Gaussian 16 GINC-HAMILTON20 APULGAR Optimization Omethoate CONF25 octanol EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 56 56 352 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(C5H12NO4PS)] C1[X(C5H12NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 201.0965609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.5436,-1.6635,-.1705;1.1727,.2824,.1755;.4174,1.1004,-.9636;2.6702,.2552,-.3724;.9872,.7687,1.5621;-2.5176,-1.0379,-1.0125;-2.3706,.3658,.7449;-1.0235,-1.6284,.7636;-2.0454,-.7446,.0755;.3963,2.5345,-.9241;3.7476,-.1585,.4758;-3.2761,1.3508,.2047;-1.3804,-2.6592,.7567;-.8293,-1.3508,1.7987;-1.8957,.5772,1.6077;-.1815,2.86,-1.7852;1.4032,2.9474,-.9991;-.0787,2.9014,-.0146;4.6579,-.0761,-.1128;3.628,-1.1948,.7961;3.831,.483,1.3527;-4.2249,.8993,-.0837;-2.8575,1.8566,-.6678;-3.4746,2.0963,.9698; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6246012/Gau-3510676.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6246012/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/octanol/CONF25/ #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 Omethoate CONF25 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 32 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 2 3 4 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.0741 1.8247 1.5929 1.5948 1.4811 1.4348 1.4323 1.2217 1.3367 1.4429 1.0073 1.5162 1.0909 1.0891 1.0869 1.0909 1.0897 1.0871 1.0912 1.0897 1.0896 1.0919 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 9 9 12 1 1 1 9 9 13 6 6 7 3 3 3 16 16 17 4 4 4 19 19 20 7 7 7 22 22 23 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 3 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 99.034 102.6323 102.2098 115.2271 102.0208 116.2009 116.4162 120.0394 120.5177 122.1607 119.2455 118.2462 110.9599 105.0411 109.7743 109.111 113.7612 107.7738 123.4569 121.6493 114.8922 106.5793 111.2751 111.4659 108.8362 109.1881 109.4094 106.698 111.4479 111.3495 108.8287 109.0834 109.3473 111.264 112.0131 108.6289 108.3156 108.152 108.3549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 3 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 7 -84.9194 169.6026 42.3649 69.5054 -172.7214 -57.0949 168.707 -85.6693 42.0457 -86.4964 167.5506 39.9737 -179.2419 62.2402 -60.1929 -179.0688 62.2546 -60.1387 -2.7071 176.8248 -175.8164 3.7155 54.5229 -66.8804 173.4677 -132.3018 106.2949 -13.357 66.5583 -112.9829 -48.7088 131.7499 -169.0753 11.3834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 A 352 A 556 364 1059.4976119458 24 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= 352 RedAO= T EigKep= 2.30D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Berny optimization. local minimum Step number 15 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.00558 0.00791 0.01134 0.01219 0.01641 0.01769 0.02012 0.03200 0.03513 0.04321 0.06582 0.07236 0.07502 0.07762 0.10197 0.10208 0.10712 0.10713 0.11509 0.12344 0.13384 0.13644 0.14510 0.15409 0.15963 0.15985 0.15992 0.16002 0.16007 0.16014 0.16062 0.16130 0.16496 0.18414 0.21408 0.22039 0.22192 0.23312 0.24284 0.24978 0.25908 0.26409 0.26637 0.31765 0.33833 0.34613 0.34689 0.34733 0.34801 0.34844 0.34879 0.34984 0.35106 0.35165 