Gaussian 16 GINC-HAMILTON23 APULGAR Optimization Oxydemeton-methyl CONF386 octanol 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=n-Octanol) opt freq 231.1655609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2322,.3442,.4186;.8956,-.3488,1.3578;1.8747,-.0574,-.4478;3.3002,.5041,.0032;1.1757,1.2531,-1.0236;-2.9438,-.0357,1.7001;1.8902,-1.2334,-1.3477;-1.3652,-1.1538,-.1337;-.3429,-1.6067,.8838;-3.4846,.3486,-.8985;-4.4813,1.466,-.6668;4.324,-.4065,.4203;1.487,1.7041,-2.3507;-2.1073,-1.9457,-.264;-.9185,-.9476,-1.1074;-.8295,-1.8711,1.8233;.1696,-2.497,.5236;-2.9518,.4787,-1.8427;-3.9716,-.6286,-.9056;-4.0025,2.4453,-.6675;-5.2256,1.4622,-1.463;-5.0099,1.3408,.2773;4.5943,-1.0932,-.381;4.0143,-.978,1.2961;5.1911,.1938,.6815;2.5188,2.0494,-2.4175;.8206,2.5363,-2.5612;1.3177,.9196,-3.088; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6246028/Gau-3422733.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6246028/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/octanol #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Oxydemeton-methyl CONF386 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 3 4 5 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 10 3 9 4 5 7 12 13 9 14 15 16 17 11 18 19 20 21 22 23 24 25 26 27 28 1.5143 1.8168 1.8174 2.0745 1.8279 1.5971 1.593 1.4809 1.4322 1.4358 1.5118 1.093 1.091 1.0905 1.0886 1.5152 1.0919 1.0918 1.0901 1.0899 1.0892 1.0894 1.0908 1.0865 1.0901 1.0867 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 105.9405 106.8616 96.3428 100.9998 102.9951 102.8891 114.9777 101.8023 116.1977 115.9894 119.7837 119.8266 111.4138 108.0392 108.1164 108.7981 112.3606 107.9675 115.2454 104.2262 109.2456 110.5352 109.9148 107.2748 110.1351 106.9029 108.0577 111.4295 111.5646 108.5792 111.9315 109.5703 111.5368 107.6137 108.4767 107.5378 111.3434 111.3465 106.8123 109.3148 109.0938 108.8498 111.1868 106.6548 111.4394 109.0266 109.4845 108.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -61.4909 57.9644 174.5732 -171.0797 -51.6245 64.9844 66.8408 -171.9527 -55.2522 175.6511 -63.1424 53.5581 -156.4858 97.9603 -29.0896 -63.9344 174.7576 60.3644 82.0406 -171.5743 -44.5806 -173.3461 80.1861 -46.9426 61.2637 -61.0114 -179.727 -67.2806 173.9748 55.1675 -55.3599 62.4648 -179.3074 -174.3634 -56.5388 61.6891 66.1396 -176.0358 -57.808 60.5201 179.8174 -61.2282 -57.9421 61.3552 -179.6904 -179.4863 -60.189 58.7654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1304.4895269346 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= 1.22D-05 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Berny optimization. local minimum Step number 21 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00233 0.00295 0.00525 0.00531 0.00602 0.00827 0.01211 0.01410 0.02392 0.04372 0.04479 0.05042 0.05234 0.05408 0.05566 0.05678 0.05848 0.09084 0.09207 0.09515 0.10190 0.10220 0.10701 0.10713 0.11836 0.12195 0.12608 0.12896 0.13020 0.13209 0.14551 0.14868 0.15843 0.15896 0.15952 0.15988 0.16000 0.16007 0.16048 0.16152 0.16519 0.18313 0.21687 0.22119 0.22655 0.23067 0.23249 0.24598 0.24773 0.24959 0.25111 0.26562 0.29750 0.30885 0.32809 0.34499 0.34599 0.34676 0.34705 0.34754 0.34787 0.34809 0.34817 0.34868 0.34891 0.34970 0.35125 0.35198 0.35281 0.36508 0.37106 0.40509 0.40855 0.50282 0.51646 0.68915 0.81918 -1.93311398e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 2.91072 3.48020 3.47720 3.96912 3.50834 3.03311 3.02797 2.81939 2.75170 2.75592 2.87280 2.06738 2.06286 2.06332 2.05978 2.87677 2.06715 2.06560 2.06667 2.06603 2.06462 2.06114 2.06380 2.05629 2.06292 2.05637 2.06212 1.84268 1.86379 1.68160 1.74330 1.81843 1.80823 2.00575 1.77971 2.01124 2.01166 2.10929 2.09628 1.96588 1.85785 1.86681 1.89984 1.96607 1.90355 2.02540 1.80932 1.88864 1.93669 1.91026 1.88720 1.93011 1.84338 1.86667 1.95499 1.95412 1.90930 1.94957 1.90680 1.94104 1.88501 1.89605 1.88337 1.92108 1.92792 1.84354 1.92698 1.92530 1.91746 1.92506 1.84210 1.92129 1.92050 1.92953 1.92360 -1.14363 0.93713 2.97032 -3.05360 -0.97283 1.06036 1.16324 -3.00144 -0.96871 3.05533 -1.10935 0.92338 -2.85166 1.57561 -0.63439 -1.13751 3.01784 1.01680 1.51076 -2.89525 -0.70309 -3.04685 1.35130 -0.84059 1.07697 -1.05545 -3.12797 -1.03088 -3.10468 1.10299 -1.07589 0.98293 3.06429 -3.13206 -1.07324 1.00812 1.03761 3.09643 -1.10539 1.06087 -3.13788 -1.06077 -0.99024 1.09419 -3.11188 3.14068 -1.05808 1.01904 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 -0.00000 -0.00004 -0.00002 0.00006 0.00001 0.00005 -0.00012 -0.00011 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00010 0.00013 -0.00002 -0.00012 0.00033 -0.00019 -0.00023 -0.00009 -0.00005 0.00024 0.00016 0.00038 -0.00002 0.00005 0.00002 -0.00004 -0.00012 0.00013 -0.00010 0.00004 0.00001 0.00003 -0.00009 0.00013 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00005 -0.00002 0.00003 0.00002 0.00003 -0.00008 0.00015 0.00001 -0.00004 0.00002 -0.00005 -0.00029 0.00004 0.00022 0.00012 0.00003 -0.00013 -0.00063 -0.00066 -0.00048 -0.00078 -0.00081 -0.00063 0.00021 0.00018 0.00020 0.00034 0.00030 0.00032 0.00096 0.00101 0.00100 -0.00040 -0.00041 -0.00058 0.00016 0.00002 0.00022 -0.00716 -0.00743 -0.00745 0.00285 0.00287 0.00284 -0.00593 -0.00595 -0.00594 0.00035 0.00036 0.00049 0.00032 0.00033 0.00046 0.00027 0.00028 0.00041 -0.00010 -0.00009 -0.00010 -0.00005 -0.00005 -0.00006 -0.00008 -0.00008 -0.00009 -0.00004 0.00004 0.00001 0.00001 0.00001 -0.00005 0.00001 -0.00004 0.00011 0.00010 -0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00004 -0.00008 -0.00011 -0.00000 0.00013 -0.00034 0.00021 0.00024 0.00007 0.00005 -0.00026 -0.00017 -0.00040 0.00005 -0.00005 -0.00002 0.00002 0.00010 -0.00011 0.00013 -0.00005 -0.00000 -0.00004 0.00006 -0.00012 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00004 0.00001 -0.00002 -0.00001 -0.00002 0.00008 -0.00014 -0.00000 0.00004 -0.00002 0.00005 0.00031 -0.00005 -0.00022 -0.00012 -0.00004 0.00012 0.00058 0.00059 0.00043 0.00072 0.00073 0.00057 -0.00019 -0.00016 -0.00018 -0.00030 -0.00027 -0.00029 -0.00096 -0.00100 -0.00099 0.00038 0.00039 0.00055 -0.00050 -0.00035 -0.00059 0.00765 0.00792 0.00796 -0.00251 -0.00252 -0.00250 0.00597 0.00598 0.00597 -0.00022 -0.00023 -0.00036 -0.00019 -0.00020 -0.00033 -0.00013 -0.00014 -0.00027 0.00009 0.00009 0.00010 0.00007 0.00007 0.00008 0.00010 0.00010 0.00010 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 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 0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00003 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00005 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 0.00002 0.00001 0.00001 0.00003 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00034 -0.00033 -0.00036 0.00049 0.00049 0.00051 0.00034 0.00034 0.00034 0.00003 0.00003 0.00003 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 0.00014 0.00014 0.00014 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 2.91072 3.48019 3.47720 3.96908 3.50833 3.03312 3.02799 2.81940 2.75169 2.75590 2.87281 2.06738 2.06286 2.06331 2.05978 2.87677 2.06716 2.06560 2.06667 2.06603 2.06462 2.06114 2.06381 2.05629 2.06292 2.05637 2.06212 1.84269 1.86381 1.68158 1.74331 1.81842 1.80825 2.00577 1.77969 2.01124 2.01164 2.10929 2.09626 1.96591 1.85785 1.86681 1.89982 1.96605 1.90356 2.02542 1.80931 1.88865 1.93669 1.91023 1.88721 1.93011 1.84336 1.86668 1.95500 1.95412 1.90930 1.94957 1.90680 1.94104 1.88502 1.89605 1.88337 1.92108 1.92794 1.84354 1.92697 1.92530 1.91746 1.92508 1.84210 1.92130 1.92050 1.92952 1.92360 -1.14368 0.93707 2.97028 -3.05366 -0.97291 1.06030 1.16326 -3.00142 -0.96870 3.05536 -1.10932 0.92341 -2.85165 1.57562 -0.63438 -1.13753 3.01782 1.01677 1.51042 -2.89558 -0.70345 -3.04636 1.35179 -0.84008 1.07731 -1.05511 -3.12763 -1.03084 -3.10465 1.10302 -1.07576 0.98306 3.06442 -3.13193 -1.07311 1.00825 1.03776 3.09657 -1.10525 1.06086 -3.13788 -1.06077 -0.99022 1.09422 -3.11186 3.14069 -1.05805 1.01906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.001629 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.009394e-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 1.5403 1.8416 1.8401 2.1004 1.8565 1.6051 1.6023 1.492 1.4561 1.4584 1.5202 1.094 1.0916 1.0919 1.09 1.5223 1.0939 1.0931 1.0936 1.0933 1.0925 1.0907 1.0921 1.0881 1.0916 1.0882 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 105.5777 106.7874 96.3488 99.884 104.1881 103.6042 114.9211 101.9698 115.2354 115.2596 120.8535 120.1077 112.6365 106.4468 106.9603 108.853 112.6475 109.0651 116.0466 103.6663 108.2113 110.9643 109.4495 108.1285 110.5873 105.6177 106.9521 112.0129 111.9629 109.3948 111.7019 109.2517 111.2136 108.0032 108.6358 107.9092 110.07 110.4618 105.6271 110.4077 110.3117 109.8625 110.2978 105.5447 110.0819 110.0368 110.554 110.2142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -65.5254 53.6937 170.187 -174.9584 -55.7393 60.7541 66.6488 -171.9696 -55.503 175.0576 -63.5609 52.9058 -163.3878 90.2756 -36.348 -65.1745 172.9097 58.2582 86.5602 -165.8858 -40.284 -174.5717 77.4238 -48.1621 61.706 -60.4729 -179.2193 -59.065 -177.8852 63.1966 -61.6438 56.3177 175.571 -179.4536 -61.4922 57.7612 59.4508 177.4123 -63.3343 60.7833 -179.7874 -60.7776 -56.7365 62.6927 -178.2974 179.9476 -60.6232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0281235961 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2322,.3442,.4186;.8956,-.3488,1.3578;1.8747,-.0574,-.4478;3.3002,.5041,.0032;1.1757,1.2531,-1.0236;-2.9438,-.0357,1.7001;1.8902,-1.2334,-1.3477;-1.3652,-1.1538,-.1337;-.3429,-1.6067,.8838;-3.4846,.3486,-.8985;-4.4813,1.466,-.6668;4.324,-.4065,.4203;1.487,1.7041,-2.3507;-2.1073,-1.9457,-.264;-.9185,-.9476,-1.1074;-.8295,-1.8711,1.8233;.1695,-2.497,.5236;-2.9518,.4786,-1.8427;-3.9716,-.6286,-.9056;-4.0025,2.4453,-.6675;-5.2256,1.4622,-1.463;-5.0099,1.3408,.2773;4.5943,-1.0932,-.381;4.0143,-.978,1.2961;5.1911,.1938,.6815;2.5188,2.0494,-2.4175;.8207,2.5363,-2.5612;1.3177,.9196,-3.088; 0.000000 3.338514 0.000000 4.216485 2.074503 0.000000 5.550322 2.888672 1.597119 