0.52201 0.53589 0.55057 0.55840 0.56442 0.58112 0.59510 0.60356 0.62224 0.62886 0.63674 0.64187 0.64675 0.65693 0.66728 0.67461 0.68158 0.68251 0.70280 0.70483 0.71270 0.71990 0.72207 0.72969 0.73751 0.74597 0.76185 0.76719 0.78516 0.79951 0.80949 0.83632 0.85291 0.85508 0.86058 0.87223 0.88644 0.91288 0.91498 0.93247 0.96572 0.98725 1.00046 1.00589 1.02476 1.02929 1.03398 1.04628 1.05178 1.05511 1.06270 1.09193 1.10809 1.11387 1.12505 1.13566 1.14103 1.15593 1.16796 1.17457 1.18383 1.20139 1.22501 1.22698 1.22948 1.27216 1.27872 1.28943 1.35951 1.37531 1.40056 1.42829 1.44727 1.45227 1.46374 1.48697 1.53305 1.53777 1.55236 1.55550 1.56002 1.56460 1.57096 1.57729 1.58337 1.58888 1.59997 1.60633 1.62421 1.62966 1.64342 1.65577 1.65721 1.66406 1.66934 1.67785 1.68459 1.69484 1.70444 1.71435 1.72456 1.72945 1.74781 1.75492 1.77064 1.78948 1.82047 1.83021 1.86808 1.87064 1.87760 1.89662 1.92395 1.93911 1.95260 1.99553 2.00480 2.00910 2.02144 2.04381 2.07831 2.09778 2.12151 2.12450 2.13303 2.15772 2.17556 2.18264 2.19002 2.20703 2.26726 2.30002 2.31314 2.34639 2.42983 2.44818 2.46433 2.48339 2.49079 2.49317 2.51652 2.52515 2.52930 2.53424 2.54686 2.55811 2.56694 2.56779 2.57988 2.61136 2.62205 2.62864 2.64261 2.65362 2.67604 2.68078 2.69471 2.74007 2.76064 2.77688 2.78442 2.80242 2.83349 2.83903 2.85273 2.86092 2.86754 2.88173 2.90073 2.93590 2.93936 2.95850 2.97000 2.99493 2.99925 3.01662 3.05007 3.06798 3.08264 3.09783 3.09828 3.14479 3.23681 3.25615 3.27019 3.31296 3.42485 3.47099 3.56494 3.74296 3.74790 3.76625 3.78159 3.79183 3.80007 3.80914 3.82291 3.84094 3.98234 3.99768 4.08572 4.16529 4.98460 5.01839 5.03878 5.05336 5.08773 5.09585 5.10705 5.14343 5.14786 5.23691 5.43147 5.46707 7.25432 7.93908 8.03501 13.95517 13.98961 14.03993 17.33698 17.38332 17.39917 17.44642 17.46271 17.47606 23.83222 23.85137 23.85884 23.90408 23.91772 23.96670 49.88086 49.88855 49.90119 49.91572 163.36073 189.12787 189.18783 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 0.731554 0.062213 0.281639 -0.211066 -0.202205 -0.631232 -0.447619 -0.387446 -0.663150 -0.512021 -0.523078 -0.290232 -0.353523 0.252834 0.229790 0.246692 0.264551 0.238884 0.229640 0.177926 0.172559 0.172449 0.192169 0.194264 0.190564 0.197058 0.192374 0.194411 -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 0.731554 0.062213 0.281639 -0.211066 -0.202205 -0.631232 -0.447619 0.095178 -0.151907 -0.043497 -0.000144 0.286765 0.230321 0.00000 -1.08318619e+00 2.39839576e+00 8.15467579e-01 2.17447163e+02 -5.27595820e+00 2.16325359e+02 -2.21112542e+00 4.69338374e+00 1.83107661e+02 -13.0700 0.0006 0.0017 0.0020 4.7815 15.3255 26.1978 41.5932 50.5352 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 23.1465 40.6147 49.6974 70.3805 77.7815 91.9956 102.6060 109.8621 125.0726 136.9574 173.6368 188.2803 196.9853 213.8447 230.9854 266.7737 273.4566 306.4847 346.6165 371.9607 380.9728 398.4965 457.6773 461.7927 570.1457 601.0022 632.8206 661.8540 738.2376 788.9808 789.2157 860.7471 920.9126 948.9875 983.5709 985.3613 1018.6502 1036.1797 1059.9312 1073.4685 1158.0920 1163.5660 1168.2009 1175.7905 1189.2700 1194.3693 1220.5007 1258.0920 1293.0362 1317.4231 1331.0944 1413.0997 1445.0022 1450.4432 1450.9533 1466.4115 1470.5639 1473.3551 1475.8439 1476.7767 1477.2159 1480.9069 1482.5184 3040.8426 3052.1496 3055.5187 3056.2972 3059.0070 3081.1729 3102.8267 3109.0217 3126.2884 3129.8659 3136.8089 3139.7063 3140.4447 3166.4155 3169.5433 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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) 0 1-A -1676.6198675 3.191E-9 9.149E-6 0.2195347 0.2375237 -1676.3823438 -1676.3813997 -1676.4481663 4.7777859,0.8894185,-5.6672043,0.4932049,17.7990703,-9.2636351 C01 [X(C6H15O4P1S2)] 0.8784911 0.3181815 -2.5918325 1.0281059 -0.0745669 -0.6252852 0.0819233 0.6261207 -0.2253708 -0.4092119 0.0378334 1.6707472 -0.6279873 -0.0569927 0.173463 -0.1285162 -0.2682036 0.085388 0.3091577 0.1628111 -0.616234 3.3872071 -0.1065109 0.0579372 0.3114351 2.9117402 -0.325166 -0.567191 -0.2119462 3.2011886 -2.4223804 -0.0104875 -0.1740214 -0.1700432 -0.9748564 0.0732525 -0.117247 0.0566362 -0.8351455 -0.9833546 0.3437757 -0.3354151 0.263964 -1.410298 0.6957482 -0.0930442 0.6748141 -1.8158366 -1.091144 0.0390813 0.7056054 -0.1940313 -0.7768048 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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:-2.2701,.4651,.8244;.9823,-.5542,1.5139;1.7261,-.2465,-.4238;3.1604,.4301,-.184;.8559,.9786,-.9754;-3.1292,.0369,2.0395;1.7318,-1.4588,-1.2979;-1.5164,-1.0902,.2001;-.4621,-1.6608,1.1354;-3.443,.7395,-.565;-2.7475,1.228,-1.831;4.3412,-.3915,.0635;.8524,1.2983,-2.4011;-2.3373,-1.8064,.1051;-1.1157,-.8794,-.7912;-.8802,-1.8769,2.1198;-.0783,-2.591,.7176;-3.9935,-.1925,-.7117;-4.1251,1.4949,-.1685;-3.5099,1.4993,-2.5654;-2.1378,2.114,-1.6387;-2.1143,.4595,-2.2762;5.1592,.3098,.2092;4.5364,-1.0297,-.7983;4.2012,-.9938,.9628;1.8669,1.5114,-2.7412;.2297,2.1838,-2.4981;.4235,.4705,-2.9654; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/wate #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Oxydemeton-methyl CONF317 water 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 1312.6263152582 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 -0.0308676514 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.477454 0.000000 4.246660 2.098292 0.000000 5.523504 2.931917 1.603938 0.000000 3.643488 2.926164 1.600731 2.497638 0.000000 1.548472 4.186885 5.451786 6.682662 5.085011 0.000000 4.921496 3.047316 1.494539 2.617129 2.610015 6.083142 0.000000 1.837676 2.873459 3.408025 4.932679 3.359982 2.693529 3.595895 0.000000 2.808053 1.858453 3.036362 4.385779 3.627533 3.288314 3.282510 1.520503 0.000000 1.838853 5.057544 5.264158 6.621645 4.325043 2.715770 5.669948 2.764968 4.187900 0.000000 2.803837 5.317597 4.916047 6.184939 3.711988 4.067624 5.250507 3.318961 4.729521 1.524886 0.000000 6.709810 3.662242 2.664048 1.459547 3.886338 7.739116 3.130678 5.900629 5.082419 7.890943 7.514085 0.000000 4.566003 4.333117 2.656877 3.316034 1.461068 6.096156 3.097050 4.252308 4.794856 4.704698 3.645483 4.593549 0.000000 2.383658 3.817408 4.384549 5.942277 4.372676 2.786920 4.318216 1.093570 2.144622 2.855351 3.622780 6.826836 5.108246 0.000000 2.398034 3.133777 2.934446 4.513124 2.715335 3.592567 2.949691 1.089770 2.179340 2.843996 2.861016 5.544851 3.347727 1.776249 0.000000 3.015778 2.363381 3.990160 5.191995 4.555068 2.954141 4.321843 2.170015 1.091161 4.541084 5.360669 5.804973 5.789858 2.487437 3.086164 0.000000 3.762386 2.430502 3.171057 4.519878 4.059738 4.238084 2.936116 2.142046 1.089585 4.904968 5.310916 4.979690 5.071416 2.468628 2.506483 1.766122 0.000000 2.400475 5.462843 5.727048 7.200318 4.995739 2.892911 5.892880 2.788065 4.247177 1.092352 2.196190 8.372967 5.344079 2.452464 2.959703 4.532893 4.808804 0.000000 2.342495 5.754552 6.110125 7.362939 5.072241 2.827169 6.656052 3.691084 5.007609 1.092275 2.175517 8.676939 5.458812 3.764242 3.883478 5.209091 5.818643 1.777591 0.000000 3.754683 6.406060 5.920241 7.162920 4.675370 4.846528 6.150787 4.281070 5.742058 2.140923 1.092738 8.492639 4.370025 4.408381 3.812888 6.345485 6.267763 2.555825 2.474612 0.000000 2.967025 5.176237 4.687989 5.746567 3.269733 4.338916 5.277772 3.746227 4.975194 2.178445 1.092555 7.152041 3.191887 4.295335 3.274630 5.624514 5.650757 3.102063 2.548322 1.766161 0.000000 3.104579 4.998141 4.321788 5.674560 3.283806 4.453554 4.407851 2.981785 4.343314 2.184569 1.090840 6.918873 3.085519 3.294594 2.234950 5.129000 4.734325 2.530649 3.091603 1.764257 1.773275 0.000000 7.456384 4.460441 3.535074 2.040648 4.513248 8.492473 4.140822 6.820832 6.028267 8.647668 8.217206 1.087332 5.132179 7.790212 6.464456 6.701283 6.008736 9.212624 9.367249 9.179696 7.740569 7.687876 0.000000 7.155178 4.266625 2.941366 2.097970 4.196542 8.243312 2.880887 6.134875 5.396519 8.176520 7.695434 1.090018 4.643282 6.976222 5.654092 6.210742 5.102098 8.571318 9.043876 8.617498 7.425239 6.973763 1.788073 0.000000 6.635167 3.295176 2.933871 2.103756 4.340316 7.480377 3.380082 5.769033 4.713891 7.985747 7.811980 1.091392 5.271032 6.644428 5.599889 5.285781 4.574426 8.402318 8.763583 8.838819 7.523904 7.244895 1.784686 1.793115 0.000000 5.560833 4.811967 2.912031 3.062930 2.103284 7.070327 3.305045 5.183214 5.523995 5.790198 4.711831 4.196327 1.090959 6.064987 4.291130 6.531187 5.707616 6.431621 6.520916 5.379644 4.197147 4.143942 4.581275 4.166325 5.044264 0.000000 4.499134 4.915269 3.528188 4.125547 2.040405 6.039965 4.118897 4.587818 5.334958 4.394487 3.197203 5.486197 1.086909 5.411794 3.755855 6.248731 5.764961 5.164589 4.986534 3.802266 2.519612 2.918301 5.928081 5.635947 6.152104 1.786505 0.000000 4.649604 4.628890 2.944516 3.902360 2.098873 6.152975 2.866043 4.027320 4.705658 4.559019 3.452020 5.026432 1.089817 4.715316 2.986385 5.750614 4.815531 5.002871 5.437111 4.085374 3.319936 2.629745 5.703582 4.884934 5.643218 1.793635 1.786452 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:2.417,-.45,-.516;-.845,-1.6498,-.4057;-1.7335,.1739,.1308;-3.0573,.239,-.7723;-.7936,1.272,-.5569;3.3375,-1.6929,-.5924;-1.9529,.362,1.5972;1.4444,-.6697,1.0276;.4293,-1.7982,.9388;3.4742,.9396,.0607;2.7173,2.2615,.1313;-4.2903,-.4097,-.3373;-.8922,2.6765,-.1663;2.1709,-.9011,1.8116;.9757,.2881,1.2527;.9141,-2.7519,.724;-.0903,-1.8884,1.8923;3.9049,.6415,1.0193;4.2683,.9749,-.6886;3.4306,3.061,.3459;2.2274,2.4956,-.8168;1.9655,2.2643,.9217;-5.0106,-.2298,-1.1317;-4.6345,.0356,.5961;-4.1304,-1.4823,-.2144;-1.9058,3.0433,-.3346;-.1902,3.2052,-.8058;-.6107,2.7907,.8802; 