0.35228 0.37159 0.39133 0.40513 0.46608 0.51310 0.52351 0.53391 0.59882 0.81317 0.95548 -1.09695948e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.98096 3.50747 3.02047 3.02825 2.82288 2.75503 2.75381 2.33384 2.53998 2.75220 1.91184 2.87629 2.05928 2.05811 2.05586 2.06294 2.06156 2.05610 2.06360 2.06091 2.06338 2.06756 2.05856 1.73280 1.80776 1.82462 1.99270 1.78520 2.01079 2.01581 2.10574 2.11065 2.12997 2.06803 2.06637 1.95252 1.81628 1.90014 1.89940 1.97746 1.91090 2.15067 2.11845 2.01398 1.84108 1.92368 1.92295 1.92205 1.92352 1.92882 1.84243 1.92710 1.91998 1.91856 1.92582 1.92829 1.93042 1.93549 1.89351 1.89426 1.90247 1.90738 -1.63051 2.78892 0.56972 1.22844 -3.00700 -0.97049 2.90778 -1.48208 0.71910 -1.47088 2.93188 0.73398 -3.11469 1.09416 -1.03900 3.12730 1.05456 -1.07824 -0.11769 3.00994 -3.04866 0.07896 1.03043 -1.07208 3.11623 -2.32159 1.85909 -0.23579 1.43876 -1.68914 -0.55839 2.59689 -2.68847 0.46681 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00002 -0.00001 0.00005 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 0.00003 -0.00009 0.00001 0.00001 -0.00001 0.00004 -0.00005 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00004 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00017 0.00017 0.00018 -0.00006 -0.00001 -0.00001 0.00008 0.00000 0.00005 0.00016 0.00015 0.00014 -0.00000 -0.00001 -0.00001 -0.00010 -0.00010 -0.00010 0.00001 -0.00006 0.00002 -0.00005 0.00007 0.00006 0.00006 0.00007 0.00006 0.00006 -0.00018 -0.00011 -0.00021 -0.00014 -0.00023 -0.00016 -0.00003 -0.00000 0.00001 0.00002 -0.00002 0.00004 0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00004 0.00002 -0.00000 -0.00003 0.00001 -0.00004 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00003 -0.00006 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00008 0.00009 0.00005 -0.00006 -0.00010 -0.00011 -0.00003 -0.00006 -0.00003 -0.00018 -0.00018 -0.00018 -0.00012 -0.00012 -0.00012 -0.00001 0.00006 -0.00003 0.00004 0.00011 0.00012 0.00011 0.00013 0.00014 0.00013 0.00010 0.00003 0.00006 -0.00000 0.00011 0.00005 -0.00004 -0.00001 -0.00002 0.00001 -0.00003 0.00010 0.00006 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00008 -0.00013 0.00003 0.00001 -0.00004 0.00005 -0.00009 -0.00005 0.00001 0.00003 -0.00004 -0.00003 0.00005 -0.00001 0.00004 0.00002 -0.00006 -0.00003 0.00003 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00003 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00017 0.00017 0.00019 0.00002 0.00008 0.00003 0.00002 -0.00009 -0.00006 0.00014 0.00009 0.00011 -0.00019 -0.00018 -0.00019 -0.00022 -0.00022 -0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00018 0.00017 0.00017 0.00020 0.00019 0.00019 -0.00009 -0.00008 -0.00015 -0.00015 -0.00011 -0.00011 3.98091 3.50746 3.02045 3.02825 2.82285 2.75513 2.75387 2.33384 2.53999 2.75221 1.91184 2.87629 2.05928 2.05811 2.05586 2.06293 2.06155 2.05610 2.06359 2.06091 2.06339 2.06756 2.05856 1.73280 1.80784 1.82449 1.99273 1.78521 2.01075 2.01586 2.10565 2.11060 2.12998 2.06806 2.06634 1.95249 1.81633 1.90013 1.89944 1.97747 1.91084 2.15064 2.11849 2.01397 1.84105 1.92366 1.92291 1.92207 1.92355 1.92886 1.84242 1.92709 1.91996 1.91857 1.92582 