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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:-2.382,.3097,.5399;.9244,-.4192,1.4243;1.9346,-.1321,-.3947;3.3336,.5287,.0323;1.1696,1.1094,-1.0587;-3.214,-.277,1.6958;2.0409,-1.3475,-1.2534;-1.3956,-1.097,-.1231;-.3796,-1.6226,.8782;-3.5125,.4639,-.9037;-4.5872,1.5075,-.6329;4.4695,-.3029,.4045;1.5115,1.5422,-2.4088;-2.1089,-1.8937,-.3543;-.933,-.7527,-1.05;-.866,-1.9167,1.8104;.1181,-2.4994,.464;-2.8752,.7412,-1.7484;-3.9398,-.5265,-1.0811;-4.1551,2.4963,-.4552;-5.2476,1.5785,-1.5013;-5.1967,1.2324,.2311;4.7649,-.9312,-.4367;4.2236,-.919,1.2721;5.2694,.3899,.6578;2.5656,1.821,-2.4615;.8859,2.4109,-2.6038;1.2888,.7489,-3.1242; 0.000000 3.499384 0.000000 4.438615 2.100365 0.000000 5.742245 2.939444 1.605052 0.000000 3.976040 2.926125 1.602331 2.492073 0.000000 1.540289 4.149696 5.558640 6.803431 5.359579 0.000000 5.052200 3.046036 1.491959 2.616106 2.614125 6.120288 0.000000 1.841641 2.869912 3.477759 5.003226 3.510546 2.699568 3.626287 0.000000 2.803184 1.856535 3.032647 4.373903 3.689884 3.242371 3.236984 1.520222 0.000000 1.840053 5.087756 5.503137 6.910054 4.728907 2.719457 5.851828 2.743517 4.164525 0.000000 2.770056 6.190494 6.728926 8.008715 5.786234 3.239321 7.243501 4.150879 5.457542 1.522320 0.000000 6.880159 3.690707 2.663408 1.456137 3.876202 7.791267 3.120520 5.942091 5.047735 8.124731 9.293959 0.000000 5.037157 4.345593 2.653056 3.210307 1.458370 6.518198 3.156807 4.543193 4.939198 5.354275 6.352082 4.479784 0.000000 2.393610 3.812887 4.410694 5.969727 4.501476 2.835153 4.281073 1.094010 2.140745 2.798252 4.217579 6.810382 5.397508 0.000000 2.399201 3.111777 3.006224 4.584412 2.808611 3.601209 3.039643 1.091621 2.186488 2.855730 4.316896 5.612900 3.617733 1.780077 0.000000 2.978137 2.365743 3.986228 5.174694 4.640312 2.866157 4.261556 2.165870 1.091860 4.476316 5.616265 5.748738 5.951241 2.496255 3.088902 0.000000 3.761319 2.428917 3.105040 4.437945 4.055634 4.190383 2.823777 2.145380 1.089989 4.881873 6.276809 4.874761 5.150620 2.448613 2.539301 1.766590 0.000000 2.380369 5.084312 5.072437 6.462651 4.119719 3.607556 5.364393 2.865323 4.326063 1.093891 2.182288 7.724675 4.507887 3.077953 2.547916 4.875142 4.935238 0.000000 2.398640 5.472505 5.927413 7.433325 5.364887 2.881007 6.039247 2.777749 4.208894 1.093069 2.181044 8.542387 5.979802 2.397864 3.015425 4.443150 4.769253 1.784802 0.000000 2.985821 6.150920 6.632936 7.758177 5.535331 3.633653 7.335028 4.542793 5.744320 2.178245 1.093634 9.108126 6.069352 4.844506 4.614266 5.951919 6.637921 2.528015 3.094359 0.000000 3.740100 7.116467 7.465571 8.780176 6.449561 4.219033 7.857883 4.888350 6.293376 2.147156 1.093294 10.079409 6.819875 4.819099 4.924858 6.510200 7.020164 2.527919 2.513553 1.769298 0.000000 2.978099 6.451279 7.287509 8.561536 6.496769 2.890449 7.825753 4.472109 5.636817 2.171352 1.092548 9.788870 7.215558 4.432782 4.874479 5.582627 6.498239 3.090114 2.528843 1.775761 1.767365 0.000000 7.319317 4.298280 2.941330 2.097624 4.180623 8.284844 2.874107 6.170745 5.354723 8.407145 9.666875 1.090706 4.537797 6.941358 5.733621 6.142286 4.986383 7.930334 8.737894 9.555889 10.377082 10.215711 0.000000 6.758711 3.340352 2.938907 2.103550 4.344442 7.477281 3.365391 5.792609 4.673336 8.154378 9.335304 1.092118 5.192462 6.610288 5.657787 5.214332 4.472885 7.891394 8.504851 9.211436 10.180092 9.718760 1.792508 0.000000 7.652778 4.485746 3.535761 2.039126 4.502529 8.572678 4.134532 6.873414 6.000876 8.919976 10.003434 1.088144 4.985327 7.789659 6.533924 6.655246 5.909546 8.499965 9.416622 9.720982 10.802019 10.508647 1.788203 1.784465 0.000000 5.980921 4.776165 2.912829 2.911879 2.103115 7.422161 3.431352 5.447385 5.629012 6.419642 7.389514 4.043465 1.091650 6.331675 4.566867 6.632880 5.763251 5.592619 7.052369 7.046231 7.875774 8.237094 4.063434 4.918963 4.369039 0.000000 4.997652 4.923053 3.527984 4.059937 2.039993 6.520706 4.157323 4.864568 5.476682 5.101609 5.886824 5.408957 1.088182 5.705966 3.966166 6.425074 5.840542 4.203008 5.850900 5.480405 6.287132 6.813398 5.559967 6.103371 5.825621 1.786016 0.000000 5.205104 4.710204 2.939974 3.767406 2.100114 6.675292 2.908690 4.429379 4.942260 5.297528 6.427203 4.865686 1.091225 5.118539 3.390143 6.008181 4.979658 4.385398 5.756575 6.309730 6.785766 7.317960 4.704164 5.542790 5.502531 1.794139 1.787601 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:2.4485,-.2978,-.3574;-.8471,-1.453,-.5823;-1.9352,.1936,.1362;-3.2548,.2218,-.777;-1.1194,1.4558,-.4195;3.2992,-1.5771,-.4678;-2.18,.1915,1.6079;1.3244,-.5734,1.0751;.331,-1.698,.8315;3.5032,.9736,.4531;4.6659,1.3597,-.4504;-4.4261,-.5667,-.4213;-1.5047,2.8064,-.0267;1.9624,-.8425,1.9221;.8366,.3803,1.2851;.8466,-2.6269,.5797;-.253,-1.8686,1.7359;2.8412,1.8209,.6541;3.8452,.5475,1.3999;4.3191,1.7845,-1.3966;5.2793,2.1119,.0529;5.3016,.4979,-.6669;-4.8147,-.2444,.5455;-4.1776,-1.6299,-.3967;-5.1569,-.3759,-1.2047;-2.5365,3.0067,-.3213;-.8285,3.4699,-.5621;-1.3824,2.9326,1.0503; 1.0292304 0.2866877 0.2506629 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= 1.35D-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 -8.47492673e-01 1.73952356e+00 1.14039788e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 0.007968828 0.009884574 -0.013184411 0.003128115 0.001925822 0.011985305 -0.003461867 0.003756184 0.006422605 -0.000155117 0.006576874 -0.003579479 -0.002949846 0.000861253 0.002121465 -0.009347862 -0.005135652 0.017468801 0.001389448 -0.008133576 -0.007717109 0.000980886 -0.006756425 -0.004099018 -0.002004405 -0.006789792 0.000105838 -0.004198120 -0.000553247 -0.005097163 -0.003187536 0.002264815 -0.000505956 0.011351917 -0.007139008 0.003996753 0.001614058 0.005813704 -0.011755087 -0.001606797 0.000040936 0.000551123 0.000566446 0.002000516 -0.000361486 -0.000179319 0.000872823 0.001372215 0.001027068 -0.000403034 -0.001113993 0.002221257 0.000311573 -0.000527434 -0.000003450 -0.001424129 0.001211482 0.001485069 0.002116602 0.000162285 -0.001503091 -0.000276100 -0.001837300 -0.000734864 -0.000476920 0.002215595 -0.000868962 -0.000339360 -0.002424724 -0.001872372 -0.000121530 0.001387669 0.000609239 0.002255179 0.000244114 0.002046547 0.000038177 0.001584551 -0.001534527 0.001239122 0.001139206 -0.000780745 -0.002409381 0.000234153 0.017468801 0.004622610 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1676.61874221307 -1676.61878701987 -0.000044806802 -1676.61878738012 -0.000000360248 -1676.61878749862 -0.000000118502 -1676.61878751298 -0.000000014358 -1676.61878751439 -0.000000001410 -1676.61878751460 -0.000000000206 -1676.61878751461 -0.000000000017 -1676.61878751 8 1.672769170371e+03 -6.533318067077e+03 1.900951721950e+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) PT50703.200S 2024-05-16T20:01:47.000 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 0.719544 0.119993 0.276089 -0.223395 -0.173333 -0.552059 -0.416344 -0.510018 -0.665480 -0.455316 -0.541240 -0.292369 -0.351834 0.247732 0.244720 0.248045 0.260092 0.214315 0.222054 0.166529 0.167565 0.173868 0.189813 0.184703 0.185176 0.188492 0.183895 0.188763 -0.00000 -88.94969 -88.86762 -77.19731 -19.16834 -19.16661 -19.10614 -19.09272 -10.22793 -10.22792 -10.22161 -10.20968 -10.20201 -10.16685 -8.02737 -7.95446 -6.67928 -5.99029 -5.98846 -5.98310 -5.91810 -5.91460 -5.90838 -4.84157 -4.84087 -4.83988 -1.09622 -1.04822 -1.01163 -0.98855 -0.83246 -0.79826 -0.75810 -0.72946 -0.70549 -0.68370 -0.62319 -0.59429 -0.57249 -0.52790 -0.50294 -0.48749 -0.48413 -0.48044 -0.46414 -0.45798 -0.45411 -0.45027 -0.43917 -0.43736 -0.41391 -0.39478 -0.38102 -0.37953 -0.37374 -0.37278 -0.36422 -0.35616 -0.35061 -0.34047 -0.32626 -0.31502 -0.31239 -0.28216 -0.26952 -0.24395 -0.01690 -0.00285 0.00689 0.00716 0.01326 0.01968 0.02320 0.03058 0.03527 0.04040 0.04171 0.04618 0.05289 0.05665 0.05928 0.06497 0.06639 0.07028 0.07199 0.07763 0.08469 0.08969 0.09621 0.09768 0.10138 0.10203 0.10785 0.11376 0.11795 0.11863 0.12107 0.12986 0.13032 0.13433 0.14011 0.14375 0.15136 0.15611 0.16058 0.16512 0.16547 0.17277 0.17525 0.17917 0.18419 0.18686 0.19123 0.20112 0.20391 0.21129 0.21225 0.21740 0.21980 0.22729 0.23042 0.23543 0.24482 0.24844 0.25096 0.26220 0.26812 0.27588 0.27919 0.28214 0.28682 0.29205 0.29934 0.30391 0.30906 0.31054 0.31588 0.31880 0.32685 0.33380 0.33444 0.34248 0.34916 0.35072 0.35508 0.35794 0.37050 0.37856 0.38643 0.39903 0.40461 0.40935 0.41685 0.42557 0.44363 0.45600 0.46713 0.47231 0.47674 0.47990 0.48525 0.51738 0.51890 0.52562 0.53280 0.54404 0.55241 0.56129 0.57015 0.59348 0.62069 0.62728 0.63151 0.63690 0.64448 0.64874 0.65640 0.66367 0.66908 0.67351 0.68610 0.69121 0.69667 0.70507 0.71947 0.73202 0.73306 0.74652 0.76238 0.76449 0.77611 0.78910 0.80008 0.80345 0.84470 0.85377 0.86473 0.86968 0.88157 0.90774 0.91290 0.94570 0.96759 0.98098 0.99074 1.00103 1.01163 1.02020 1.03295 1.04854 1.04947 1.05505 1.07293 1.07665 1.09260 1.09684 1.11480 1.12055 1.13646 1.16056 1.17560 1.17594 1.18481 1.19449 1.20384 1.22319 1.22822 1.25161 1.27066 1.29477 1.35947 1.37565 1.38377 1.40940 1.44359 1.44726 1.45688 1.46649 1.52210 1.53889 1.54475 1.55404 1.55553 1.55878 1.56246 1.56542 1.57139 1.57390 1.58419 1.59628 1.60471 1.61562 1.63786 1.64238 1.65467 1.66719 1.67424 1.67504 1.67961 1.68968 1.70140 1.70791 1.71618 1.72619 1.74044 1.75148 1.75773 1.78509 1.79075 1.83988 1.84718 1.86818 1.87832 1.89736 1.90041 1.94060 1.95350 1.99222 2.00093 2.00920 2.03722 2.04740 2.04962 2.08293 2.10196 2.12218 2.13078 2.14648 2.16735 2.17719 2.18284 2.19185 2.25614 2.30327 2.31179 2.35324 2.42370 2.43978 2.45566 2.47628 2.48566 2.49591 2.49728 2.49857 2.51856 2.52543 2.54094 2.54949 2.55839 2.56689 2.57632 2.59458 2.59891 2.61550 2.62260 2.62622 2.63522 2.66368 2.68616 2.69834 2.75559 2.76927 2.77097 2.79042 2.83032 2.85444 2.86178 2.86689 2.87176 2.87909 2.90433 2.94019 2.94398 2.95200 2.95998 2.98267 2.99695 3.00669 3.05614 3.07113 3.08380 3.09645 3.09937 3.14858 3.23398 3.24092 3.26597 3.32990 3.42054 3.47712 3.57029 3.72770 3.75116 