0.9154955 0.3514616 0.2873249 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= 1.51D-05 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 -1676.61986748602 -1676.61986749 1 1.672776435803e+03 -6.592349627194e+03 1.930346605947e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246377035 LenY= 4246206025 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. PT304.600S 2024-05-16T20:15:11.000 -88.95153 -88.86893 -77.20045 -19.17036 -19.16768 -19.10964 -19.09722 -10.22710 -10.22537 -10.22207 -10.20920 -10.20144 -10.16715 -8.02926 -7.95581 -6.68228 -5.99228 -5.99027 -5.98491 -5.91945 -5.91595 -5.90972 -4.84453 -4.84390 -4.84293 -1.09748 -1.04960 -1.01258 -0.99145 -0.83396 -0.79982 -0.75665 -0.72882 -0.70440 -0.68311 -0.63309 -0.59370 -0.57160 -0.52838 -0.50348 -0.48739 -0.48417 -0.47391 -0.46623 -0.46279 -0.45570 -0.45187 -0.44651 -0.42006 -0.41254 -0.40483 -0.39219 -0.37923 -0.37531 -0.36921 -0.36373 -0.35717 -0.35218 -0.34020 -0.32839 -0.31769 -0.31617 -0.28551 -0.27128 -0.24797 -0.01738 -0.00388 0.00390 0.00869 0.01290 0.02086 0.02430 0.03323 0.03566 0.03934 0.04138 0.05043 0.05461 0.05941 0.06179 0.06602 0.06978 0.07253 0.07581 0.08356 0.08509 0.09099 0.09794 0.09898 0.10340 0.10609 0.11272 0.11425 0.11697 0.12339 0.12695 0.12879 0.13398 0.13835 0.14395 0.14515 0.15358 0.15535 0.16205 0.16406 0.16794 0.17136 0.17560 0.18312 0.18609 0.19280 0.19566 0.20149 0.20686 0.21229 0.21544 0.21879 0.22162 0.22592 0.23427 0.24049 0.24897 0.25209 0.26279 0.26707 0.27222 0.28031 0.28266 0.28637 0.28838 0.29357 0.29782 0.30096 0.30488 0.30789 0.31478 0.31699 0.32506 0.33240 0.33537 0.33996 0.35105 0.35242 0.35478 0.36372 0.37237 0.37813 0.39310 0.39901 0.40311 0.41152 0.41910 0.43533 0.44006 0.45009 0.46878 0.47560 0.48065 0.48967 0.51112 0.51824 0.52201 0.53589 0.55057 0.55840 0.56442 0.58112 0.59510 0.60356 0.62224 0.62886 0.63674 0.64187 0.64675 0.65693 0.66728 0.67461 0.68158 0.68251 0.70280 0.70483 0.71270 0.71990 0.72207 0.72969 0.73751 0.74597 0.76185 0.76719 0.78516 0.79951 0.80949 0.83632 0.85291 0.85508 0.86058 0.87223 0.88644 0.91288 0.91498 0.93247 0.96572 0.98725 1.00046 1.00589 1.02476 1.02929 1.03398 1.04628 1.05178 1.05511 1.06270 1.09193 1.10809 1.11387 1.12505 1.13566 1.14103 1.15593 1.16796 1.17457 1.18383 1.20139 1.22501 1.22698 1.22948 1.27216 1.27872 1.28943 1.35951 1.37531 1.40056 1.42829 1.44727 1.45227 1.46374 1.48697 1.53305 1.53777 1.55236 1.55550 1.56002 1.56460 1.57096 1.57729 1.58337 1.58888 1.59997 1.60633 1.62421 1.62966 1.64342 1.65577 1.65721 1.66406 1.66934 1.67785 1.68459 1.69484 1.70444 1.71435 1.72456 1.72945 1.74781 1.75492 1.77064 1.78948 1.82047 1.83021 1.86808 1.87064 1.87760 1.89662 1.92395 1.93911 1.95260 1.99553 2.00480 2.00910 2.02144 2.04381 2.07831 2.09778 2.12151 2.12450 2.13303 2.15772 2.17556 2.18264 2.19002 2.20703 2.26726 2.30002 2.31314 2.34639 2.42983 2.44818 2.46433 2.48339 2.49079 2.49317 2.51652 2.52515 2.52930 2.53424 2.54686 2.55811 2.56694 2.56779 2.57988 2.61136 2.62205 2.62864 2.64261 2.65362 2.67604 2.68078 2.69471 2.74007 2.76064 2.77688 2.78442 2.80242 2.83349 2.83903 2.85273 2.86092 2.86754 2.88173 2.90073 2.93590 2.93936 2.95850 2.97000 2.99493 2.99925 3.01662 3.05007 3.06798 3.08264 3.09783 3.09828 3.14479 3.23681 3.25615 3.27019 3.31296 3.42485 3.47099 3.56494 3.74296 3.74790 3.76625 3.78159 3.79183 3.80007 3.80914 3.82291 3.84094 3.98234 3.99768 4.08572 4.16529 4.98460 5.01839 5.03878 5.05336 5.08773 5.09585 5.10705 5.14343 5.14786 5.23691 5.43147 5.46707 7.25432 7.93908 8.03501 13.95517 13.98961 14.03993 17.33698 17.38332 17.39917 17.44642 17.46271 17.47606 23.83222 23.85137 23.85884 23.90408 23.91772 23.96670 49.88086 49.88855 49.90119 49.91572 163.36073 189.12787 189.18783 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 0.731554 0.062213 0.281639 -0.211066 -0.202205 -0.631232 -0.447618 -0.387447 -0.663150 -0.512021 -0.523078 -0.290231 -0.353523 0.252834 0.229790 0.246692 0.264551 0.238884 0.229640 0.177926 0.172559 0.172449 0.192169 0.194264 0.190564 0.197058 0.192374 0.194411 -0.00000 -2.7532 6.0961 2.0727 7.0028 -99.8579 -94.9416 -108.6953 21.9250 14.1429 -7.0673 1.3070 6.2234 -7.5304 21.9250 14.1429 -7.0673 -141.8832 49.4030 -5.8442 -30.4450 67.6625 5.4280 16.8582 -1.7396 10.0141 -12.8814 -3198.4195 -1204.6889 -434.7388 326.0216 125.9066 30.9732 -32.3533 40.8196 -19.0010 -865.0307 -672.7538 -282.3901 -40.7222 26.4370 12.3979 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Oxydemeton-methyl CONF317 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1676.6198675 