1.92831 1.93043 1.93549 1.89351 1.89426 1.90245 1.90738 -1.63035 2.78909 0.56991 1.22846 -3.00692 -0.97046 2.90779 -1.48217 0.71904 -1.47075 2.93197 0.73409 -3.11488 1.09398 -1.03919 3.12709 1.05434 -1.07846 -0.11768 3.00994 -3.04867 0.07895 1.03061 -1.07190 3.11640 -2.32139 1.85928 -0.23560 1.43868 -1.68923 -0.55854 2.59675 -2.68858 0.46670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.000823 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.506189e-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 1 1 2 2 2 3 4 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1066 1.8561 1.5984 1.6025 1.4938 1.4579 1.4573 1.235 1.3441 1.4564 1.0117 1.5221 1.0897 1.0891 1.0879 1.0917 1.0909 1.088 1.092 1.0906 1.0919 1.0941 1.0893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 9 9 12 1 1 1 9 9 13 6 6 7 3 3 3 16 16 17 4 4 4 19 19 20 7 7 7 22 22 23 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 3 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 99.2822 103.577 104.5431 114.1734 102.2846 115.2097 115.4976 120.6502 120.9315 122.0382 118.4893 118.3945 111.8714 104.0654 108.87 108.8277 113.2999 109.4866 123.2241 121.3784 115.3925 105.486 110.2189 110.1768 110.1255 110.2093 110.5133 105.5632 110.415 110.0069 109.9254 110.3411 110.4829 110.6049 110.8955 108.4898 108.5329 109.0033 109.2847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 3 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 -93.4216 159.7934 32.6428 70.3842 -172.2885 -55.605 166.6034 -84.9169 41.2013 -84.2755 167.9846 42.0541 -178.4586 62.6908 -59.5305 179.1814 60.4217 -61.7785 -6.743 172.4566 -174.6754 4.5242 59.0395 -61.4255 178.5469 -133.0171 106.5179 -13.5097 82.4351 -96.7807 -31.9932 148.791 -154.038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0236667412 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.5436,-1.6635,-.1705;1.1727,.2824,.1755;.4174,1.1004,-.9636;2.6702,.2552,-.3724;.9872,.7687,1.5621;-2.5176,-1.0379,-1.0125;-2.3706,.3658,.7449;-1.0235,-1.6284,.7636;-2.0454,-.7446,.0755;.3963,2.5345,-.9241;3.7476,-.1585,.4758;-3.2761,1.3508,.2047;-1.3804,-2.6592,.7566;-.8293,-1.3508,1.7987;-1.8957,.5772,1.6077;-.1815,2.86,-1.7852;1.4032,2.9474,-.9991;-.0787,2.9014,-.0146;4.6579,-.0761,-.1128;3.628,-1.1948,.7961;3.831,.483,1.3527;-4.2249,.8993,-.0836;-2.8575,1.8566,-.6678;-3.4746,2.0963,.9698; 0.000000 2.074124 0.000000 2.878251 1.592884 0.000000 2.871317 1.594786 2.477648 0.000000 3.018952 1.481061 2.610375 2.615056 0.000000 3.235941 4.095437 3.631665 5.384652 4.709049 0.000000 3.667259 3.589754 3.351401 5.164312 3.479215 2.253886 0.000000 1.824711 2.969865 3.536376 4.299004 3.228932 2.394890 2.406638 0.000000 2.758240 3.379464 3.247956 4.841135 3.700849 1.221709 1.336705 1.516231 0.000000 4.267641 2.623721 1.434753 3.266479 3.106223 4.610877 3.891605 4.711008 4.208706 0.000000 3.598373 2.629597 3.840195 1.432320 3.108049 6.499306 6.146573 5.000669 5.836324 4.521439 0.000000 4.880254 4.575371 3.881968 6.073808 4.511835 2.786117 1.442857 3.776517 2.433488 4.020164 7.189156 0.000000 2.356426 3.938134 4.508466 5.116196 4.243135 2.655503 3.182980 1.090884 2.138234 5.740722 5.712148 4.469722 0.000000 2.420805 3.051215 3.897827 