3.77690 3.77797 3.78380 3.80229 3.80461 3.80876 3.81334 3.97109 4.00278 4.08007 4.16050 4.98494 5.01773 5.02887 5.05190 5.06060 5.09751 5.12526 5.14168 5.14385 5.24003 5.43963 5.46657 7.25577 7.94251 8.03083 13.95535 13.97670 14.04120 17.34208 17.38213 17.40114 17.42439 17.46322 17.48643 23.82781 23.84010 23.85696 23.90142 23.90633 23.95686 49.87732 49.88303 49.90560 49.91650 163.36035 189.13228 189.18023 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 0.716379 0.090778 0.317592 -0.246701 -0.211587 -0.578503 -0.434212 -0.488606 -0.573441 -0.461121 -0.559965 -0.292378 -0.351745 0.246550 0.237454 0.242647 0.259297 0.214906 0.223998 0.167849 0.169603 0.174737 0.191184 0.188236 0.186610 0.191710 0.186994 0.191734 -0.00000 -1.07371433e+00 2.11343463e+00 7.70238390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7291 5.3718 1.9578 6.3354 -95.9264 -93.9959 -108.2321 17.8998 14.3319 -3.7753 3.4584 5.3889 -8.8473 17.8998 14.3319 -3.7753 -124.1563 47.1901 -5.4980 -36.7264 60.7707 1.3315 16.8251 -0.8306 9.6642 -9.9294 -3957.3026 -1012.0318 -446.6859 306.4132 146.3958 -11.0961 -18.2769 45.5068 -12.0777 -945.0960 -827.3579 -252.8041 -14.6872 16.6363 5.2434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1676.6187875 9.179E-9 5.888E-6 4.5683743,-0.4990178,-4.0693565,0.3327506,16.148131,-7.1953614 C01 [X(C6H15O4P1S2)] 0.9892967 0.5159295 -2.2288662 0.000002701 0.000003115 -0.000006732 -0.000001767 0.000006712 0.000000771 -0.000000602 0.000001675 0.000014844 0.000004614 0.000000350 -0.000007820 0.000004016 0.000001399 -0.000004219 -0.000006272 0.000006002 -0.000000206 0.000002320 -0.000003131 0.000007891 -0.000002724 0.000004186 0.000002502 0.000000319 0.000001182 0.000004483 -0.000000776 -0.000003490 -0.000008423 0.000000463 -0.000001329 -0.000011585 -0.000009361 0.000007992 0.000011717 -0.000000574 -0.000009639 0.000005044 -0.000000055 0.000000336 0.000004929 -0.000000397 -0.000003128 0.000002864 -0.000003567 0.000008908 0.000006235 -0.000001180 0.000004473 0.000009384 0.000002693 -0.000005306 -0.000006114 0.000000709 -0.000002345 -0.000003591 -0.000000498 -0.000000636 -0.000014895 0.000001705 -0.000004627 -0.000013443 -0.000001047 0.000001704 -0.000012251 0.000001322 0.000001562 0.000010835 -0.000001604 0.000004316 0.000009820 -0.000001559 0.000004028 0.000010083 0.000003694 -0.000007226 -0.000003357 0.000003220 -0.000007635 -0.000007508 0.000004208 -0.000009447 -0.000001258 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:-2.382,.3097,.5399;.9244,-.4192,1.4243;1.9346,-.1321,-.3947;3.3336,.5287,.0323;1.1696,1.1094,-1.0587;-3.214,-.277,1.6958;2.0409,-1.3475,-1.2534;-1.3956,-1.097,-.1231;-.3796,-1.6226,.8782;-3.5125,.4639,-.9037;-4.5872,1.5075,-.6329;4.4695,-.3029,.4045;1.5115,1.5422,-2.4088;-2.1089,-1.8937,-.3543;-.933,-.7527,-1.05;-.866,-1.9167,1.8104;.1181,-2.4995,.464;-2.8752,.7412,-1.7484;-3.9398,-.5265,-1.0811;-4.1551,2.4963,-.4552;-5.2476,1.5785,-1.5013;-5.1967,1.2324,.2311;4.7649,-.9312,-.4367;4.2236,-.919,1.2721;5.2694,.3899,.6578;2.5656,1.821,-2.4615;.8859,2.4109,-2.6038;1.2888,.7488,-3.1242; Gaussian 16 GINC-HAMILTON23 APULGAR Optimization Oxydemeton-methyl CONF386 octanol EM64L-G16RevC.01 78 C1[X(C6H15O4PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.382,.3097,.5399;.9244,-.4192,1.4243;1.9346,-.1321,-.3947;3.3336,.5287,.0323;1.1696,1.1094,-1.0587;-3.214,-.277,1.6958;2.0409,-1.3475,-1.2534;-1.3956,-1.097,-.1231;-.3796,-1.6226,.8782;-3.5125,.4639,-.9037;-4.5872,1.5075,-.6329;4.4695,-.3029,.4045;1.5115,1.5422,-2.4088;-2.1089,-1.8937,-.3543;-.933,-.7527,-1.05;-.866,-1.9167,1.8104;.1181,-2.4994,.464;-2.8752,.7412,-1.7484;-3.9398,-.5265,-1.0811;-4.1551,2.4963,-.4552;-5.2476,1.5785,-1.5013;-5.1967,1.2324,.2311;4.7649,-.9312,-.4367;4.2236,-.919,1.2721;5.2694,.3899,.6578;2.5656,1.821,-2.4615;.8859,2.4109,-2.6038;1.2888,.7489,-3.1242; Optimization Oxydemeton-methyl CONF386 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/octanol/CONF386/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 1.5403 1.8416 1.8401 2.1004 1.8565 1.6051 1.6023 1.492 1.4561 1.4584 1.5202 1.094 1.0916 1.0919 1.09 1.5223 1.0939 1.0931 1.0936 1.0933 1.0925 1.0907 1.0921 1.0881 1.0916 1.0882 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 105.5777 106.7874 96.3488 99.884 104.1881 103.6042 114.9211 101.9698 115.2354 115.2596 120.8535 120.1077 112.6365 106.4468 106.9603 108.853 112.6475 109.0651 116.0466 103.6663 108.2113 110.9643 109.4495 108.1285 110.5873 105.6177 106.9521 112.0129 111.9629 109.3948 111.7019 109.2517 111.2136 108.0032 108.6358 107.9092 110.07 110.4618 105.6271 110.4077 110.3117 109.8625 110.2978 105.5447 110.0819 110.0368 110.554 110.2142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -65.5254 53.6937 170.187 -174.9584 -55.7393 60.7541 66.6488 -171.9696 -55.503 175.0576 -63.5609 52.9058 -163.3878 90.2756 -36.348 -65.1745 172.9097 58.2582 86.5602 -165.8858 -40.284 -174.5717 77.4238 -48.1621 61.706 -60.4729 -179.2193 -59.065 -177.8852 63.1966 -61.6438 56.3177 175.571 -179.4536 -61.4922 57.7612 59.4508 177.4123 -63.3343 60.7833 -179.7874 -60.7776 -56.7365 62.6927 -178.2974 179.9476 -60.6232 58.3866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00108 0.00176 0.00244 0.00249 0.00272 0.00417 0.00457 0.00678 0.00990 0.01278 0.03538 0.03749 0.03870 0.03955 0.04265 0.04444 0.04527 0.04952 0.06988 0.07397 0.08354 0.08366 0.08373 0.08393 0.08450 0.08965 0.09307 0.10367 0.10466 0.11866 0.12141 0.12204 0.12217 0.12330 0.12743 0.13760 0.13809 0.14075 0.14405 0.14651 0.15739 0.15971 0.16523 0.16549 0.16996 0.18220 0.18493 0.18669 0.18708 0.18805 0.19771 0.19955 0.21734 0.28495 0.29949 0.30406 0.31684 0.32865 0.33246 0.33293 0.33407 0.33512 0.33739 0.33789 0.33802 0.33849 0.33962 0.34266 0.34313 0.34427 0.34606 0.35124 0.35356 0.36061 0.36293 0.37717 0.39393 0.57592 Angle between quadratic step and forces= 61.80 degrees. 1 2 0.00092212 0.00000083 0.00000074 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 2.91072 3.48020 3.47720 3.96912 3.50834 3.03311 3.02797 2.81939 2.75170 2.75592 2.87280 2.06738 2.06286 2.06332 2.05978 2.87677 2.06715 2.06560 2.06667 2.06603 2.06462 2.06114 2.06380 2.05629 2.06292 2.05637 2.06212 1.84268 1.86379 1.68160 1.74330 1.81843 1.80823 2.00575 1.77971 2.01124 2.01166 2.10929 2.09628 1.96588 1.85785 1.86681 1.89984 1.96607 1.90355 2.02540 1.80932 1.88864 1.93669 1.91026 1.88720 1.93011 1.84338 1.86667 1.95499 1.95412 1.90930 1.94957 1.90680 1.94104 1.88501 1.89605 1.88337 1.92108 1.92792 1.84354 1.92698 1.92530 1.91746 1.92506 1.84210 1.92129 1.92050 1.92953 1.92360 -1.14363 0.93713 2.97032 -3.05360 -0.97283 1.06036 1.16324 -3.00144 -0.96871 3.05533 -1.10935 0.92338 -2.85166 1.57561 -0.63439 -1.13751 3.01784 1.01680 1.51076 -2.89525 -0.70309 -3.04685 1.35130 -0.84059 1.07697 -1.05545 -3.12797 -1.03088 -3.10468 1.10299 -1.07589 0.98293 3.06429 -3.13206 -1.07324 1.00812 1.03761 3.09643 -1.10539 1.06087 -3.13788 -1.06077 -0.99024 1.09419 -3.11188 3.14068 -1.05808 1.01904 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00005 -0.00002 -0.00001 -0.00000 -0.00001 -0.00010 -0.00002 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00007 0.00009 0.00003 -0.00003 0.00001 -0.00004 0.00005 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00012 -0.00012 -0.00014 -0.00012 -0.00012 -0.00014 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00017 0.00017 0.00016 0.00004 0.00005 0.00004 -0.00072 -0.00067 -0.00070 0.00106 0.00105 0.00106 0.00232 0.00234 0.00232 0.00071 0.00070 0.00070 0.00008 0.00007 0.00008 0.00008 0.00007 0.00008 0.00010 0.00010 0.00011 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00005 -0.00002 -0.00001 -0.00000 -0.00001 -0.00010 -0.00002 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00007 0.00009 0.00003 -0.00003 0.00001 -0.00004 0.00005 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00012 -0.00012 -0.00014 -0.00012 -0.00012 -0.00014 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00017 0.00017 0.00016 0.00004 0.00005 0.00004 -0.00072 -0.00067 -0.00070 0.00106 0.00105 0.00106 0.00232 0.00234 0.00232 0.00071 0.00070 0.00070 0.00008 0.00007 0.00008 0.00008 0.00007 0.00008 0.00010 0.00010 0.00011 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 2.91073 3.48017 3.47721 3.96909 3.50835 3.03311 3.02796 2.81940 2.75169 2.75590 2.87281 2.06738 2.06286 2.06331 2.05978 2.87677 2.06715 2.06560 2.06667 2.06603 2.06462 2.06114 2.06381 2.05630 2.06293 2.05637 2.06212 1.84269 1.86380 1.68158 1.74328 1.81843 1.80828 2.00573 1.77969 2.01124 2.01165 2.10920 2.09626 1.96592 1.85784 1.86681 1.89983 1.96606 1.90354 2.02541 1.80931 1.88864 1.93669 1.91024 1.88721 1.93011 1.84336 1.86667 1.95500 1.95412 1.90930 1.94957 1.90680 1.94104 1.88501 1.89605 1.88337 1.92102 1.92802 1.84357 1.92695 1.92531 1.91743 1.92511 1.84211 1.92128 1.92049 1.92951 1.92360 -1.14375 0.93701 2.97019 -3.05372 -0.97295 1.06022 1.16325 -3.00144 -0.96871 3.05534 -1.10934 0.92339 -2.85148 1.57578 -0.63423 -1.13747 3.01789 1.01683 1.51004 -2.89593 -0.70379 -3.04579 1.35235 -0.83952 1.07930 -1.05311 -3.12565 -1.03017 -3.10398 1.10369 -1.07581 0.98300 3.06438 -3.13198 -1.07317 1.00820 1.03771 3.09652 -1.10529 1.06084 -3.13792 -1.06080 -0.99026 1.09418 -3.11190 3.14065 -1.05810 1.01901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.004899 0.000922 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.022034e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 413 A 400 A 400 630 413 65 65 1283.0026103516 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 -0.0277857880 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.499384 0.000000 4.438615 2.100365 0.000000 5.742245 2.939444 1.605052 0.000000 3.976040 2.926125 1.602331 2.492073 0.000000 1.540289 4.149696 5.558640 6.803431 5.359579 0.000000 5.052200 3.046036 1.491959 2.616106 2.614125 6.120288 0.000000 1.841641 2.869912 3.477759 5.003226 3.510546 2.699568 3.626287 0.000000 2.803184 1.856535 3.032647 4.373903 3.689884 3.242371 3.236984 1.520222 0.000000 1.840053 5.087756 5.503137 6.910054 4.728907 2.719457 