RMSD=3.731e-09 Dipole=0.8784905,0.3181797,-2.5918342 Quadrupole=4.7777882,0.8894202,-5.6672084,0.4931949,17.7990658,-9.2636317 PG=C01 [X(C6H15O4P1S2)] 0 -2.2701107226 0.4651229629 0.8244342741 0 0.982302829 -0.5542471197 1.5139110108 0 1.7260822106 -0.2464706171 -0.423844655 0 3.1604416876 0.4300747851 -0.1840165717 0 0.8558868568 0.9786286744 -0.9754154981 0 -3.1291806692 0.0369064814 2.0395036968 0 1.7318306064 -1.4587709333 -1.2978815743 0 -1.5163632525 -1.0902192495 0.2000731805 0 -0.4620627904 -1.6607700428 1.1354085319 0 -3.4429905461 0.7394968454 -0.5649726572 0 -2.7475217925 1.2280422982 -1.8310383995 0 4.3411546012 -0.3914601535 0.063521367 0 0.8524307675 1.2982781171 -2.4010845817 0 -2.3373121849 -1.8063959198 0.1050520932 0 -1.1156600228 -0.8793541282 -0.7911740621 0 -0.8802251193 -1.8769116076 2.1198147488 0 -0.0782782514 -2.5910208686 0.7176316635 0 -3.9934713956 -0.1925251596 -0.7117315424 0 -4.1250755965 1.4949046009 -0.168508992 0 -3.5098747494 1.4992754041 -2.5654266651 0 -2.1378014814 2.1139977744 -1.6386821686 0 -2.1142553526 0.4594625377 -2.276225474 0 5.1592275358 0.3098365921 0.2092300477 0 4.5364294847 -1.0296538999 -0.7982877978 0 4.2012067717 -0.993758145 0.9628480029 0 1.8668844903 1.5114240746 -2.7411498923 0 0.2296646049 2.1837794947 -2.4981471375 0 0.4235487524 0.4704566691 -2.9654187909 Gaussian 16 16-May-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=Water) 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:-2.2701,.4651,.8244;.9823,-.5542,1.5139;1.7261,-.2465,-.4238;3.1604,.4301,-.184;.8559,.9786,-.9754;-3.1292,.0369,2.0395;1.7318,-1.4588,-1.2979;-1.5164,-1.0902,.2001;-.4621,-1.6608,1.1354;-3.443,.7395,-.565;-2.7475,1.228,-1.831;4.3412,-.3915,.0635;.8524,1.2983,-2.4011;-2.3373,-1.8064,.1051;-1.1157,-.8794,-.7912;-.8802,-1.8769,2.1198;-.0783,-2.591,.7176;-3.9935,-.1925,-.7117;-4.1251,1.4949,-.1685;-3.5099,1.4993,-2.5654;-2.1378,2.114,-1.6387;-2.1143,.4595,-2.2762;5.1592,.3098,.2092;4.5364,-1.0297,-.7983;4.2012,-.9938,.9628;1.8669,1.5114,-2.7412;.2297,2.1838,-2.4981;.4235,.4705,-2.9654; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/wate #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF317 water 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 1312.6263152582 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 -0.0308676514 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.477454 0.000000 4.246660 2.098292 0.000000 5.523504 2.931917 1.603938 0.000000 3.643488 2.926164 1.600731 2.497638 0.000000 1.548472 4.186885 5.451786 6.682662 5.085011 0.000000 4.921496 3.047316 1.494539 2.617129 2.610015 6.083142 0.000000 1.837676 2.873459 3.408025 4.932679 3.359982 2.693529 3.595895 0.000000 2.808053 1.858453 3.036362 4.385779 3.627533 3.288314 3.282510 1.520503 0.000000 1.838853 5.057544 5.264158 6.621645 4.325043 2.715770 5.669948 2.764968 4.187900 0.000000 2.803837 5.317597 4.916047 6.184939 3.711988 4.067624 5.250507 3.318961 4.729521 1.524886 0.000000 6.709810 3.662242 2.664048 1.459547 3.886338 7.739116 3.130678 5.900629 5.082419 7.890943 7.514085 0.000000 4.566003 4.333117 2.656877 3.316034 1.461068 6.096156 3.097050 4.252308 4.794856 4.704698 3.645483 4.593549 0.000000 2.383658 3.817408 4.384549 5.942277 4.372676 2.786920 4.318216 1.093570 2.144622 2.855351 3.622780 6.826836 5.108246 0.000000 2.398034 3.133777 2.934446 4.513124 2.715335 3.592567 2.949691 1.089770 2.179340 2.843996 2.861016 5.544851 3.347727 1.776249 0.000000 3.015778 2.363381 3.990160 5.191995 4.555068 2.954141 4.321843 2.170015 1.091161 4.541084 5.360669 5.804973 5.789858 2.487437 3.086164 0.000000 3.762386 2.430502 3.171057 4.519878 4.059738 4.238084 2.936116 2.142046 1.089585 4.904968 5.310916 4.979690 5.071416 2.468628 2.506483 1.766122 0.000000 2.400475 5.462843 5.727048 7.200318 4.995739 2.892911 5.892880 2.788065 4.247177 1.092352 2.196190 8.372967 5.344079 2.452464 2.959703 4.532893 4.808804 0.000000 2.342495 5.754552 6.110125 7.362939 5.072241 2.827169 6.656052 3.691084 5.007609 1.092275 2.175517 8.676939 5.458812 3.764242 3.883478 5.209091 5.818643 1.777591 0.000000 3.754683 6.406060 5.920241 7.162920 4.675370 4.846528 6.150787 4.281070 5.742058 2.140923 1.092738 8.492639 4.370025 4.408381 3.812888 6.345485 6.267763 2.555825 2.474612 0.000000 2.967025 5.176237 4.687989 5.746567 3.269733 4.338916 5.277772 3.746227 4.975194 2.178445 1.092555 7.152041 3.191887 4.295335 3.274630 5.624514 5.650757 3.102063 2.548322 1.766161 0.000000 3.104579 4.998141 4.321788 5.674560 3.283806 4.453554 4.407851 2.981785 4.343314 2.184569 1.090840 6.918873 3.085519 3.294594 2.234950 5.129000 4.734325 2.530649 3.091603 1.764257 1.773275 0.000000 7.456384 4.460441 3.535074 2.040648 4.513248 8.492473 4.140822 6.820832 