4.420302 2.801340 3.294025 2.536303 1.089077 2.194480 4.900096 4.911188 3.978186 1.761093 0.000000 3.759387 3.399017 3.498010 4.987168 2.889612 3.140067 1.007281 2.517488 2.029041 3.936291 5.802588 2.114732 3.385853 2.211521 0.000000 4.857482 3.510328 2.032187 4.112536 4.116328 4.609509 4.173067 5.229802 4.464190 1.086891 5.446261 3.976648 6.193524 5.567264 4.434117 0.000000 4.762979 2.921507 2.093874 3.040689 3.388225 5.590627 4.893677 5.471179 5.165098 1.090869 4.161544 5.088627 6.501159 5.593407 4.826639 1.771140 0.000000 4.609775 2.908858 2.095318 3.832329 2.858450 4.739366 3.501269 4.692234 4.143549 1.089736 4.923883 3.560272 5.762763 4.683199 3.366787 1.774100 1.779777 0.000000 4.410274 3.515416 4.482135 2.031795 4.122291 7.295332 7.094432 5.954470 6.739160 5.063035 1.087128 8.067505 6.624893 5.948782 6.807124 5.902306 4.529882 5.595583 0.000000 3.266077 2.931832 4.321152 2.094120 3.378765 6.408081 6.198514 4.671741 5.736653 5.225942 1.091225 7.382142 5.218212 4.571327 5.857501 6.133251 5.032920 5.583539 1.771539 0.000000 4.211273 2.914235 4.171249 2.091771 2.865859 6.943495 6.232493 5.326476 6.137647 4.603242 1.089726 7.251355 6.114550 5.027979 5.733237 5.621136 4.183141 4.796288 1.773131 1.779376 0.000000 5.414281 5.438930 4.729279 6.931106 5.467284 2.744136 2.099858 4.166084 2.734592 4.973500 8.061838 1.089607 4.632549 4.487332 2.896422 4.805053 6.058750 4.604770 8.936235 8.174794 8.193577 0.000000 4.919969 4.408185 3.374115 5.762558 4.575788 2.934627 2.110716 4.190178 2.824530 3.333577 6.999758 1.091907 4.960165 4.525963 2.782022 3.068635 4.410633 3.039768 7.779766 7.315459 7.120832 1.768408 0.000000 5.619850 5.051607 4.458468 6.553579 4.692632 3.829934 2.064964 4.463622 3.303511 4.331615 7.582148 1.086571 5.200599 4.423472 2.281974 4.360946 5.328623 3.626181 8.486981 7.829980 7.491450 1.762261 1.766386 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4545,-1.6774,-.4641;1.1099,.2003,.1247;.337,1.1687,-.8762;2.5943,.2372,-.4572;.9605,.4971,1.568;-2.6188,-.9246,-1.1418;-2.4187,.2294,.7839;-1.0906,-1.7579,.5032;-2.1193,-.7831,-.0359;.3306,2.5846,-.6443;3.6866,-.2937,.3021;-3.3266,1.2839,.4023;-1.4575,-2.7761,.3665;-.8705,-1.6231,1.5612;-1.9224,.32,1.6557;-.2634,3.0265,-1.44;1.3394,2.9973,-.6871;-.1203,2.8291,.3172;4.5841,-.1388,-.2915;3.5643,-1.3628,.4833;3.796,.2238,1.2549;-4.286,.8814,.0785;-2.923,1.8995,-.4042;-3.5006,1.9212,1.2649; 1.1525000 0.5393370 0.4405815 -88.86804 -77.19587 -19.17030 -19.16709 -19.10869 -19.09992 -14.34730 -10.28286 -10.22614 -10.22474 -10.21753 -10.19579 -7.95565 -6.67896 -5.91920 -5.91585 -5.90936 -4.84116 -4.84049 -4.83952 -1.10527 -1.05802 -1.05626 -0.99574 -0.93747 -0.82005 -0.75074 -0.72202 -0.70585 -0.66931 -0.59634 -0.58093 -0.53482 -0.52598 -0.50163 -0.48961 -0.48531 -0.47077 -0.46565 -0.45556 -0.45313 -0.43401 -0.42845 -0.41806 -0.39456 -0.38171 -0.37444 -0.36544 -0.35810 -0.34002 -0.32755 -0.31834 -0.31733 -0.28340 -0.27318 -0.26214 -0.01887 -0.00923 0.00607 0.01561 0.02029 0.02736 0.03198 0.03590 0.04425 0.04679 0.05293 0.05436 0.05994 0.06868 0.07521 0.07705 0.08673 0.08864 0.09138 0.09317 0.10056 0.10423 0.10544 0.11441 0.11910 0.12255 0.12843 0.13110 0.14229 