5.851828 2.743517 4.164525 0.000000 2.770056 6.190494 6.728926 8.008715 5.786234 3.239321 7.243501 4.150879 5.457542 1.522320 0.000000 6.880159 3.690707 2.663408 1.456137 3.876202 7.791267 3.120520 5.942091 5.047735 8.124731 9.293959 0.000000 5.037157 4.345593 2.653056 3.210307 1.458370 6.518198 3.156807 4.543193 4.939198 5.354275 6.352082 4.479784 0.000000 2.393610 3.812887 4.410694 5.969727 4.501476 2.835153 4.281073 1.094010 2.140745 2.798252 4.217579 6.810382 5.397508 0.000000 2.399201 3.111777 3.006224 4.584412 2.808611 3.601209 3.039643 1.091621 2.186488 2.855730 4.316896 5.612900 3.617733 1.780077 0.000000 2.978137 2.365743 3.986228 5.174694 4.640312 2.866157 4.261556 2.165870 1.091860 4.476316 5.616265 5.748738 5.951241 2.496255 3.088902 0.000000 3.761319 2.428917 3.105040 4.437945 4.055634 4.190383 2.823777 2.145380 1.089989 4.881873 6.276809 4.874761 5.150620 2.448613 2.539301 1.766590 0.000000 2.380369 5.084312 5.072437 6.462651 4.119719 3.607556 5.364393 2.865323 4.326063 1.093891 2.182288 7.724675 4.507887 3.077953 2.547916 4.875142 4.935238 0.000000 2.398640 5.472505 5.927413 7.433325 5.364887 2.881007 6.039247 2.777749 4.208894 1.093069 2.181044 8.542387 5.979802 2.397864 3.015425 4.443150 4.769253 1.784802 0.000000 2.985821 6.150920 6.632936 7.758177 5.535331 3.633653 7.335028 4.542793 5.744320 2.178245 1.093634 9.108126 6.069352 4.844506 4.614266 5.951919 6.637921 2.528015 3.094359 0.000000 3.740100 7.116467 7.465571 8.780176 6.449561 4.219033 7.857883 4.888350 6.293376 2.147156 1.093294 10.079409 6.819875 4.819099 4.924858 6.510200 7.020164 2.527919 2.513553 1.769298 0.000000 2.978099 6.451279 7.287509 8.561536 6.496769 2.890449 7.825753 4.472109 5.636817 2.171352 1.092548 9.788870 7.215558 4.432782 4.874479 5.582627 6.498239 3.090114 2.528843 1.775761 1.767365 0.000000 7.319317 4.298280 2.941330 2.097624 4.180623 8.284844 2.874107 6.170745 5.354723 8.407145 9.666875 1.090706 4.537797 6.941358 5.733621 6.142286 4.986383 7.930334 8.737894 9.555889 10.377082 10.215711 0.000000 6.758711 3.340352 2.938907 2.103550 4.344442 7.477281 3.365391 5.792609 4.673336 8.154378 9.335304 1.092118 5.192462 6.610288 5.657787 5.214332 4.472885 7.891394 8.504851 9.211436 10.180092 9.718760 1.792508 0.000000 7.652778 4.485746 3.535761 2.039126 4.502529 8.572678 4.134532 6.873414 6.000876 8.919976 10.003434 1.088144 4.985327 7.789659 6.533924 6.655246 5.909546 8.499965 9.416622 9.720982 10.802019 10.508647 1.788203 1.784465 0.000000 5.980921 4.776165 2.912829 2.911879 2.103115 7.422161 3.431352 5.447385 5.629012 6.419642 7.389514 4.043465 1.091650 6.331675 4.566867 6.632880 5.763251 5.592619 7.052369 7.046231 7.875774 8.237094 4.063434 4.918963 4.369039 0.000000 4.997652 4.923053 3.527984 4.059937 2.039993 6.520706 4.157323 4.864568 5.476682 5.101609 5.886824 5.408957 1.088182 5.705966 3.966166 6.425074 5.840542 4.203008 5.850900 5.480405 6.287132 6.813398 5.559967 6.103371 5.825621 1.786016 0.000000 5.205104 4.710204 2.939974 3.767406 2.100114 6.675292 2.908690 4.429379 4.942260 5.297528 6.427203 4.865686 1.091225 5.118539 3.390143 6.008181 4.979658 4.385398 5.756575 6.309730 6.785766 7.317960 4.704164 5.542790 5.502531 1.794139 1.787601 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:2.4485,-.2978,-.3574;-.8471,-1.453,-.5823;-1.9352,.1936,.1362;-3.2548,.2218,-.777;-1.1194,1.4558,-.4195;3.2992,-1.5771,-.4678;-2.18,.1915,1.6079;1.3244,-.5734,1.0751;.331,-1.698,.8315;3.5032,.9736,.4531;4.6659,1.3597,-.4504;-4.4261,-.5667,-.4213;-1.5047,2.8064,-.0267;1.9624,-.8425,1.9221;.8366,.3803,1.2851;.8466,-2.6269,.5797;-.253,-1.8686,1.7359;2.8412,1.8209,.6541;3.8452,.5475,1.3999;4.3191,1.7845,-1.3966;5.2793,2.1119,.0529;5.3016,.4979,-.6669;-4.8147,-.2444,.5455;-4.1776,-1.6299,-.3967;-5.1569,-.3759,-1.2047;-2.5365,3.0067,-.3213;-.8285,3.4699,-.5621;-1.3824,2.9326,1.0503; 1.0292304 0.2866877 0.2506629 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= 1.35D-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 -1676.61878751463 -1676.61878751 1 1.672769169801e+03 -6.533318062904e+03 1.900951718347e+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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8653 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=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= 1.19D+02 2.47D+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= 1.94D+01 4.46D-01. 84 vectors produced by pass 2 Test12= 2.50D-14 1.15D-09 XBig12= 2.88D-01 5.91D-02. 84 vectors produced by pass 3 Test12= 2.50D-14 1.15D-09 XBig12= 1.13D-03 3.65D-03. 84 vectors produced by pass 4 Test12= 2.50D-14 1.15D-09 XBig12= 4.41D-06 1.43D-04. 70 vectors produced by pass 5 Test12= 2.50D-14 1.15D-09 XBig12= 6.63D-09 5.25D-06. 14 vectors produced by pass 6 Test12= 2.50D-14 1.15D-09 XBig12= 6.95D-12 1.71D-07. 3 vectors produced by pass 7 Test12= 2.50D-14 1.15D-09 XBig12= 7.30D-15 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 6.70D-15 Solved reduced A of dimension 507 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.741 -1.085 197.852 -2.377 5.060 172.068 216.247 -9.157 216.779 -4.106 9.992 202.106 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16181.600S 2024-05-16T20:13:43.000 -88.94969 -88.86762 -77.19731 -19.16834 -19.16661 -19.10614 -19.09272 -10.22793 -10.22792 -10.22161 -10.20968 -10.20201 -10.16685 -8.02737 -7.95446 -6.67928 -5.99029 -5.98846 -5.98310 -5.91810 -5.91460 -5.90838 -4.84157 -4.84087 -4.83988 -1.09622 -1.04822 -1.01163 -0.98855 -0.83246 -0.79826 -0.75810 -0.72946 -0.70549 -0.68370 -0.62319 -0.59429 -0.57249 -0.52790 -0.50294 -0.48749 -0.48413 -0.48044 -0.46414 -0.45798 -0.45411 -0.45027 -0.43917 -0.43736 -0.41391 -0.39478 -0.38102 -0.37953 -0.37374 -0.37278 -0.36422 -0.35616 -0.35061 -0.34047 -0.32626 -0.31502 -0.31239 -0.28216 -0.26952 -0.24395 -0.01690 -0.00285 0.00689 0.00716 0.01326 0.01968 0.02320 0.03058 0.03527 0.04040 0.04171 0.04618 0.05289 0.05665 0.05928 0.06497 0.06639 0.07028 0.07199 0.07763 0.08469 0.08969 0.09621 0.09768 0.10138 0.10203 0.10785 0.11376 0.11795 0.11863 0.12107 0.12986 0.13032 0.13433 0.14011 0.14375 0.15136 0.15611 0.16058 0.16512 0.16547 0.17277 0.17525 0.17917 0.18419 0.18686 0.19123 0.20112 0.20391 0.21129 0.21225 0.21740 0.21980 0.22729 0.23042 0.23543 0.24482 0.24844 0.25096 0.26220 0.26812 0.27588 0.27919 0.28214 0.28682 0.29205 0.29934 0.30391 0.30906 0.31054 0.31588 0.31880 0.32685 0.33380 0.33444 0.34248 0.34916 0.35072 0.35508 0.35794 0.37050 0.37856 0.38643 0.39903 0.40461 0.40935 0.41685 0.42557 0.44363 0.45600 0.46713 0.47231 0.47674 0.47990 0.48525 0.51738 0.51890 0.52562 0.53280 0.54404 0.55241 0.56129 0.57015 0.59348 0.62069 0.62728 0.63151 0.63690 0.64448 0.64874 0.65640 0.66367 0.66908 0.67351 0.68610 0.69121 0.69667 0.70507 0.71947 0.73202 0.73306 0.74652 0.76238 0.76449 0.77611 0.78910 0.80008 0.80344 0.84470 0.85377 0.86473 0.86968 0.88157 0.90774 0.91290 0.94570 0.96759 0.98098 0.99074 1.00103 1.01163 1.02020 1.03295 1.04854 1.04947 1.05505 1.07293 1.07665 1.09260 1.09684 1.11480 1.12055 1.13646 1.16056 1.17560 1.17594 1.18481 1.19449 1.20384 1.22319 1.22822 1.25161 1.27066 1.29477 1.35947 1.37565 1.38377 1.40940 1.44359 1.44726 1.45688 1.46649 1.52210 1.53889 1.54475 1.55404 1.55553 1.55878 1.56246 1.56542 1.57139 1.57390 1.58419 1.59628 1.60471 1.61562 1.63786 1.64238 1.65467 1.66719 1.67424 1.67504 1.67961 1.68968 1.70140 1.70791 1.71618 1.72619 1.74044 1.75148 1.75773 1.78509 1.79075 1.83988 1.84718 1.86818 1.87832 1.89736 1.90041 1.94060 1.95350 1.99222 2.00093 2.00920 2.03722 2.04740 2.04962 2.08293 2.10196 2.12218 2.13078 2.14648 2.16735 2.17719 2.18284 2.19185 2.25614 2.30327 2.31179 2.35324 2.42370 2.43978 2.45566 2.47628 2.48566 2.49591 2.49728 2.49857 2.51856 2.52543 2.54094 2.54949 2.55839 2.56689 2.57632 2.59458 2.59891 2.61550 2.62260 2.62622 2.63522 2.66368 2.68616 2.69834 2.75559 2.76927 2.77097 2.79042 2.83032 2.85444 2.86178 2.86689 2.87176 2.87909 2.90433 2.94019 2.94398 2.95200 2.95998 2.98267 2.99695 3.00669 3.05614 3.07113 3.08380 3.09645 3.09937 3.14858 3.23398 3.24092 3.26597 3.32990 3.42054 3.47712 3.57029 3.72770 3.75116 3.77690 3.77797 3.78380 3.80229 3.80461 3.80876 3.81334 3.97109 4.00278 4.08007 4.16050 4.98494 5.01773 5.02887 5.05190 5.06060 5.09751 5.12526 5.14168 5.14385 5.24003 5.43963 5.46657 7.25577 7.94251 8.03083 13.95535 13.97670 14.04120 17.34208 17.38213 17.40114 17.42439 17.46322 17.48643 23.82781 23.84010 23.85696 23.90142 23.90633 23.95686 49.87732 49.88303 49.90560 49.91650 163.36035 189.13228 189.18023 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 0.716379 0.090779 0.317591 -0.246701 -0.211587 -0.578503 -0.434211 -0.488606 -0.573441 -0.461121 -0.559965 -0.292378 -0.351746 0.246550 0.237454 0.242647 0.259298 0.214906 0.223998 0.167849 0.169603 0.174737 0.191184 0.188236 0.186610 0.191710 0.186994 0.191734 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 0.716379 0.090779 0.317591 -0.246701 -0.211587 -0.578503 -0.434211 -0.004602 -0.071497 -0.022217 -0.047775 0.273651 0.218693 0.00000 -1.07371499e+00 2.11343543e+00 7.70238569e-01 2.16740875e+02 -1.08451692e+00 1.97852412e+02 -2.37707681e+00 5.05988825e+00 1.72068248e+02 -9.6494 -0.0017 -0.0016 -0.0008 13.1138 15.1931 28.5664 31.5562 47.8211 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 27.3214 30.5672 47.6154 54.5525 65.1178 82.5333 100.5081 101.2055 106.9830 137.9604 163.0652 176.3114 192.9433 216.5210 228.6761 277.3836 280.4998 308.0217 370.5755 371.1768 384.8688 402.7425 453.5906 461.1555 574.1818 614.3161 624.6846 639.3287 741.9314 791.6857 793.4031 866.2182 920.8342 954.9970 994.5788 995.5562 1025.6523 1038.5577 1058.6743 1076.8234 1161.7886 1163.5138 1170.2938 1185.5957 1190.8804 1201.5682 1224.8590 1270.7831 1294.5548 1321.4534 1336.3741 1413.7000 1442.5989 1452.2024 1454.8726 1469.6207 1474.8421 1478.6763 1482.1852 1482.5093 1482.8145 1483.6528 1488.1399 3031.7800 3045.5213 3046.5070 3047.3341 3053.7306 3075.6202 3093.6702 3100.7610 3114.6201 3121.7822 3129.4805 3130.1594 3132.2761 3157.3580 3157.7306 