6.028267 8.647668 8.217206 1.087332 5.132179 7.790212 6.464456 6.701283 6.008736 9.212624 9.367249 9.179696 7.740569 7.687876 0.000000 7.155178 4.266625 2.941366 2.097970 4.196542 8.243312 2.880887 6.134875 5.396519 8.176520 7.695434 1.090018 4.643282 6.976222 5.654092 6.210742 5.102098 8.571318 9.043876 8.617498 7.425239 6.973763 1.788073 0.000000 6.635167 3.295176 2.933871 2.103756 4.340316 7.480377 3.380082 5.769033 4.713891 7.985747 7.811980 1.091392 5.271032 6.644428 5.599889 5.285781 4.574426 8.402318 8.763583 8.838819 7.523904 7.244895 1.784686 1.793115 0.000000 5.560833 4.811967 2.912031 3.062930 2.103284 7.070327 3.305045 5.183214 5.523995 5.790198 4.711831 4.196327 1.090959 6.064987 4.291130 6.531187 5.707616 6.431621 6.520916 5.379644 4.197147 4.143942 4.581275 4.166325 5.044264 0.000000 4.499134 4.915269 3.528188 4.125547 2.040405 6.039965 4.118897 4.587818 5.334958 4.394487 3.197203 5.486197 1.086909 5.411794 3.755855 6.248731 5.764961 5.164589 4.986534 3.802266 2.519612 2.918301 5.928081 5.635947 6.152104 1.786505 0.000000 4.649604 4.628890 2.944516 3.902360 2.098873 6.152975 2.866043 4.027320 4.705658 4.559019 3.452020 5.026432 1.089817 4.715316 2.986385 5.750614 4.815531 5.002871 5.437111 4.085374 3.319936 2.629745 5.703582 4.884934 5.643218 1.793635 1.786452 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:2.417,-.45,-.516;-.845,-1.6498,-.4057;-1.7335,.1739,.1308;-3.0573,.239,-.7723;-.7936,1.272,-.5569;3.3375,-1.6929,-.5924;-1.9529,.362,1.5972;1.4444,-.6697,1.0276;.4293,-1.7982,.9388;3.4742,.9396,.0607;2.7173,2.2615,.1313;-4.2903,-.4097,-.3373;-.8922,2.6765,-.1663;2.1709,-.9011,1.8116;.9757,.2881,1.2527;.9141,-2.7519,.724;-.0903,-1.8884,1.8923;3.9049,.6415,1.0193;4.2683,.9749,-.6886;3.4306,3.061,.3459;2.2274,2.4956,-.8168;1.9655,2.2643,.9217;-5.0106,-.2298,-1.1317;-4.6345,.0356,.5961;-4.1304,-1.4823,-.2144;-1.9058,3.0433,-.3346;-.1902,3.2052,-.8058;-.6107,2.7907,.8802; 0.9154955 0.3514616 0.2873249 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= 1.51D-05 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 -1676.61986748602 -1676.61986749 1 1.672776435803e+03 -6.592349627194e+03 1.930346605947e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246377035 LenY= 4246206025 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 5.3943 229.84 0.0200 0.000 64 66 -0.23717 65 66 0.62959 65 68 0.15052 -1676.42162882 2 Singlet-A 5.5954 221.58 0.0185 0.000 64 66 -0.32704 65 67 0.45148 65 68 -0.36979 65 69 -0.13792 3 Singlet-A 5.7752 214.68 0.0150 0.000 64 66 0.52599 64 67 0.10231 65 66 0.27132 65 67 0.29281 65 68 -0.10747 65 70 -0.13623 4 Singlet-A 6.0585 204.64 0.0071 0.000 64 67 -0.18201 65 66 -0.14633 65 67 0.39699 65 68 0.44520 65 69 0.25709 5 Singlet-A 6.2255 199.15 0.0465 0.000 64 66 0.14116 64 67 -0.25558 65 67 0.11727 65 69 -0.12648 65 70 0.56494 65 71 0.14384 65 72 -0.14719 6 Singlet-A 6.3336 195.76 0.0033 0.000 63 66 -0.10092 64 67 -0.20379 65 68 -0.29265 65 69 0.54382 65 72 0.15984 7 Singlet-A 6.3739 194.52 0.0119 0.000 63 66 0.22102 63 67 -0.15169 63 68 0.23127 64 66 -0.11458 64 67 0.43924 64 68 -0.13038 65 67 0.10033 65 69 0.23249 65 70 0.23809 8 Singlet-A 6.4371 192.61 0.0049 0.000 63 66 0.39641 63 67 -0.24389 63 68 0.26093 64 67 -0.34345 64 68 -0.11383 64 69 -0.12094 65 70 -0.14954 9 Singlet-A 6.6414 186.68 0.0320 0.000 63 66 0.39100 63 67 0.29343 63 68 -0.16471 64 68 0.22192 65 68 -0.11297 65 71 -0.14071 65 72 -0.31952 10 Singlet-A 6.7007 185.03 0.0075 0.000 63 66 0.13171 63 67 0.19541 63 68 -0.16107 64 68 -0.19722 64 69 -0.28928 65 70 -0.10043 65 71 0.44062 65 73 -0.17978 PT9101.500S 2024-05-16T20:21:36.000 -88.95153 -88.86893 -77.20045 -19.17036 -19.16768 -19.10964 -19.09722 -10.22710 -10.22537 -10.22207 -10.20920 -10.20144 -10.16715 -8.02926 -7.95581 -6.68228 -5.99228 -5.99027 -5.98491 -5.91945 -5.91595 -5.90972 -4.84453 -4.84390 -4.84293 -1.09748 -1.04960 -1.01258 -0.99145 -0.83396 -0.79982 -0.75665 -0.72882 -0.70440 -0.68311 -0.63309 -0.59370 -0.57160 -0.52838 -0.50348 -0.48739 -0.48417 -0.47391 -0.46623 -0.46279 -0.45570 -0.45187 -0.44651 -0.42006 -0.41254 -0.40483 -0.39219 -0.37923 -0.37531 -0.36921 -0.36373 -0.35717 -0.35218 -0.34020 -0.32839 -0.31769 -0.31617 -0.28551 -0.27128 -0.24797 -0.01738 -0.00388 0.00390 0.00869 0.01290 0.02086 0.02430 0.03323 0.03566 0.03934 0.04138 0.05043 0.05461 0.05941 0.06179 0.06602 0.06978 0.07253 0.07581 0.08356 0.08509 0.09099 0.09794 0.09898 0.10340 0.10609 0.11272 0.11425 0.11697 0.12339 0.12695 0.12879 0.13398 0.13835 0.14395 0.14515 0.15358 0.15535 0.16205 0.16406 0.16794 0.17136 0.17560 0.18312 0.18609 0.19280 0.19566 0.20149 0.20686 0.21229 0.21544 0.21879 0.22162 0.22592 0.23427 0.24049 0.24897 0.25209 0.26279 0.26707 0.27222 