0.14650 0.14881 0.15530 0.16546 0.16764 0.17188 0.17590 0.17742 0.18720 0.19337 0.19732 0.20400 0.20897 0.21785 0.21877 0.22550 0.22635 0.23566 0.24017 0.24639 0.25665 0.26343 0.27329 0.27489 0.28087 0.28518 0.28588 0.29866 0.30232 0.30439 0.31109 0.31299 0.32076 0.32483 0.33197 0.33941 0.34008 0.34441 0.35627 0.36918 0.37293 0.38984 0.39786 0.40669 0.41226 0.42172 0.43602 0.44820 0.46285 0.46365 0.47586 0.48584 0.49529 0.49867 0.51339 0.53343 0.53972 0.55604 0.57130 0.58153 0.59348 0.61309 0.62444 0.63158 0.63755 0.63907 0.65661 0.65933 0.67407 0.68012 0.69215 0.70068 0.70651 0.71057 0.73031 0.73313 0.74585 0.77101 0.78770 0.79418 0.79903 0.84454 0.85443 0.86843 0.89122 0.89691 0.91473 0.93265 0.94323 0.97339 0.99583 1.00611 1.02856 1.03331 1.05213 1.05979 1.06423 1.08244 1.08887 1.09925 1.10353 1.13765 1.14197 1.17389 1.18320 1.18842 1.20439 1.21335 1.22375 1.24411 1.25990 1.27373 1.30596 1.32852 1.33301 1.36770 1.40700 1.42536 1.45406 1.46049 1.47104 1.49834 1.52570 1.54569 1.55294 1.55572 1.57418 1.57725 1.58643 1.59218 1.59370 1.60630 1.62332 1.64402 1.65295 1.66236 1.67452 1.68004 1.68522 1.70102 1.70790 1.72055 1.73548 1.74701 1.76283 1.78406 1.78769 1.80966 1.82246 1.85494 1.88312 1.89781 1.93962 1.94279 1.95297 1.98584 2.02810 2.03805 2.05444 2.08008 2.10775 2.12582 2.14478 2.16013 2.17554 2.18936 2.19700 2.23130 2.30632 2.35590 2.42604 2.43910 2.44895 2.47758 2.48151 2.48816 2.49007 2.50051 2.51395 2.53707 2.53997 2.55143 2.58187 2.58390 2.60132 2.61700 2.62093 2.65140 2.68720 2.72753 2.78041 2.79378 2.81845 2.82939 2.85187 2.85916 2.86550 2.86893 2.87929 2.90206 2.93757 2.95938 2.96330 2.97041 3.00533 3.02725 3.02909 3.06870 3.08018 3.11106 3.11842 3.12886 3.17965 3.26129 3.27980 3.35944 3.40360 3.44041 3.58175 3.59475 3.63836 3.77420 3.77794 3.78284 3.79082 3.80951 3.81676 3.82999 3.91183 3.97870 4.00363 4.02466 4.14497 4.85598 4.96735 4.98626 5.02201 5.03648 5.05495 5.09351 5.13318 5.15249 5.23649 5.25203 5.47489 5.50984 5.78107 7.27833 7.94876 13.95726 14.00544 14.07232 17.33456 17.44822 17.47121 23.84165 23.89144 23.91348 23.92922 23.94729 35.60481 49.88059 49.89477 49.91856 50.03110 163.39009 189.13775 1-A. 1.7915 2.6293 3.8487 4.9935 -76.7252 -74.3573 -96.1259 -7.4688 -12.0465 -6.8710 5.6775 8.0455 -13.7231 -7.4688 -12.0465 -6.8710 69.8133 25.4753 3.4710 -6.4614 19.5410 36.8003 -0.5811 6.3313 0.8875 4.7697 -1948.5046 -856.4082 -395.9329 -99.0797 -50.6026 24.9909 -29.2974 -39.0422 -16.0230 -507.5597 -457.5934 -220.2355 -14.6948 -18.6056 -20.8676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4873,-1.6627,-.3548;1.1128,.3011,.081;.4373,1.1751,-1.0742;2.6613,.3308,-.3304;.8091,.7448,1.4746;-2.8979,-1.2519,-.7185;-2.2395,.3595,.7377;-1.0264,-1.7395,.7166;-2.1464,-.8596,.1796;.3852,2.6286,-.9724;3.6906,-.1296,.5928;-3.1492,1.3757,.2268;-1.3394,-2.7817,.6586;-.7451,-1.5011,1.7414;-1.5367,.6374,1.4103;-.1427,2.9634,-1.8628;1.3954,3.0421,-.957;-.1625,2.9236,-.0763;4.6326,-.0147,.0607;3.5323,-1.1799,.8468;3.6863,.4855,1.4934;-4.1803,1.0175,.2548;-2.9003,1.6387,-.8056;-3.0645,2.2621,.8543; 0.000000 2.106632 0.000000 2.928064 1.598363 0.000000 2.949787 1.602479 2.492519 0.000000 3.040832 1.493805 2.611545 2.619222 