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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 -1676.6187875 4.335E-9 5.889E-6 0.2194311 0.2375448 -1676.3812427 -1676.3802985 -1676.4480664 4.5683776,-0.4990192,-4.0693584,0.3327524,16.1481353,-7.1953606 C01 [X(C6H15O4P1S2)] 0.9892973 0.5159298 -2.228867 0.9738119 0.016497 -0.5291325 0.1097824 0.5744683 -0.2956541 -0.3354915 -0.0461627 1.4352113 -0.6769249 -0.0816219 0.1629448 -0.1535981 -0.2533018 0.0528105 0.292075 0.1588094 -0.5099422 3.2707442 -0.0913259 0.0541695 0.4241248 2.6760992 -0.3476546 -0.5456983 -0.3040909 2.9182929 -2.2897008 0.0139397 -0.3414985 -0.1555995 -0.9031444 0.0691128 -0.308801 0.0685272 -0.8383994 -0.8831887 0.1917866 -0.1080645 0.090449 -1.3929825 0.7725573 0.1027333 0.7479427 -1.713184 -1.0118863 -0.0216749 0.5828524 -0.2131405 -0.7471106 0.4814273 0.2519543 0.0056501 -1.3644086 -1.0828054 0.0818958 0.0887427 0.0499954 -1.2620288 -0.2844144 0.2692244 -0.2717653 -1.335193 -0.0247519 -0.1203998 -0.0531778 -0.1921599 -0.0358578 -0.0870592 -0.0124276 -0.0130267 -0.1612502 0.4979712 0.2394812 0.1100464 0.4427887 0.1213802 0.056226 0.3844481 -0.0143926 0.0031255 0.1020864 -0.029847 0.0677853 -0.0676133 0.0976099 -0.1156401 0.1126121 -0.0402983 -0.0690089 -0.0186685 0.0670397 -0.0314537 0.0083487 0.1071608 -0.0277939 -0.152717 0.0980813 -0.0178008 0.9982079 -0.221849 0.1758465 -0.5155483 0.4236586 -0.12963 0.2329151 -0.0580661 0.3677652 0.3281173 0.1306376 -0.1727505 0.0507429 0.4159234 -0.2013477 -0.0837613 -0.4173949 1.0506251 -0.109406 -0.0598718 -0.035748 0.0555698 -0.0034876 -0.0427759 -0.0660463 -0.0534554 0.0961776 0.0428257 0.0251071 0.0762538 0.0881602 0.0419192 0.0413482 0.0510498 0.0382059 0.0010137 0.0006925 -0.0826659 0.045529 -0.0978996 0.0940223 0.0153849 -0.0699542 0.019538 0.0242046 -0.0715981 0.027686 -0.0270368 -0.015311 -0.0184895 -0.0459835 -0.1253732 -0.0466839 0.1064034 -0.046346 0.0251291 0.0443704 -0.0100968 0.0846117 0.0371864 0.0520193 0.0361152 -0.0423772 0.0097454 0.0069884 -0.0848744 -0.0235123 -0.1042547 -0.029522 -0.0731158 0.0235203 0.0316568 0.0252854 -0.1100401 -0.0116773 -0.039731 -0.1187173 -0.031579 0.0084749 -0.062859 0.1054927 -0.0426357 0.0749201 -0.1300473 0.0755805 0.0584657 0.0202441 -0.1101458 0.0021796 -0.0341863 0.0206139 -0.0006913 0.0832773 -0.0215446 0.0527801 0.0593943 0.1469879 0.0134188 -0.0205851 0.0046598 0.0339078 -0.0216366 0.1248019 0.0351724 -0.044378 0.0396637 -0.0932078 -0.0363733 0.0145059 -0.0258686 0.0672689 0.0691611 0.026022 0.0976742 0.0011369 0.1026747 -0.0352843 -0.0702933 -0.0383893 -0.0545685 -0.0707941 -0.0003114 -0.0261708 -0.0551966 -0.0121939 0.1061254 -0.0948405 -0.085802 0.061126 -0.0438825 0.0817319 0.038011 -0.0277448 0.0547487 -0.0088279 0.0409599 0.0981143 -0.0068813 0.0803847 -0.0247218 0.0729734 0.0287366 0.049758 0.0109397 0.0928188 -0.0630831 -0.0116652 -0.0494587 -0.0266173 -0.1047472 -0.0075582 0.0144278 -0.0702127 215.9048482|-4.8896574|176.3656083|-4.2888631|-10.057216|194.3910786 0.000002724 0.000003159 -0.000006766 -0.000001818 0.000006708 0.000000837 -0.000000413 0.000001632 0.000014828 0.000004607 0.000000324 -0.000007807 0.000003943 0.000001479 -0.000004220 -0.000006288 0.000005975 -0.000000184 0.000002294 -0.000003165 0.000007886 -0.000002728 0.000004148 0.000002506 0.000000333 0.000001205 0.000004477 -0.000000800 -0.000003483 -0.000008426 0.000000467 -0.000001329 -0.000011588 -0.000009452 0.000008056 0.000011676 -0.000000564 -0.000009635 0.000005042 -0.000000058 0.000000337 0.000004931 -0.000000391 -0.000003116 0.000002853 -0.000003574 0.000008905 0.000006243 -0.000001171 0.000004462 0.000009375 0.000002695 -0.000005308 -0.000006107 0.000000717 -0.000002342 -0.000003585 -0.000000501 -0.000000642 -0.000014897 0.000001713 -0.000004629 -0.000013434 -0.000001046 0.000001706 -0.000012255 0.000001336 0.000001549 0.000010834 -0.000001594 0.000004301 0.000009831 -0.000001546 0.000004020 0.000010087 0.000003702 -0.000007226 -0.000003356 0.000003213 -0.000007626 -0.000007509 0.000004201 -0.000009465 -0.000001270 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:-2.382,.3097,.5399;.9244,-.4192,1.4243;1.9346,-.1321,-.3947;3.3336,.5287,.0323;1.1696,1.1094,-1.0587;-3.214,-.277,1.6958;2.0409,-1.3475,-1.2534;-1.3956,-1.097,-.1231;-.3796,-1.6226,.8782;-3.5125,.4639,-.9037;-4.5872,1.5075,-.6329;4.4695,-.3029,.4045;1.5115,1.5422,-2.4088;-2.1089,-1.8937,-.3543;-.933,-.7527,-1.05;-.866,-1.9167,1.8104;.1181,-2.4995,.464;-2.8752,.7412,-1.7484;-3.9398,-.5265,-1.0811;-4.1551,2.4963,-.4552;-5.2476,1.5785,-1.5013;-5.1967,1.2324,.2311;4.7649,-.9312,-.4367;4.2236,-.919,1.2721;5.2694,.3899,.6578;2.5656,1.821,-2.4615;.8859,2.4109,-2.6038;1.2888,.7488,-3.1242; Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C6H15O4PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.382,.3097,.5399;.9244,-.4192,1.4243;1.9346,-.1321,-.3947;3.3336,.5287,.0323;1.1696,1.1094,-1.0587;-3.214,-.277,1.6958;2.0409,-1.3475,-1.2534;-1.3956,-1.097,-.1231;-.3796,-1.6226,.8782;-3.5125,.4639,-.9037;-4.5872,1.5075,-.6329;4.4695,-.3029,.4045;1.5115,1.5422,-2.4088;-2.1089,-1.8937,-.3543;-.933,-.7527,-1.05;-.866,-1.9167,1.8104;.1181,-2.4994,.464;-2.8752,.7412,-1.7484;-3.9398,-.5265,-1.0811;-4.1551,2.4963,-.4552;-5.2476,1.5785,-1.5013;-5.1967,1.2324,.2311;4.7649,-.9312,-.4367;4.2236,-.919,1.2721;5.2694,.3899,.6578;2.5656,1.821,-2.4615;.8859,2.4109,-2.6038;1.2888,.7489,-3.1242; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/octa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Oxydemeton-methyl CONF386 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 413 A 400 A 400 630 413 65 65 1283.0026103516 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 -0.0277857880 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.499384 0.000000 4.438615 2.100365 0.000000 5.742245 2.939444 1.605052 0.000000 3.976040 2.926125 1.602331 2.492073 0.000000 1.540289 4.149696 5.558640 6.803431 5.359579 0.000000 5.052200 3.046036 1.491959 2.616106 2.614125 6.120288 0.000000 1.841641 2.869912 3.477759 5.003226 3.510546 2.699568 3.626287 0.000000 2.803184 1.856535 3.032647 4.373903 3.689884 3.242371 3.236984 1.520222 0.000000 1.840053 5.087756 5.503137 6.910054 4.728907 2.719457 5.851828 2.743517 4.164525 0.000000 2.770056 6.190494 6.728926 8.008715 5.786234 3.239321 7.243501 4.150879 5.457542 1.522320 0.000000 6.880159 3.690707 2.663408 1.456137 3.876202 7.791267 3.120520 5.942091 5.047735 8.124731 9.293959 0.000000 5.037157 4.345593 2.653056 3.210307 1.458370 6.518198 3.156807 4.543193 4.939198 5.354275 6.352082 4.479784 0.000000 2.393610 3.812887 4.410694 5.969727 4.501476 2.835153 4.281073 1.094010 2.140745 2.798252 4.217579 6.810382 5.397508 0.000000 2.399201 3.111777 3.006224 4.584412 2.808611 3.601209 3.039643 1.091621 2.186488 2.855730 4.316896 5.612900 3.617733 1.780077 0.000000 2.978137 2.365743 3.986228 5.174694 4.640312 2.866157 4.261556 2.165870 1.091860 4.476316 5.616265 5.748738 5.951241 2.496255 3.088902 0.000000 3.761319 2.428917 3.105040 4.437945 4.055634 4.190383 2.823777 2.145380 1.089989 4.881873 6.276809 4.874761 5.150620 2.448613 2.539301 1.766590 0.000000 2.380369 5.084312 5.072437 6.462651 4.119719 3.607556 5.364393 2.865323 4.326063 1.093891 2.182288 7.724675 4.507887 3.077953 2.547916 4.875142 4.935238 0.000000 2.398640 5.472505 5.927413 7.433325 5.364887 2.881007 6.039247 2.777749 4.208894 1.093069 2.181044 8.542387 5.979802 2.397864 3.015425 4.443150 4.769253 1.784802 0.000000 2.985821 6.150920 6.632936 7.758177 5.535331 3.633653 7.335028 4.542793 5.744320 2.178245 1.093634 9.108126 6.069352 4.844506 4.614266 5.951919 6.637921 2.528015 3.094359 0.000000 3.740100 7.116467 7.465571 8.780176 6.449561 4.219033 7.857883 4.888350 6.293376 2.147156 1.093294 10.079409 6.819875 4.819099 4.924858 6.510200 7.020164 2.527919 2.513553 1.769298 0.000000 2.978099 6.451279 7.287509 8.561536 6.496769 2.890449 7.825753 4.472109 5.636817 2.171352 1.092548 9.788870 7.215558 4.432782 4.874479 5.582627 6.498239 3.090114 2.528843 1.775761 1.767365 0.000000 7.319317 4.298280 2.941330 2.097624 4.180623 8.284844 2.874107 6.170745 5.354723 8.407145 9.666875 1.090706 4.537797 6.941358 5.733621 6.142286 4.986383 7.930334 8.737894 9.555889 10.377082 10.215711 0.000000 6.758711 3.340352 2.938907 2.103550 4.344442 7.477281 3.365391 5.792609 4.673336 8.154378 9.335304 1.092118 5.192462 6.610288 5.657787 5.214332 4.472885 7.891394 8.504851 9.211436 10.180092 9.718760 1.792508 0.000000 7.652778 4.485746 3.535761 2.039126 4.502529 8.572678 4.134532 6.873414 6.000876 8.919976 10.003434 1.088144 4.985327 7.789659 6.533924 6.655246 5.909546 8.499965 9.416622 9.720982 10.802019 10.508647 1.788203 1.784465 0.000000 5.980921 4.776165 2.912829 2.911879 2.103115 7.422161 3.431352 5.447385 5.629012 6.419642 7.389514 4.043465 1.091650 6.331675 4.566867 6.632880 5.763251 5.592619 7.052369 7.046231 7.875774 8.237094 4.063434 4.918963 4.369039 0.000000 4.997652 4.923053 3.527984 4.059937 2.039993 6.520706 4.157323 4.864568 5.476682 5.101609 5.886824 5.408957 1.088182 5.705966 3.966166 6.425074 5.840542 4.203008 5.850900 5.480405 6.287132 6.813398 5.559967 6.103371 5.825621 1.786016 0.000000 5.205104 4.710204 2.939974 3.767406 2.100114 6.675292 2.908690 4.429379 4.942260 5.297528 6.427203 4.865686 1.091225 5.118539 3.390143 6.008181 4.979658 4.385398 5.756575 6.309730 6.785766 7.317960 4.704164 5.542790 5.502531 1.794139 1.787601 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:2.4485,-.2978,-.3574;-.8471,-1.453,-.5823;-1.9352,.1936,.1362;-3.2548,.2218,-.777;-1.1194,1.4558,-.4195;3.2992,-1.5771,-.4678;-2.18,.1915,1.6079;1.3244,-.5734,1.0751;.331,-1.698,.8315;3.5032,.9736,.4531;4.6659,1.3597,-.4504;-4.4261,-.5667,-.4213;-1.5047,2.8064,-.0267;1.9624,-.8425,1.9221;.8366,.3803,1.2851;.8466,-2.6269,.5797;-.253,-1.8686,1.7359;2.8412,1.8209,.6541;3.8452,.5475,1.3999;4.3191,1.7845,-1.3966;5.2793,2.1119,.0529;5.3016,.4979,-.6669;-4.8147,-.2444,.5455;-4.1776,-1.6299,-.3967;-5.1569,-.3759,-1.2047;-2.5365,3.0067,-.3213;-.8285,3.4699,-.5621;-1.3824,2.9326,1.0503; 