0.28031 0.28266 0.28637 0.28838 0.29357 0.29782 0.30096 0.30488 0.30789 0.31478 0.31699 0.32506 0.33240 0.33537 0.33996 0.35105 0.35242 0.35478 0.36372 0.37237 0.37813 0.39310 0.39901 0.40311 0.41152 0.41910 0.43533 0.44006 0.45009 0.46878 0.47560 0.48065 0.48967 0.51112 0.51824 0.52201 0.53589 0.55057 0.55840 0.56442 0.58112 0.59510 0.60356 0.62224 0.62886 0.63674 0.64187 0.64675 0.65693 0.66728 0.67461 0.68158 0.68251 0.70280 0.70483 0.71270 0.71990 0.72207 0.72969 0.73751 0.74597 0.76185 0.76719 0.78516 0.79951 0.80949 0.83632 0.85291 0.85508 0.86058 0.87223 0.88644 0.91288 0.91498 0.93247 0.96572 0.98725 1.00046 1.00589 1.02476 1.02929 1.03398 1.04628 1.05178 1.05511 1.06270 1.09193 1.10809 1.11387 1.12505 1.13566 1.14103 1.15593 1.16796 1.17457 1.18383 1.20139 1.22501 1.22698 1.22948 1.27216 1.27872 1.28943 1.35951 1.37531 1.40056 1.42829 1.44727 1.45227 1.46374 1.48697 1.53305 1.53777 1.55236 1.55550 1.56002 1.56460 1.57096 1.57729 1.58337 1.58888 1.59997 1.60633 1.62421 1.62966 1.64342 1.65577 1.65721 1.66406 1.66934 1.67785 1.68459 1.69484 1.70444 1.71435 1.72456 1.72945 1.74781 1.75492 1.77064 1.78948 1.82047 1.83021 1.86808 1.87064 1.87760 1.89662 1.92395 1.93911 1.95260 1.99553 2.00480 2.00910 2.02144 2.04381 2.07831 2.09778 2.12151 2.12450 2.13303 2.15772 2.17556 2.18264 2.19002 2.20703 2.26726 2.30002 2.31314 2.34639 2.42983 2.44818 2.46433 2.48339 2.49079 2.49317 2.51652 2.52515 2.52930 2.53424 2.54686 2.55811 2.56694 2.56779 2.57988 2.61136 2.62205 2.62864 2.64261 2.65362 2.67604 2.68078 2.69471 2.74007 2.76064 2.77688 2.78442 2.80242 2.83349 2.83903 2.85273 2.86092 2.86754 2.88173 2.90073 2.93590 2.93936 2.95850 2.97000 2.99493 2.99925 3.01662 3.05007 3.06798 3.08264 3.09783 3.09828 3.14479 3.23681 3.25615 3.27019 3.31296 3.42485 3.47099 3.56494 3.74296 3.74790 3.76625 3.78159 3.79183 3.80007 3.80914 3.82291 3.84094 3.98234 3.99768 4.08572 4.16529 4.98460 5.01839 5.03878 5.05336 5.08773 5.09585 5.10705 5.14343 5.14786 5.23691 5.43147 5.46707 7.25432 7.93908 8.03501 13.95517 13.98961 14.03993 17.33698 17.38332 17.39917 17.44642 17.46271 17.47606 23.83222 23.85137 23.85884 23.90408 23.91772 23.96670 49.88086 49.88855 49.90119 49.91572 163.36073 189.12787 189.18783 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 0.731554 0.062213 0.281639 -0.211066 -0.202205 -0.631232 -0.447618 -0.387447 -0.663150 -0.512021 -0.523078 -0.290231 -0.353523 0.252834 0.229790 0.246692 0.264551 0.238884 0.229640 0.177926 0.172559 0.172449 0.192169 0.194264 0.190564 0.197058 0.192374 0.194411 -0.00000 -2.7532 6.0961 2.0727 7.0028 -99.8579 -94.9416 -108.6953 21.9250 14.1429 -7.0673 1.3070 6.2234 -7.5304 21.9250 14.1429 -7.0673 -141.8832 49.4030 -5.8442 -30.4450 67.6625 5.4280 16.8582 -1.7396 10.0141 -12.8814 -3198.4195 -1204.6889 -434.7388 326.0216 125.9066 30.9732 -32.3533 40.8196 -19.0010 -865.0307 -672.7538 -282.3901 -40.7222 26.4370 12.3979 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Oxydemeton-methyl CONF317 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1676.6198675 RMSD=3.731e-09 PG=C01 [X(C6H15O4P1S2)] 0 -2.2701107226 0.4651229629 0.8244342741 0 0.982302829 -0.5542471197 1.5139110108 0 1.7260822106 -0.2464706171 -0.423844655 0 3.1604416876 0.4300747851 -0.1840165717 0 0.8558868568 0.9786286744 -0.9754154981 0 -3.1291806692 0.0369064814 2.0395036968 0 1.7318306064 -1.4587709333 -1.2978815743 0 -1.5163632525 -1.0902192495 0.2000731805 0 -0.4620627904 -1.6607700428 1.1354085319 0 -3.4429905461 0.7394968454 -0.5649726572 0 -2.7475217925 1.2280422982 -1.8310383995 0 4.3411546012 -0.3914601535 0.063521367 0 0.8524307675 1.2982781171 -2.4010845817 0 -2.3373121849 -1.8063959198 0.1050520932 0 -1.1156600228 -0.8793541282 -0.7911740621 0 -0.8802251193 -1.8769116076 2.1198147488 0 -0.0782782514 -2.5910208686 0.7176316635 0 -3.9934713956 -0.1925251596 -0.7117315424 0 -4.1250755965 1.4949046009 -0.168508992 0 -3.5098747494 1.4992754041 -2.5654266651 0 -2.1378014814 2.1139977744 -1.6386821686 0 -2.1142553526 0.4594625377 -2.276225474 0 5.1592275358 0.3098365921 0.2092300477 0 4.5364294847 -1.0296538999 -0.7982877978 0 4.2012067717 -0.993758145 0.9628480029 0 1.8668844903 1.5114240746 -2.7411498923 0 0.2296646049 2.1837794947 -2.4981471375 0 0.4235487524 0.4704566691 -2.9654187909 Gaussian 16 16-May-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=Water) 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:-2.2701,.4651,.8244;.9823,-.5542,1.5139;1.7261,-.2465,-.4238;3.1604,.4301,-.184;.8559,.9786,-.9754;-3.1292,.0369,2.0395;1.7318,-1.4588,-1.2979;-1.5164,-1.0902,.2001;-.4621,-1.6608,1.1354;-3.443,.7395,-.565;-2.7475,1.228,-1.831;4.3412,-.3915,.0635;.8524,1.2983,-2.4011;-2.3373,-1.8064,.1051;-1.1157,-.8794,-.7912;-.8802,-1.8769,2.1198;-.0783,-2.591,.7176;-3.9935,-.1925,-.7117;-4.1251,1.4949,-.1685;-3.5099,1.4993,-2.5654;-2.1378,2.114,-1.6387;-2.1143,.4595,-2.2762;5.1592,.3098,.2092;4.5364,-1.0297,-.7983;4.2012,-.9938,.9628;1.8669,1.5114,-2.7412;.2297,2.1838,-2.4981;.4235,.4705,-2.9654; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/wate #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Oxydemeton-methyl CONF317 water 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 1312.6263152582 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 -0.0308676514 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.477454 0.000000 4.246660 2.098292 0.000000 5.523504 2.931917 1.603938 0.000000 3.643488 2.926164 1.600731 2.497638 0.000000 1.548472 4.186885 5.451786 6.682662 5.085011 0.000000 4.921496 3.047316 1.494539 2.617129 2.610015 6.083142 0.000000 1.837676 2.873459 3.408025 4.932679 3.359982 2.693529 3.595895 0.000000 2.808053 1.858453 3.036362 4.385779 3.627533 3.288314 3.282510 1.520503 0.000000 1.838853 5.057544 5.264158 6.621645 4.325043 2.715770 5.669948 2.764968 4.187900 0.000000 2.803837 5.317597 4.916047 6.184939 3.711988 4.067624 5.250507 3.318961 4.729521 1.524886 0.000000 6.709810 3.662242 2.664048 1.459547 3.886338 7.739116 3.130678 5.900629 5.082419 7.890943 7.514085 0.000000 4.566003 4.333117 2.656877 3.316034 1.461068 6.096156 3.097050 4.252308 4.794856 4.704698 3.645483 4.593549 0.000000 2.383658 3.817408 4.384549 5.942277 4.372676 2.786920 4.318216 1.093570 2.144622 2.855351 3.622780 6.826836 5.108246 0.000000 2.398034 3.133777 2.934446 4.513124 2.715335 3.592567 2.949691 1.089770 2.179340 2.843996 2.861016 5.544851 3.347727 1.776249 0.000000 3.015778 2.363381 3.990160 5.191995 4.555068 2.954141 4.321843 2.170015 1.091161 4.541084 5.360669 5.804973 5.789858 2.487437 3.086164 0.000000 3.762386 2.430502 3.171057 4.519878 4.059738 4.238084 2.936116 2.142046 1.089585 4.904968 5.310916 4.979690 5.071416 2.468628 2.506483 1.766122 0.000000 2.400475 5.462843 5.727048 7.200318 4.995739 2.892911 5.892880 2.788065 4.247177 1.092352 2.196190 8.372967 5.344079 2.452464 2.959703 4.532893 4.808804 0.000000 2.342495 5.754552 6.110125 7.362939 5.072241 2.827169 6.656052 3.691084 5.007609 1.092275 2.175517 8.676939 5.458812 3.764242 3.883478 5.209091 5.818643 1.777591 0.000000 3.754683 6.406060 5.920241 7.162920 4.675370 4.846528 6.150787 4.281070 5.742058 2.140923 1.092738 8.492639 4.370025 4.408381 3.812888 6.345485 6.267763 2.555825 2.474612 0.000000 2.967025 5.176237 4.687989 5.746567 3.269733 4.338916 5.277772 3.746227 4.975194 2.178445 1.092555 7.152041 3.191887 4.295335 3.274630 5.624514 5.650757 3.102063 2.548322 1.766161 0.000000 3.104579 4.998141 4.321788 5.674560 3.283806 4.453554 4.407851 2.981785 4.343314 2.184569 1.090840 6.918873 3.085519 3.294594 2.234950 5.129000 4.734325 2.530649 3.091603 1.764257 1.773275 0.000000 7.456384 4.460441 3.535074 2.040648 4.513248 8.492473 4.140822 6.820832 6.028267 8.647668 8.217206 1.087332 5.132179 7.790212 6.464456 6.701283 6.008736 9.212624 9.367249 9.179696 7.740569 7.687876 0.000000 7.155178 4.266625 2.941366 2.097970 4.196542 8.243312 2.880887 6.134875 5.396519 8.176520 7.695434 1.090018 4.643282 6.976222 5.654092 6.210742 5.102098 8.571318 9.043876 8.617498 7.425239 6.973763 1.788073 0.000000 6.635167 3.295176 2.933871 2.103756 4.340316 7.480377 3.380082 5.769033 4.713891 7.985747 7.811980 1.091392 5.271032 6.644428 5.599889 5.285781 4.574426 8.402318 8.763583 8.838819 7.523904 7.244895 1.784686 1.793115 0.000000 5.560833 4.811967 2.912031 3.062930 2.103284 7.070327 3.305045 5.183214 5.523995 5.790198 4.711831 4.196327 1.090959 6.064987 4.291130 6.531187 5.707616 6.431621 6.520916 5.379644 4.197147 4.143942 4.581275 4.166325 5.044264 0.000000 4.499134 4.915269 3.528188 4.125547 2.040405 6.039965 4.118897 4.587818 5.334958 4.394487 3.197203 5.486197 1.086909 5.411794 3.755855 6.248731 5.764961 5.164589 4.986534 3.802266 2.519612 2.918301 5.928081 5.635947 6.152104 1.786505 0.000000 4.649604 4.628890 2.944516 3.902360 2.098873 6.152975 2.866043 4.027320 4.705658 4.559019 3.452020 5.026432 1.089817 4.715316 2.986385 5.750614 4.815531 5.002871 5.437111 4.085374 3.319936 2.629745 5.703582 4.884934 5.643218 1.793635 1.786452 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:2.417,-.45,-.516;-.845,-1.6498,-.4057;-1.7335,.1739,.1308;-3.0573,.239,-.7723;-.7936,1.272,-.5569;3.3375,-1.6929,-.5924;-1.9529,.362,1.5972;1.4444,-.6697,1.0276;.4293,-1.7982,.9388;3.4742,.9396,.0607;2.7173,2.2615,.1313;-4.2903,-.4097,-.3373;-.8922,2.6765,-.1663;2.1709,-.9011,1.8116;.9757,.2881,1.2527;.9141,-2.7519,.724;-.0903,-1.8884,1.8923;3.9049,.6415,1.0193;4.2683,.9749,-.6886;3.4306,3.061,.3459;2.2274,2.4956,-.8168;1.9655,2.2643,.9217;-5.0106,-.2298,-1.1317;-4.6345,.0356,.5961;-4.1304,-1.4823,-.2144;-1.9058,3.0433,-.3346;-.1902,3.2052,-.8058;-.6107,2.7907,.8802; 