0.000000 3.429345 4.374602 4.140163 5.793176 4.747469 0.000000 3.566317 3.416581 3.333735 5.015980 3.159964 2.269563 0.000000 1.856075 3.023952 3.720796 4.356772 3.180438 2.408217 2.424428 0.000000 2.804733 3.461123 3.519614 4.979062 3.603599 1.235014 1.344098 1.522069 0.000000 4.336703 2.656341 1.457901 3.297401 3.117132 5.089366 3.868122 4.891320 4.461334 0.000000 3.675527 2.663119 3.881403 1.457256 3.137684 6.810800 5.951975 4.985639 5.896878 4.580735 0.000000 4.774314 4.397814 3.820438 5.929959 4.197966 2.803784 1.456403 3.801339 2.450431 3.936973 7.012983 0.000000 2.369730 3.981262 4.670700 5.164400 4.209245 2.581705 3.268579 1.089724 2.138867 5.908029 5.686637 4.554704 0.000000 2.436951 3.075173 4.060527 4.387644 2.744192 3.278352 2.588955 1.089104 2.194134 5.069168 4.782748 4.043476 1.779174 0.000000 3.535881 2.983303 3.218499 4.554912 2.349084 3.155029 1.011704 2.528023 2.031603 3.651857 5.346059 2.132141 3.506243 2.304195 0.000000 4.906281 3.527366 2.038629 4.140254 4.119056 5.164235 4.235481 5.436047 4.775066 1.087915 5.503726 3.990734 6.387057 5.769265 4.250501 0.000000 4.829378 2.944538 2.101735 3.057241 3.396199 6.076860 4.825008 5.615096 5.390673 1.091659 4.210684 4.983095 6.633647 5.701178 4.470319 1.786772 0.000000 4.640505 2.920389 2.100657 3.842041 2.845446 5.032924 3.398711 4.808249 4.279517 1.090929 4.961440 3.377622 5.871562 4.818868 3.053746 1.787085 1.793461 0.000000 4.480252 3.533975 4.506055 2.039175 4.146722 7.671167 6.915528 5.952273 6.832458 5.108296 1.088039 7.906770 6.608960 5.826947 6.348740 5.947498 4.567224 5.625407 0.000000 3.308965 2.938292 4.337666 2.103865 3.393297 6.618372 5.974577 4.594783 5.726678 5.264773 1.092008 7.180351 5.131724 4.381707 5.414273 6.165549 5.064099 5.598385 1.784978 0.000000 4.273704 2.941347 4.198095 2.097726 2.888920 7.159793 5.975109 5.269108 6.128224 4.644341 1.090586 7.008570 6.052175 4.862621 5.225813 5.662589 4.217643 4.818811 1.788338 1.793137 0.000000 5.416720 5.344175 4.807588 6.900823 5.143534 2.782416 2.105379 4.214338 2.768745 4.994507 7.961144 1.091894 4.760982 4.511523 2.910048 4.957040 6.054349 4.459325 8.875228 8.041291 7.981199 0.000000 4.751635 4.322057 3.380291 5.733061 4.444991 2.891961 2.110648 4.152152 2.789398 3.435399 6.965749 1.094104 4.911184 4.581540 2.787923 3.236722 4.521617 3.111022 7.760706 7.214754 7.070910 1.774466 0.000000 5.429698 4.679086 4.142872 6.157831 4.206168 3.853580 2.077032 4.492830 3.323203 3.920687 7.170758 1.089341 5.334245 4.508746 2.298556 4.051073 4.876427 3.118549 8.065933 7.440789 7.009842 1.775815 1.780723 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3338,-1.6771,-.6112;1.1056,.1638,.0623;.4877,1.2261,-.9596;2.649,.1346,-.3681;.8459,.4444,1.5063;-3.0145,-.9798,-.8617;-2.2283,.3784,.7778;-1.1733,-1.7822,.467;-2.2294,-.762,.0664;.5435,2.6541,-.6714;3.6484,-.5142,.4709;-3.0644,1.515,.417;-1.5627,-2.7829,.2811;-.8675,-1.6992,1.509;-1.5018,.5156,1.4685;.035,3.1383,-1.5024;1.5815,2.9883,-.6201;.0258,2.8697,.2644;4.5923,-.3997,-.058;3.4151,-1.5743,.5906;3.6962,-.0218,1.4428;-4.1189,1.2314,.4162;-2.8046,1.8905,-.5773;-2.91,2.3045,1.1515; 1.1071907 0.5408511 0.4314169 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= 363 363 363 363 363 MxSgAt= 24 MxSgA2= 24. 