1.0292304 0.2866877 0.2506629 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= 1.35D-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 -1676.61878751457 -1676.61878751 1 1.672769172337e+03 -6.533318070193e+03 1.900951723099e+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. PT285.200S 2024-05-16T20:13:57.000 -88.94969 -88.86762 -77.19731 -19.16834 -19.16661 -19.10614 -19.09272 -10.22793 -10.22792 -10.22161 -10.20968 -10.20201 -10.16685 -8.02737 -7.95446 -6.67928 -5.99029 -5.98846 -5.98310 -5.91810 -5.91460 -5.90838 -4.84157 -4.84087 -4.83988 -1.09622 -1.04822 -1.01163 -0.98855 -0.83246 -0.79826 -0.75810 -0.72946 -0.70549 -0.68370 -0.62319 -0.59429 -0.57249 -0.52790 -0.50294 -0.48749 -0.48413 -0.48044 -0.46414 -0.45798 -0.45411 -0.45027 -0.43917 -0.43736 -0.41391 -0.39478 -0.38102 -0.37953 -0.37374 -0.37278 -0.36422 -0.35616 -0.35061 -0.34047 -0.32626 -0.31502 -0.31239 -0.28216 -0.26952 -0.24395 -0.01690 -0.00285 0.00689 0.00716 0.01326 0.01968 0.02320 0.03058 0.03527 0.04040 0.04171 0.04618 0.05289 0.05665 0.05928 0.06497 0.06639 0.07028 0.07199 0.07763 0.08469 0.08969 0.09621 0.09768 0.10138 0.10203 0.10785 0.11376 0.11795 0.11863 0.12107 0.12986 0.13032 0.13433 0.14011 0.14375 0.15136 0.15611 0.16058 0.16512 0.16547 0.17277 0.17525 0.17917 0.18419 0.18686 0.19123 0.20112 0.20391 0.21129 0.21225 0.21740 0.21980 0.22729 0.23042 0.23543 0.24482 0.24844 0.25096 0.26220 0.26812 0.27588 0.27919 0.28214 0.28682 0.29205 0.29934 0.30391 0.30906 0.31054 0.31588 0.31880 0.32685 0.33380 0.33444 0.34248 0.34916 0.35072 0.35508 0.35794 0.37050 0.37856 0.38643 0.39903 0.40461 0.40935 0.41685 0.42557 0.44363 0.45600 0.46713 0.47231 0.47674 0.47990 0.48525 0.51738 0.51890 0.52562 0.53280 0.54404 0.55241 0.56129 0.57015 0.59348 0.62069 0.62728 0.63151 0.63690 0.64448 0.64874 0.65640 0.66367 0.66908 0.67351 0.68610 0.69121 0.69667 0.70507 0.71947 0.73202 0.73306 0.74652 0.76238 0.76449 0.77611 0.78910 0.80008 0.80345 0.84470 0.85377 0.86473 0.86968 0.88157 0.90774 0.91290 0.94570 0.96759 0.98098 0.99074 1.00103 1.01163 1.02020 1.03295 1.04854 1.04947 1.05505 1.07293 1.07665 1.09260 1.09684 1.11480 1.12055 1.13646 1.16056 1.17560 1.17594 1.18481 1.19449 1.20384 1.22319 1.22822 1.25161 1.27066 1.29477 1.35947 1.37565 1.38377 1.40940 1.44359 1.44726 1.45688 1.46649 1.52210 1.53889 1.54475 1.55404 1.55553 1.55878 1.56246 1.56542 1.57139 1.57390 1.58419 1.59628 1.60471 1.61562 1.63786 1.64238 1.65467 1.66719 1.67424 1.67504 1.67961 1.68968 1.70140 1.70791 1.71618 1.72619 1.74044 1.75148 1.75773 1.78509 1.79075 1.83988 1.84718 1.86818 1.87832 1.89736 1.90041 1.94060 1.95350 1.99222 2.00093 2.00920 2.03722 2.04740 2.04962 2.08293 2.10196 2.12218 2.13078 2.14648 2.16735 2.17719 2.18284 2.19185 2.25614 2.30327 2.31179 2.35324 2.42370 2.43978 2.45566 2.47628 2.48566 2.49591 2.49728 2.49857 2.51856 2.52543 2.54094 2.54949 2.55839 2.56689 2.57632 2.59458 2.59891 2.61550 2.62260 2.62622 2.63522 2.66368 2.68616 2.69834 2.75559 2.76927 2.77097 2.79042 2.83032 2.85444 2.86178 2.86689 2.87176 2.87909 2.90433 2.94019 2.94398 2.95200 2.95998 2.98267 2.99695 3.00669 3.05614 3.07113 3.08380 3.09645 3.09937 3.14858 3.23398 3.24092 3.26597 3.32990 3.42054 3.47712 3.57029 3.72770 3.75116 3.77690 3.77797 3.78380 3.80229 3.80461 3.80876 3.81334 3.97109 4.00278 4.08007 4.16050 4.98494 5.01773 5.02887 5.05190 5.06060 5.09751 5.12526 5.14168 5.14385 5.24003 5.43963 5.46657 7.25577 7.94251 8.03083 13.95535 13.97670 14.04120 17.34208 17.38213 17.40114 17.42439 17.46322 17.48643 23.82781 23.84010 23.85696 23.90142 23.90633 23.95686 49.87732 49.88303 49.90560 49.91650 163.36035 189.13228 189.18023 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 0.716379 0.090778 0.317593 -0.246702 -0.211587 -0.578503 -0.434212 -0.488606 -0.573441 -0.461121 -0.559965 -0.292378 -0.351745 0.246550 0.237454 0.242647 0.259297 0.214906 0.223998 0.167849 0.169603 0.174737 0.191184 0.188236 0.186610 0.191710 0.186994 0.191734 -0.00000 -2.7291 5.3718 1.9577 6.3354 -95.9264 -93.9959 -108.2321 17.8998 14.3319 -3.7753 3.4584 5.3889 -8.8473 17.8998 14.3319 -3.7753 -124.1563 47.1901 -5.4980 -36.7264 60.7707 1.3315 16.8251 -0.8306 9.6642 -9.9294 -3957.3022 -1012.0318 -446.6859 306.4133 146.3958 -11.0961 -18.2769 45.5068 -12.0777 -945.0959 -827.3579 -252.8041 -14.6872 16.6363 5.2434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF386 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1676.6187875 RMSD=6.901e-09 Dipole=0.9892958,0.5159292,-2.228865 Quadrupole=4.5683739,-0.4990181,-4.0693558,0.3327503,16.1481281,-7.1953641 PG=C01 [X(C6H15O4P1S2)] 0 -2.3820010835 0.3097275352 0.5399359067 0 0.9243804901 -0.4192446618 1.4243144802 0 1.9345528064 -0.1321021524 -0.3946511746 0 3.3335739673 0.5286613906 0.0323409731 0 1.1695915966 1.1094122538 -1.0586851813 0 -3.2139781208 -0.2769638888 1.6958325392 0 2.0409323375 -1.3475198865 -1.2533627608 0 -1.3956099143 -1.0970415902 -0.1231448987 0 -0.3796076187 -1.6225943285 0.8781588535 0 -3.5124836002 0.46388498 -0.9036839452 0 -4.5872102229 1.5074920993 -0.632933443 0 4.469488849 -0.3029149446 0.4045148284 0 1.5114954416 1.5421512287 -2.4087528231 0 -2.1088768111 -1.8937114978 -0.354282384 0 -0.9329918932 -0.7526730925 -1.0499839053 0 -0.8659785173 -1.9166658065 1.8104263458 0 0.1180529024 -2.4994502548 0.4639916416 0 -2.8752488921 0.7412026586 -1.7484464621 0 -3.9397588222 -0.5264524682 -1.0810720881 0 -4.1550909376 2.4962845488 -0.4551746041 0 -5.247641475 1.5784913592 -1.501312448 0 -5.1966782507 1.2323710491 0.2310795871 0 4.7649344612 -0.9312258624 -0.4366612107 0 4.2236297881 -0.9189841981 1.2721168779 0 5.2694494959 0.3898918536 0.6577706144 0 2.5656209139 1.8209633032 -2.4614995783 0 0.8858544834 2.4108786223 -2.6037577752 0 1.2887655632 0.7488495605 -3.1241803037 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=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.382,.3097,.5399;.9244,-.4192,1.4243;1.9346,-.1321,-.3947;3.3336,.5287,.0323;1.1696,1.1094,-1.0587;-3.214,-.277,1.6958;2.0409,-1.3475,-1.2534;-1.3956,-1.097,-.1231;-.3796,-1.6226,.8782;-3.5125,.4639,-.9037;-4.5872,1.5075,-.6329;4.4695,-.3029,.4045;1.5115,1.5422,-2.4088;-2.1089,-1.8937,-.3543;-.933,-.7527,-1.05;-.866,-1.9167,1.8104;.1181,-2.4994,.464;-2.8752,.7412,-1.7484;-3.9398,-.5265,-1.0811;-4.1551,2.4963,-.4552;-5.2476,1.5785,-1.5013;-5.1967,1.2324,.2311;4.7649,-.9312,-.4367;4.2236,-.919,1.2721;5.2694,.3899,.6578;2.5656,1.821,-2.4615;.8859,2.4109,-2.6038;1.2888,.7489,-3.1242; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/octa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Oxydemeton-methyl CONF386 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 413 A 400 A 400 630 413 65 65 1283.0026103516 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 -0.0277857880 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.499384 0.000000 4.438615 2.100365 0.000000 5.742245 2.939444 1.605052 0.000000 3.976040 2.926125 1.602331 2.492073 0.000000 1.540289 4.149696 5.558640 6.803431 5.359579 0.000000 5.052200 3.046036 1.491959 2.616106 2.614125 6.120288 0.000000 1.841641 2.869912 3.477759 5.003226 3.510546 2.699568 3.626287 0.000000 2.803184 1.856535 3.032647 4.373903 3.689884 3.242371 3.236984 1.520222 0.000000 1.840053 5.087756 5.503137 6.910054 4.728907 2.719457 5.851828 2.743517 4.164525 0.000000 2.770056 6.190494 6.728926 8.008715 5.786234 3.239321 7.243501 4.150879 5.457542 1.522320 0.000000 6.880159 3.690707 2.663408 1.456137 3.876202 7.791267 3.120520 5.942091 5.047735 8.124731 9.293959 0.000000 5.037157 4.345593 2.653056 3.210307 1.458370 6.518198 3.156807 4.543193 4.939198 5.354275 6.352082 4.479784 0.000000 2.393610 3.812887 4.410694 5.969727 4.501476 2.835153 4.281073 1.094010 2.140745 2.798252 4.217579 6.810382 5.397508 0.000000 2.399201 3.111777 3.006224 4.584412 2.808611 3.601209 3.039643 1.091621 2.186488 2.855730 4.316896 5.612900 3.617733 1.780077 0.000000 2.978137 2.365743 3.986228 5.174694 4.640312 2.866157 4.261556 2.165870 1.091860 4.476316 5.616265 5.748738 5.951241 2.496255 3.088902 0.000000 3.761319 2.428917 3.105040 4.437945 4.055634 4.190383 2.823777 2.145380 1.089989 4.881873 6.276809 4.874761 5.150620 2.448613 2.539301 1.766590 0.000000 2.380369 5.084312 5.072437 6.462651 4.119719 3.607556 5.364393 2.865323 4.326063 1.093891 2.182288 7.724675 4.507887 3.077953 2.547916 4.875142 4.935238 0.000000 2.398640 5.472505 5.927413 7.433325 5.364887 2.881007 6.039247 2.777749 4.208894 1.093069 2.181044 8.542387 5.979802 2.397864 3.015425 4.443150 4.769253 1.784802 0.000000 2.985821 6.150920 6.632936 7.758177 5.535331 3.633653 7.335028 4.542793 5.744320 2.178245 1.093634 9.108126 6.069352 4.844506 4.614266 5.951919 6.637921 2.528015 3.094359 0.000000 3.740100 7.116467 7.465571 8.780176 6.449561 4.219033 7.857883 4.888350 6.293376 2.147156 1.093294 10.079409 6.819875 4.819099 4.924858 6.510200 7.020164 2.527919 2.513553 1.769298 0.000000 2.978099 6.451279 7.287509 8.561536 6.496769 2.890449 7.825753 4.472109 5.636817 2.171352 1.092548 9.788870 7.215558 4.432782 4.874479 5.582627 6.498239 3.090114 2.528843 1.775761 1.767365 0.000000 7.319317 4.298280 2.941330 2.097624 4.180623 8.284844 2.874107 6.170745 5.354723 8.407145 9.666875 1.090706 4.537797 6.941358 5.733621 6.142286 4.986383 7.930334 8.737894 9.555889 10.377082 10.215711 0.000000 6.758711 3.340352 2.938907 2.103550 4.344442 7.477281 3.365391 5.792609 4.673336 8.154378 9.335304 1.092118 5.192462 6.610288 5.657787 5.214332 4.472885 7.891394 8.504851 9.211436 10.180092 9.718760 1.792508 0.000000 7.652778 4.485746 3.535761 2.039126 4.502529 8.572678 4.134532 6.873414 6.000876 8.919976 10.003434 1.088144 4.985327 7.789659 6.533924 6.655246 5.909546 8.499965 9.416622 9.720982 10.802019 10.508647 1.788203 1.784465 0.000000 5.980921 4.776165 2.912829 2.911879 2.103115 7.422161 3.431352 5.447385 5.629012 6.419642 7.389514 4.043465 1.091650 6.331675 4.566867 6.632880 5.763251 5.592619 7.052369 7.046231 7.875774 8.237094 4.063434 4.918963 4.369039 