0.9154955 0.3514616 0.2873249 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= 1.14D-05 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= 736 735 735 736 736 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1676.62382612760 -1676.71456978798 -0.090743660379 -1676.71321628506 0.001353502926 -1676.71693612958 -0.003719844522 -1676.71702658229 -0.000090452713 -1676.71704419199 -0.000017609702 -1676.71704524246 -0.000001050468 -1676.71704540537 -0.000000162903 -1676.71704542090 -0.000000015532 -1676.71704542223 -0.000000001328 -1676.71704542234 -0.000000000111 -1676.71704542 11 1.672437317295e+03 -6.592907374653e+03 1.931146293977e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245600851 LenY= 4245046571 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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4.15299 4.15904 4.16995 4.18288 4.22153 4.24979 4.25840 4.27032 4.28828 4.30870 4.31752 4.32665 4.34240 4.34826 4.36588 4.38957 4.39444 4.41025 4.41641 4.42763 4.44141 4.44482 4.45291 4.46035 4.46771 4.47554 4.48607 4.50825 4.52042 4.53968 4.55959 4.58541 4.62058 4.64653 4.65812 4.67312 4.67887 4.69770 4.71131 4.72413 4.74110 4.76087 4.76773 4.79850 4.84296 4.87987 4.91263 4.97568 4.98900 5.01753 5.04160 5.04990 5.07147 5.07812 5.08557 5.09744 5.11429 5.14005 5.15406 5.16005 5.17785 5.19815 5.21405 5.23016 5.23798 5.25368 5.25910 5.28121 5.32021 5.32886 5.34888 5.35702 5.37356 5.42834 5.43563 5.45540 5.46060 5.51162 5.55335 5.56078 5.58213 5.59609 5.61224 5.62166 5.66045 5.69238 5.71502 5.72818 5.73311 5.74514 5.75864 5.76404 5.78830 5.79173 5.79474 5.81652 5.83342 5.84369 5.86353 5.93820 5.97290 6.19052 6.22496 6.33732 6.37309 6.45506 7.14396 7.16296 7.16556 7.17586 7.26569 7.27978 7.30849 7.32491 7.33519 7.34010 7.34560 7.37208 7.60379 7.63756 7.68015 7.69144 7.77600 7.81646 7.90984 7.91657 7.91959 7.93248 7.93953 8.05048 8.08648 8.10602 8.12688 8.17082 8.19406 8.21424 8.29235 8.32575 8.65836 14.13141 14.22228 14.24173 14.35220 14.36611 14.37136 14.37610 14.38972 14.40706 14.41579 14.44394 14.45194 14.46145 14.47249 14.49160 14.49555 14.51694 14.64064 14.66959 14.78870 14.86443 14.88549 15.06115 17.52236 17.77006 17.78498 17.88820 17.91713 17.93343 24.10674 24.17294 24.25363 24.27162 24.41614 24.45178 50.07650 50.09411 50.13973 50.14697 164.33940 189.33839 189.60987 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 0.106715 -0.504968 0.994788 -0.454978 -0.407259 -0.641043 -0.655779 -0.059988 -0.257110 -0.212781 -0.436418 -0.120975 -0.143148 0.205387 0.205879 0.198461 0.197290 0.205644 0.178660 0.166839 0.181542 0.187065 0.168922 0.179204 0.181317 0.182706 0.176875 0.177154 -0.00000 -2.4496 5.7875 1.7996 6.5371 -98.6526 -94.0698 -107.6041 20.6587 14.2521 -6.9739 1.4562 6.0391 -7.4953 20.6587 14.2521 -6.9739 -134.4097 45.7071 -5.7629 -27.6640 63.8186 3.4881 15.4890 -1.7208 9.2064 -11.9136 -3176.4644 -1203.1789 -431.0298 302.6238 125.2397 24.1410 -31.4623 40.2714 -18.7655 -853.4219 -667.4633 -280.9660 -38.7469 24.7643 10.8072 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 APULGAR 2024-05-16T00:00:00.000 0 Single Point Oxydemeton-methyl CONF317 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1676.7170454 RMSD=8.989e-09 Dipole=0.7793333,0.3667152,-2.4233997 Quadrupole=4.8482992,0.7096998,-5.557999,1.0012737,17.0175704,-9.1219117 PG=C01 [X(C6H15O4P1S2)] 0 -2.2701107226 0.4651229629 0.8244342741 0 0.982302829 -0.5542471197 1.5139110108 0 1.7260822106 -0.2464706171 -0.423844655 0 3.1604416876 0.4300747851 -0.1840165717 0 0.8558868568 0.9786286744 -0.9754154981 0 -3.1291806692 0.0369064814 2.0395036968 0 1.7318306064 -1.4587709333 -1.2978815743 0 -1.5163632525 -1.0902192495 0.2000731805 0 -0.4620627904 -1.6607700428 1.1354085319 0 -3.4429905461 0.7394968454 -0.5649726572 0 -2.7475217925 1.2280422982 -1.8310383995 0 4.3411546012 -0.3914601535 0.063521367 0 0.8524307675 1.2982781171 -2.4010845817 0 -2.3373121849 -1.8063959198 0.1050520932 0 -1.1156600228 -0.8793541282 -0.7911740621 0 -0.8802251193 -1.8769116076 2.1198147488 0 -0.0782782514 -2.5910208686 0.7176316635 0 -3.9934713956 -0.1925251596 -0.7117315424 0 -4.1250755965 1.4949046009 -0.168508992 0 -3.5098747494 1.4992754041 -2.5654266651 0 -2.1378014814 2.1139977744 -1.6386821686 0 -2.1142553526 0.4594625377 -2.276225474 0 5.1592275358 0.3098365921 0.2092300477 0 4.5364294847 -1.0296538999 -0.7982877978 0 4.2012067717 -0.993758145 0.9628480029 0 1.8668844903 1.5114240746 -2.7411498923 0 0.2296646049 2.1837794947 -2.4981471375 0 0.4235487524 0.4704566691 -2.9654187909