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= 352 RedAO= T EigKep= 2.71D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 363 363 363 363 363 MxSgAt= 24 MxSgA2= 24. 1 7.04823402e-01 1.03443093e+00 1.51419884e+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 16 15 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004668944 -0.010673007 -0.003466482 -0.001115318 -0.004704875 -0.007671878 -0.001835652 -0.002772629 -0.001124698 0.000144638 0.004942361 -0.004941805 -0.000832210 0.005798947 0.009705262 -0.008083773 -0.004358852 -0.015634967 -0.000038579 0.002489271 0.003796225 -0.003720303 -0.003848057 0.005179518 0.005309130 -0.000849640 0.011426272 -0.001203267 0.013330367 -0.001671237 0.012216058 -0.003629740 0.007020986 -0.005136105 0.006779915 -0.001349788 -0.000471577 -0.000161160 -0.001637329 0.000263349 0.001124283 0.000258494 0.001831636 0.000064041 0.001935288 -0.001072308 -0.000937669 -0.001401089 0.002055066 -0.001003965 -0.000016527 -0.001112868 -0.001412400 0.001985787 0.000359008 0.000455780 -0.001890896 -0.001569175 -0.001403180 -0.000347125 -0.001408879 0.001780893 0.000615127 -0.000850022 -0.001951499 -0.000795636 0.001657492 -0.000623852 -0.001826238 -0.000055284 0.001564668 0.001852736 0.015634967 0.004581339 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1293.29439882561 -1293.29440033776 -0.000001512152 -1293.29440034487 -0.000000007113 -1293.29440035819 -0.000000013315 -1293.29440035949 -0.000000001301 -1293.29440035955 -0.000000000059 -1293.29440035964 -0.000000000086 -1293.29440036 7 1.290036477439e+03 -5.159806352788e+03 1.525000042719e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246454940 LenY= 4246322003 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) PT28163.600S 2024-05-16T19:41:36.000 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 S P O O O O N C C C C C H H H H H H H H H H H H -0.033268 0.325999 -0.158650 -0.194205 -0.392089 -0.447063 -0.199542 -0.367289 -0.039466 -0.384708 -0.277894 -0.292458 0.256138 0.253116 0.321810 0.188609 0.187974 0.184358 0.185452 0.183850 0.188740 0.171312 0.174398 0.164877 -0.00000 -88.87334 -77.20051 -19.17118 -19.16769 -19.10979 -19.10194 -14.34683 -10.28601 -10.22946 -10.22847 -10.22112 -10.19779 -7.95982 -6.68246 -5.92348 -5.92014 -5.91356 -4.84465 -4.84405 -4.84316 -1.09864 -1.05099 -1.04995 -0.99224 -0.93286 -0.81392 -0.74799 -0.71971 -0.70627 -0.67068 -0.59370 -0.57912 -0.53086 -0.52218 -0.49972 -0.48702 -0.48395 -0.46592 -0.46421 -0.45379 -0.45224 -0.43476 -0.42467 -0.41687 -0.39736 -0.38545 -0.37592 -0.36580 -0.35707 -0.34184 -0.32936 -0.31840 -0.31659 -0.28695 -0.27193 -0.26263 -0.02931 -0.01300 0.00424 0.01390 0.01690 0.02615 0.03387 0.03441 0.04313 0.04809 0.05114 0.05320 0.05789 0.06527 0.07487 0.07546 0.08236 0.08786 0.09029 0.09365 0.09933 0.10296 0.10479 0.11323 0.11638 0.12268 0.12568 0.13141 0.14161 0.14648 0.14820 0.15240 0.16367 0.16603 0.16929 0.17345 0.17610 0.18392 0.18866 0.19012 0.20687 0.20833 0.21432 0.21449 0.22462 0.22631 0.23694 0.24041 0.25161 0.25872 0.26700 0.26797 0.27341 0.27665 0.27992 0.28400 0.29163 0.30126 0.30456 0.31008 