0.000000 4.997652 4.923053 3.527984 4.059937 2.039993 6.520706 4.157323 4.864568 5.476682 5.101609 5.886824 5.408957 1.088182 5.705966 3.966166 6.425074 5.840542 4.203008 5.850900 5.480405 6.287132 6.813398 5.559967 6.103371 5.825621 1.786016 0.000000 5.205104 4.710204 2.939974 3.767406 2.100114 6.675292 2.908690 4.429379 4.942260 5.297528 6.427203 4.865686 1.091225 5.118539 3.390143 6.008181 4.979658 4.385398 5.756575 6.309730 6.785766 7.317960 4.704164 5.542790 5.502531 1.794139 1.787601 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:2.4485,-.2978,-.3574;-.8471,-1.453,-.5823;-1.9352,.1936,.1362;-3.2548,.2218,-.777;-1.1194,1.4558,-.4195;3.2992,-1.5771,-.4678;-2.18,.1915,1.6079;1.3244,-.5734,1.0751;.331,-1.698,.8315;3.5032,.9736,.4531;4.6659,1.3597,-.4504;-4.4261,-.5667,-.4213;-1.5047,2.8064,-.0267;1.9624,-.8425,1.9221;.8366,.3803,1.2851;.8466,-2.6269,.5797;-.253,-1.8686,1.7359;2.8412,1.8209,.6541;3.8452,.5475,1.3999;4.3191,1.7845,-1.3966;5.2793,2.1119,.0529;5.3016,.4979,-.6669;-4.8147,-.2444,.5455;-4.1776,-1.6299,-.3967;-5.1569,-.3759,-1.2047;-2.5365,3.0067,-.3213;-.8285,3.4699,-.5621;-1.3824,2.9326,1.0503; 1.0292304 0.2866877 0.2506629 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= 1.35D-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 -1676.61878751457 -1676.61878751 1 1.672769172337e+03 -6.533318070193e+03 1.900951723099e+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 5.3433 232.04 0.0308 0.000 64 66 -0.20848 65 66 0.64964 -1676.42242454 2 Singlet-A 5.5962 221.55 0.0255 0.000 64 66 -0.30806 65 67 0.42362 65 68 -0.20427 65 69 0.32615 65 70 -0.19587 3 Singlet-A 5.7006 217.49 0.0170 0.000 64 66 0.54763 64 67 0.11256 65 66 0.21680 65 67 0.24471 65 68 -0.13347 65 69 0.17823 4 Singlet-A 6.0107 206.27 0.0104 0.000 64 67 -0.12675 65 66 -0.11357 65 67 0.48009 65 68 0.27369 65 69 -0.25861 65 70 0.25874 5 Singlet-A 6.0955 203.40 0.0325 0.000 64 66 0.11271 65 68 0.48762 65 69 0.10482 65 70 -0.37028 65 71 0.24568 6 Singlet-A 6.2194 199.35 0.0179 0.000 65 68 0.28205 65 69 0.44138 65 70 0.31323 65 71 -0.18531 65 72 -0.20686 7 Singlet-A 6.3650 194.79 0.0204 0.000 63 66 0.20978 63 68 0.11573 63 69 -0.13030 64 66 -0.14849 64 67 0.54630 64 68 0.14076 64 69 0.14046 65 68 0.14836 8 Singlet-A 6.4183 193.17 0.0081 0.000 63 66 0.50677 63 67 -0.16277 63 69 -0.20129 63 70 0.13748 64 67 -0.25607 64 68 -0.20291 9 Singlet-A 6.5694 188.73 0.0467 0.000 63 67 0.15464 63 69 0.11124 64 69 -0.10828 65 69 0.19624 65 71 -0.19409 65 72 0.54984 65 75 -0.11745 65 76 0.11018 10 Singlet-A 6.5906 188.12 0.0109 0.000 63 67 0.12237 64 69 -0.11628 65 70 0.30580 65 71 0.49599 65 72 0.10437 65 73 -0.19604 65 74 0.13475 65 75 0.10261 PT7819.600S 2024-05-16T20:19:27.000 -88.94969 -88.86762 -77.19731 -19.16834 -19.16661 -19.10614 -19.09272 -10.22793 -10.22792 -10.22161 -10.20968 -10.20201 -10.16685 -8.02737 -7.95446 -6.67928 -5.99029 -5.98846 -5.98310 -5.91810 -5.91460 -5.90838 -4.84157 -4.84087 -4.83988 -1.09622 -1.04822 -1.01163 -0.98855 -0.83246 -0.79826 -0.75810 -0.72946 -0.70549 -0.68370 -0.62319 -0.59429 -0.57249 -0.52790 -0.50294 -0.48749 -0.48413 -0.48044 -0.46414 -0.45798 -0.45411 -0.45027 -0.43917 -0.43736 -0.41391 -0.39478 -0.38102 -0.37953 -0.37374 -0.37278 -0.36422 -0.35616 -0.35061 -0.34047 -0.32626 -0.31502 -0.31239 -0.28216 -0.26952 -0.24395 -0.01690 -0.00285 0.00689 0.00716 0.01326 0.01968 0.02320 0.03058 0.03527 0.04040 0.04171 0.04618 0.05289 0.05665 0.05928 0.06497 0.06639 0.07028 0.07199 0.07763 0.08469 0.08969 0.09621 0.09768 0.10138 0.10203 0.10785 0.11376 0.11795 0.11863 0.12107 0.12986 0.13032 0.13433 0.14011 0.14375 0.15136 0.15611 0.16058 0.16512 0.16547 0.17277 0.17525 0.17917 0.18419 0.18686 0.19123 0.20112 0.20391 0.21129 0.21225 0.21740 0.21980 0.22729 0.23042 0.23543 0.24482 0.24844 0.25096 0.26220 0.26812 0.27588 0.27919 0.28214 0.28682 0.29205 0.29934 0.30391 0.30906 0.31054 0.31588 0.31880 0.32685 0.33380 0.33444 0.34248 0.34916 0.35072 0.35508 0.35794 0.37050 0.37856 0.38643 0.39903 0.40461 0.40935 0.41685 0.42557 0.44363 0.45600 0.46713 0.47231 0.47674 0.47990 0.48525 0.51738 0.51890 0.52562 0.53280 0.54404 0.55241 0.56129 0.57015 0.59348 0.62069 0.62728 0.63151 0.63690 0.64448 0.64874 0.65640 0.66367 0.66908 0.67351 0.68610 0.69121 0.69667 0.70507 0.71947 0.73202 0.73306 0.74652 0.76238 0.76449 0.77611 0.78910 0.80008 0.80345 0.84470 0.85377 0.86473 0.86968 0.88157 0.90774 0.91290 0.94570 0.96759 0.98098 0.99074 1.00103 1.01163 1.02020 1.03295 1.04854 1.04947 1.05505 1.07293 1.07665 1.09260 1.09684 1.11480 1.12055 1.13646 1.16056 1.17560 1.17594 1.18481 1.19449 1.20384 1.22319 1.22822 1.25161 1.27066 1.29477 1.35947 1.37565 1.38377 1.40940 1.44359 1.44726 1.45688 1.46649 1.52210 1.53889 1.54475 1.55404 1.55553 1.55878 1.56246 1.56542 1.57139 1.57390 1.58419 1.59628 1.60471 1.61562 1.63786 1.64238 1.65467 1.66719 1.67424 1.67504 1.67961 1.68968 1.70140 1.70791 1.71618 1.72619 1.74044 1.75148 1.75773 1.78509 1.79075 1.83988 1.84718 1.86818 1.87832 1.89736 1.90041 1.94060 1.95350 1.99222 2.00093 2.00920 2.03722 2.04740 2.04962 2.08293 2.10196 2.12218 2.13078 2.14648 2.16735 2.17719 2.18284 2.19185 2.25614 2.30327 2.31179 2.35324 2.42370 2.43978 2.45566 2.47628 2.48566 2.49591 2.49728 2.49857 2.51856 2.52543 2.54094 2.54949 2.55839 2.56689 2.57632 2.59458 2.59891 2.61550 2.62260 2.62622 2.63522 2.66368 2.68616 2.69834 2.75559 2.76927 2.77097 2.79042 2.83032 2.85444 2.86178 2.86689 2.87176 2.87909 2.90433 2.94019 2.94398 2.95200 2.95998 2.98267 2.99695 3.00669 3.05614 3.07113 3.08380 3.09645 3.09937 3.14858 3.23398 3.24092 3.26597 3.32990 3.42054 3.47712 3.57029 3.72770 3.75116 3.77690 3.77797 3.78380 3.80229 3.80461 3.80876 3.81334 3.97109 4.00278 4.08007 4.16050 4.98494 5.01773 5.02887 5.05190 5.06060 5.09751 5.12526 5.14168 5.14385 5.24003 5.43963 5.46657 7.25577 7.94251 8.03083 13.95535 13.97670 14.04120 17.34208 17.38213 17.40114 17.42439 17.46322 17.48643 23.82781 23.84010 23.85696 23.90142 23.90633 23.95686 49.87732 49.88303 49.90560 49.91650 163.36035 189.13228 189.18023 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 0.716379 0.090778 0.317593 -0.246702 -0.211587 -0.578503 -0.434212 -0.488606 -0.573441 -0.461121 -0.559965 -0.292378 -0.351745 0.246550 0.237454 0.242647 0.259297 0.214906 0.223998 0.167849 0.169603 0.174737 0.191184 0.188236 0.186610 0.191710 0.186994 0.191734 -0.00000 -2.7291 5.3718 1.9577 6.3354 -95.9264 -93.9959 -108.2321 17.8998 14.3319 -3.7753 3.4584 5.3889 -8.8473 17.8998 14.3319 -3.7753 -124.1563 47.1901 -5.4980 -36.7264 60.7707 1.3315 16.8251 -0.8306 9.6642 -9.9294 -3957.3022 -1012.0318 -446.6859 306.4133 146.3958 -11.0961 -18.2769 45.5068 -12.0777 -945.0959 -827.3579 -252.8041 -14.6872 16.6363 5.2434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF386 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1676.6187875 RMSD=6.901e-09 PG=C01 [X(C6H15O4P1S2)] 0 -2.3820010835 0.3097275352 0.5399359067 0 0.9243804901 -0.4192446618 1.4243144802 0 1.9345528064 -0.1321021524 -0.3946511746 0 3.3335739673 0.5286613906 0.0323409731 0 1.1695915966 1.1094122538 -1.0586851813 0 -3.2139781208 -0.2769638888 1.6958325392 0 2.0409323375 -1.3475198865 -1.2533627608 0 -1.3956099143 -1.0970415902 -0.1231448987 0 -0.3796076187 -1.6225943285 0.8781588535 0 -3.5124836002 0.46388498 -0.9036839452 0 -4.5872102229 1.5074920993 -0.632933443 0 4.469488849 -0.3029149446 0.4045148284 0 1.5114954416 1.5421512287 -2.4087528231 0 -2.1088768111 -1.8937114978 -0.354282384 0 -0.9329918932 -0.7526730925 -1.0499839053 0 -0.8659785173 -1.9166658065 1.8104263458 0 0.1180529024 -2.4994502548 0.4639916416 0 -2.8752488921 0.7412026586 -1.7484464621 0 -3.9397588222 -0.5264524682 -1.0810720881 0 -4.1550909376 2.4962845488 -0.4551746041 0 -5.247641475 1.5784913592 -1.501312448 0 -5.1966782507 1.2323710491 0.2310795871 0 4.7649344612 -0.9312258624 -0.4366612107 0 4.2236297881 -0.9189841981 1.2721168779 0 5.2694494959 0.3898918536 0.6577706144 0 2.5656209139 1.8209633032 -2.4614995783 0 0.8858544834 2.4108786223 -2.6037577752 0 1.2887655632 0.7488495605 -3.1241803037 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=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1655609999999 AuxInfo=1/0/N:8;9;10;11;12;13;4;5;6;7;3;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0S0P0O0O0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.382,.3097,.5399;.9244,-.4192,1.4243;1.9346,-.1321,-.3947;3.3336,.5287,.0323;1.1696,1.1094,-1.0587;-3.214,-.277,1.6958;2.0409,-1.3475,-1.2534;-1.3956,-1.097,-.1231;-.3796,-1.6226,.8782;-3.5125,.4639,-.9037;-4.5872,1.5075,-.6329;4.4695,-.3029,.4045;1.5115,1.5422,-2.4088;-2.1089,-1.8937,-.3543;-.933,-.7527,-1.05;-.866,-1.9167,1.8104;.1181,-2.4994,.464;-2.8752,.7412,-1.7484;-3.9398,-.5265,-1.0811;-4.1551,2.4963,-.4552;-5.2476,1.5785,-1.5013;-5.1967,1.2324,.2311;4.7649,-.9312,-.4367;4.2236,-.919,1.2721;5.2694,.3899,.6578;2.5656,1.821,-2.4615;.8859,2.4109,-2.6038;1.2888,.7489,-3.1242; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Oxydemeton-methyl/gaussian/octa #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Oxydemeton-methyl CONF386 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 744 A 666 A 666 961 744 65 65 1283.0026103516 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 -0.0277857880 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.499384 0.000000 4.438615 2.100365 0.000000 5.742245 2.939444 1.605052 0.000000 3.976040 2.926125 1.602331 2.492073 0.000000 1.540289 4.149696 5.558640 6.803431 5.359579 0.000000 5.052200 3.046036 1.491959 2.616106 2.614125 6.120288 0.000000 1.841641 2.869912 3.477759 5.003226 3.510546 2.699568 3.626287 0.000000 2.803184 1.856535 3.032647 4.373903 3.689884 3.242371 3.236984 1.520222 0.000000 1.840053 5.087756 5.503137 6.910054 4.728907 2.719457 5.851828 2.743517 4.164525 0.000000 2.770056 6.190494 6.728926 8.008715 5.786234 3.239321 7.243501 4.150879 5.457542 1.522320 0.000000 6.880159 3.690707 2.663408 1.456137 3.876202 7.791267 3.120520 5.942091 5.047735 8.124731 9.293959 0.000000 5.037157 4.345593 2.653056 3.210307 1.458370 6.518198 3.156807 4.543193 4.939198 5.354275 6.352082 4.479784 0.000000 2.393610 3.812887 4.410694 5.969727 4.501476 2.835153 4.281073 1.094010 2.140745 2.798252 4.217579 6.810382 5.397508 0.000000 2.399201 3.111777 3.006224 4.584412 2.808611 3.601209 3.039643 1.091621 2.186488 2.855730 4.316896 5.612900 3.617733 1.780077 0.000000 2.978137 2.365743 3.986228 5.174694 4.640312 2.866157 4.261556 2.165870 1.091860 4.476316 5.616265 5.748738 5.951241 2.496255 3.088902 0.000000 3.761319 2.428917 3.105040 4.437945 4.055634 4.190383 2.823777 2.145380 1.089989 4.881873 6.276809 4.874761 5.150620 2.448613 2.539301 1.766590 0.000000 2.380369 5.084312 5.072437 6.462651 4.119719 3.607556 5.364393 2.865323 4.326063 1.093891 2.182288 7.724675 4.507887 3.077953 2.547916 4.875142 4.935238 0.000000 2.398640 5.472505 5.927413 7.433325 5.364887 2.881007 6.039247 2.777749 4.208894 1.093069 2.181044 8.542387 5.979802 2.397864 3.015425 4.443150 4.769253 1.784802 0.000000 2.985821 6.150920 6.632936 7.758177 5.535331 3.633653 7.335028 4.542793 5.744320 2.178245 1.093634 9.108126 6.069352 4.844506 4.614266 5.951919 6.637921 2.528015 3.094359 0.000000 3.740100 7.116467 7.465571 8.780176 6.449561 4.219033 7.857883 4.888350 6.293376 2.147156 1.093294 10.079409 6.819875 4.819099 4.924858 6.510200 7.020164 2.527919 2.513553 1.769298 0.000000 2.978099 6.451279 7.287509 8.561536 6.496769 2.890449 7.825753 4.472109 5.636817 2.171352 1.092548 9.788870 7.215558 4.432782 4.874479 5.582627 6.498239 3.090114 2.528843 1.775761 1.767365 0.000000 7.319317 4.298280 2.941330 2.097624 4.180623 8.284844 2.874107 6.170745 5.354723 8.407145 9.666875 1.090706 4.537797 6.941358 5.733621 6.142286 4.986383 7.930334 8.737894 9.555889 10.377082 10.215711 0.000000 6.758711 3.340352 2.938907 2.103550 4.344442 7.477281 3.365391 5.792609 4.673336 8.154378 9.335304 1.092118 5.192462 6.610288 5.657787 5.214332 4.472885 7.891394 8.504851 9.211436 10.180092 9.718760 1.792508 0.000000 7.652778 4.485746 3.535761 2.039126 4.502529 8.572678 4.134532 6.873414 6.000876 8.919976 10.003434 1.088144 4.985327 7.789659 6.533924 6.655246 5.909546 8.499965 9.416622 9.720982 10.802019 10.508647 1.788203 1.784465 0.000000 5.980921 4.776165 2.912829 2.911879 2.103115 7.422161 3.431352 5.447385 5.629012 6.419642 7.389514 4.043465 1.091650 6.331675 4.566867 6.632880 5.763251 5.592619 7.052369 7.046231 7.875774 8.237094 4.063434 4.918963 4.369039 0.000000 4.997652 4.923053 3.527984 4.059937 2.039993 6.520706 4.157323 4.864568 5.476682 5.101609 5.886824 5.408957 1.088182 5.705966 3.966166 6.425074 5.840542 4.203008 5.850900 5.480405 6.287132 6.813398 5.559967 6.103371 5.825621 1.786016 0.000000 5.205104 4.710204 2.939974 3.767406 2.100114 6.675292 2.908690 4.429379 4.942260 5.297528 6.427203 4.865686 1.091225 5.118539 3.390143 6.008181 4.979658 4.385398 5.756575 6.309730 6.785766 7.317960 4.704164 5.542790 5.502531 1.794139 1.787601 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:2.4485,-.2978,-.3574;-.8471,-1.453,-.5823;-1.9352,.1936,.1362;-3.2548,.2218,-.777;-1.1194,1.4558,-.4195;3.2992,-1.5771,-.4678;-2.18,.1915,1.6079;1.3244,-.5734,1.0751;.331,-1.698,.8315;3.5032,.9736,.4531;4.6659,1.3597,-.4504;-4.4261,-.5667,-.4213;-1.5047,2.8064,-.0267;1.9624,-.8425,1.9221;.8366,.3803,1.2851;.8466,-2.6269,.5797;-.253,-1.8686,1.7359;2.8412,1.8209,.6541;3.8452,.5475,1.3999;4.3191,1.7845,-1.3966;5.2793,2.1119,.0529;5.3016,.4979,-.6669;-4.8147,-.2444,.5455;-4.1776,-1.6299,-.3967;-5.1569,-.3759,-1.2047;-2.5365,3.0067,-.3213;-.8285,3.4699,-.5621;-1.3824,2.9326,1.0503; 1.0292304 0.2866877 0.2506629 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= 9.99D-06 NBF= 666 NBsUse= 666 1.00D-06 EigRej= -1.00D+00 NBFU= 666 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 730 730 730 730 730 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1676.62273422766 -1676.71498979259 -0.092255564925 -1676.71341524217 0.001574550416 -1676.71746437072 -0.004049128547 -1676.71757242482 -0.000108054106 -1676.71759238365 -0.000019958825 -1676.71759351742 -0.000001133771 -1676.71759368922 -0.000000171803 -1676.71759370802 -0.000000018796 -1676.71759370976 -0.000000001740 -1676.71759370982 -0.000000000063 -1676.71759371 11 1.672422515603e+03 -6.533860455673e+03 1.901741959118e+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. PT6520.200S 2024-05-16T20:24:02.000 -88.94351 -88.86473 -77.17993 -19.16655 -19.16450 -19.10176 -19.09398 -10.22507 -10.22504 -10.21820 -10.20558 -10.19852 -10.16496 -8.01754 -7.95061 -6.65783 -5.98025 -5.97916 -5.97426 -5.91376 -5.91072 -5.90550 -4.82059 -4.82003 -4.81845 -1.08765 -1.04204 -1.00327 -0.97900 -0.82769 -0.79410 -0.75258 -0.72493 -0.70210 -0.67965 -0.61986 -0.59086 -0.56830 -0.52309 -0.49847 -0.48397 -0.48070 -0.47728 -0.46231 -0.45567 -0.45138 -0.44760 -0.43609 -0.43456 -0.41021 -0.39190 -0.37896 -0.37689 -0.37092 -0.36994 -0.36200 -0.35477 -0.34851 -0.33885 -0.32465 -0.31339 -0.31042 -0.28315 -0.26866 -0.24409 -0.01740 -0.00384 0.00521 0.00675 0.01234 0.01855 0.02150 0.03001 0.03394 0.03923 0.03996 0.04529 0.05005 0.05419 0.05861 0.06278 0.06436 0.06955 0.07013 0.07507 0.08277 0.08704 0.09414 0.09507 0.09917 0.09956 0.10552 0.11089 0.11576 0.11689 0.11888 0.12636 0.12751 0.13047 0.13779 0.14140 0.14806 0.15330 0.15621 0.16122 0.16215 0.16826 0.16893 0.17412 0.17777 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2.02834 2.03796 2.04406 2.06131 2.06550 2.08359 2.08778 2.09766 2.11233 2.12145 2.14412 2.16621 2.16993 2.17924 2.19333 2.20073 2.22734 2.23064 2.25046 2.25342 2.27828 2.29043 2.30817 2.31948 2.32972 2.36888 2.37839 2.38636 2.40977 2.42796 2.44416 2.45469 2.47675 2.49987 2.51602 2.53756 2.66538 2.69037 2.69266 2.73822 2.74028 2.76657 2.77697 2.79389 2.80243 2.80796 2.83230 2.89078 2.89738 2.92395 2.92884 2.93293 2.94287 2.94569 2.96197 2.98616 2.99471 3.01067 3.02096 3.02570 3.03414 3.05513 3.08761 3.09190 3.09788 3.11973 3.13945 3.17228 3.19852 3.21257 3.22473 3.24686 3.26044 3.26713 3.28324 3.29825 3.30629 3.30966 3.32009 3.32041 3.32710 3.33914 3.36322 3.37029 3.37617 3.38349 3.39718 3.40674 3.46867 3.48932 3.50224 3.50891 3.52115 3.52317 3.53915 3.54712 3.55051 3.56608 3.57629 3.59148 3.59494 3.61919 3.62552 3.64016 3.65792 3.66344 3.67578 3.68618 3.69645 3.71189 3.73336 3.75785 3.76222 3.78196 3.78727 3.79988 3.81312 3.85419 3.85677 3.89427 3.91704 3.94756 3.96430 4.06336 4.11971 4.14103 4.16169 4.16362 4.19822 4.20979 4.24921 4.25435 4.26442 4.28887 4.29237 4.30264 4.31487 4.32273 4.34054 4.35308 4.35921 4.37106 4.38733 4.40569 4.40975 4.41960 4.43218 4.44007 4.44342 4.46270 4.46880 4.47689 4.48726 4.50483 4.51573 4.54689 4.57250 4.58919 4.63333 4.64620 4.65522 4.65981 4.68118 4.70467 4.71151 4.72048 4.73659 4.76697 4.79170 4.83978 4.88225 4.92671 4.97658 4.98682 5.01024 5.03153 5.04923 5.06751 5.07723 5.08616 5.10186 5.12387 5.13240 5.15954 5.16734 5.18083 5.19435 5.21214 5.22480 5.22818 5.25706 5.27494 5.29143 5.31131 5.32473 5.35549 5.36990 5.38824 5.42158 5.42457 5.44506 5.45565 5.52279 5.55458 5.55905 5.57594 5.60053 5.60448 5.62380 5.65098 5.68991 5.70771 5.72861 5.73949 5.74459 5.75449 5.76225 5.77642 5.78990 5.79138 5.81092 5.82018 5.82815 5.85821 5.94169 5.97510 6.18668 6.21981 6.33223 6.37725 6.45929 7.14427 7.15795 7.16379 7.18452 7.26375 7.26861 7.29954 7.31380 7.32395 7.33145 7.34092 7.34382 7.59963 7.65469 7.66613 7.69664 7.77095 7.81256 7.91001 7.91314 7.92114 7.93012 7.93249 8.04142 8.07256 8.10390 8.11034 8.17416 8.18472 8.19852 8.28876 8.31918 8.65891 14.13188 14.22751 14.23127 14.36514 14.36791 14.37375 14.37706 14.38707 14.39816 14.41818 14.43261 14.45508 14.46389 14.47508 14.48908 14.50295 14.51636 14.64124 14.66934 14.78127 14.86629 14.89079 15.06576 17.52682 17.74173 17.78439 17.88958 17.90970 17.93658 24.10322 24.16811 24.25170 24.25714 24.41393 24.45047 50.07793 50.09666 50.13551 50.14231 164.33863 189.33586 189.63530 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 0.131366 -0.486964 0.964667 -0.465845 -0.442351 -0.598160 -0.630056 -0.106859 -0.246900 -0.252251 -0.417724 -0.117186 -0.130639 0.204803 0.225722 0.198080 0.201773 0.209708 0.207746 0.169919 0.160522 0.173201 0.175972 0.177909 0.166081 0.177717 0.168619 0.181131 -0.00000 -2.4088 5.0704 1.7103 5.8683 -94.8200 -93.1443 -107.1950 16.6023 14.4649 -3.7593 3.5664 5.2421 -8.8086 16.6023 14.4649 -3.7593 -117.0003 43.7214 -5.2642 -33.7544 56.7944 -0.3085 15.3065 -0.8990 8.8942 -8.8489 -3937.3643 -1011.5189 -443.4830 280.7684 146.6214 -16.2637 -17.9137 45.0440 -12.0322 -935.3283 -821.2025 -251.7489 -13.4584 15.7961 3.8020 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF386 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1676.7175937 RMSD=9.350e-09 Dipole=0.8733416,0.535848,-2.068939 Quadrupole=4.6595533,-0.6216444,-4.0379089,0.9633136,15.4182243,-7.108415 PG=C01 [X(C6H15O4P1S2)] 0 -2.3820010835 0.3097275352 0.5399359067 0 0.9243804901 -0.4192446618 1.4243144802 0 1.9345528064 -0.1321021524 -0.3946511746 0 3.3335739673 0.5286613906 0.0323409731 0 1.1695915966 1.1094122538 -1.0586851813 0 -3.2139781208 -0.2769638888 1.6958325392 0 2.0409323375 -1.3475198865 -1.2533627608 0 -1.3956099143 -1.0970415902 -0.1231448987 0 -0.3796076187 -1.6225943285 0.8781588535 0 -3.5124836002 0.46388498 -0.9036839452 0 -4.5872102229 1.5074920993 -0.632933443 0 4.469488849 -0.3029149446 0.4045148284 0 1.5114954416 1.5421512287 -2.4087528231 0 -2.1088768111 -1.8937114978 -0.354282384 0 -0.9329918932 -0.7526730925 -1.0499839053 0 -0.8659785173 -1.9166658065 1.8104263458 0 0.1180529024 -2.4994502548 0.4639916416 0 -2.8752488921 0.7412026586 -1.7484464621 0 -3.9397588222 -0.5264524682 -1.0810720881 0 -4.1550909376 2.4962845488 -0.4551746041 0 -5.247641475 1.5784913592 -1.501312448 0 -5.1966782507 1.2323710491 0.2310795871 0 4.7649344612 -0.9312258624 -0.4366612107 0 4.2236297881 -0.9189841981 1.2721168779 0 5.2694494959 0.3898918536 0.6577706144 0 2.5656209139 1.8209633032 -2.4614995783 0 0.8858544834 2.4108786223 -2.6037577752 0 1.2887655632 0.7488495605 -3.1241803037