0.31349 0.31921 0.32011 0.32801 0.33345 0.33975 0.34430 0.35873 0.36397 0.37380 0.38059 0.40044 0.40756 0.41612 0.42545 0.43211 0.44071 0.45270 0.45991 0.46428 0.47533 0.49776 0.50701 0.51622 0.53911 0.54255 0.54536 0.56975 0.59054 0.60355 0.60557 0.61335 0.62548 0.63152 0.64041 0.64952 0.65240 0.66464 0.67744 0.69134 0.69407 0.69897 0.70871 0.72232 0.73464 0.73861 0.76008 0.78254 0.79311 0.79965 0.84825 0.84868 0.86909 0.88970 0.90311 0.90939 0.92510 0.92604 0.97425 0.98995 1.00388 1.01966 1.03285 1.04411 1.04749 1.05792 1.07038 1.09252 1.09829 1.11035 1.13959 1.14769 1.17060 1.18679 1.19382 1.19443 1.20409 1.22531 1.23887 1.24729 1.27716 1.29375 1.32270 1.34284 1.36575 1.40205 1.41280 1.44555 1.44996 1.47367 1.50630 1.53166 1.53700 1.54312 1.55744 1.56165 1.56462 1.57867 1.59118 1.59934 1.60876 1.61744 1.62721 1.64188 1.66437 1.66993 1.67784 1.68254 1.70282 1.70426 1.72082 1.73154 1.75287 1.75712 1.76589 1.77919 1.80974 1.83922 1.86061 1.87910 1.89564 1.90730 1.92193 1.94170 1.96982 2.00362 2.01925 2.04956 2.07778 2.10038 2.12237 2.14108 2.15208 2.16415 2.18063 2.19015 2.24417 2.28880 2.35324 2.42589 2.43772 2.44310 2.47971 2.48372 2.48688 2.49446 2.50188 2.51843 2.53701 2.53754 2.55269 2.57169 2.58678 2.60489 2.61106 2.62545 2.63900 2.68296 2.72429 2.76191 2.77613 2.80862 2.82360 2.84094 2.85344 2.85586 2.86827 2.88305 2.89261 2.92167 2.94175 2.94412 2.95781 2.98627 3.00786 3.02097 3.05851 3.06868 3.08802 3.09651 3.10896 3.18561 3.22572 3.23962 3.33920 3.37403 3.42500 3.56361 3.57011 3.62987 3.76603 3.77753 3.78608 3.79234 3.80469 3.81149 3.82049 3.89752 3.96967 3.99002 4.00106 4.13156 4.84078 4.94253 4.98378 5.01942 5.03352 5.05720 5.08533 5.11384 5.15481 5.22570 5.23984 5.43677 5.46826 5.76263 7.26813 7.93330 13.96184 13.98785 14.05992 17.32441 17.44455 17.46072 23.82841 23.86322 23.90025 23.91844 23.93568 35.59261 49.87884 49.89113 49.91861 50.01065 163.37623 189.12033 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 S P O O O O N C C C C C H H H H H H H H H H H H 0.009736 0.312672 -0.153510 -0.182521 -0.449778 -0.474304 -0.206202 -0.429609 0.028340 -0.377864 -0.272287 -0.307376 0.254928 0.265288 0.325366 0.190846 0.191570 0.186668 0.190083 0.189164 0.192295 0.172520 0.176090 0.167883 -0.00000 1.52320047e+00 1.17188771e+00 1.27596959e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8716 2.9786 3.2432 5.8634 -84.7945 -72.7186 -94.9621 -9.3945 -8.8229 -6.3059 -0.6361 11.4398 -10.8037 -9.3945 -8.8229 -6.3059 105.0953 30.6623 -0.7845 -2.0580 22.1717 39.4869 2.4134 5.3762 1.4738 4.2105 -2073.1498 -905.8940 -387.4101 -138.3408 -45.6040 23.9065 -30.0271 -17.6844 -14.6041 -515.7773 -452.2250 -223.8544 -24.5629 -19.8103 -15.7427 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1293.2944004 8.562E-9 1.043E-5 0.7861495,5.8528286,-6.6389781,-8.184445,-5.0466357,-7.0995946 C01 [X(C5H12N1O4P1S1)] 1.4129099 1.4349022 1.1253001 0.000013411 0.000012204 -0.000004436 -0.000017878 -0.000005644 0.000027820 0.000000946 -0.000012872 0.000000631 0.000002565 0.000007613 -0.000003704 -0.000002065 -0.000005159 -0.000015177 0.000001774 0.000006055 -0.000016558 -0.000000904 0.000003003 -0.000005638 0.000007695 -0.000000024 -0.000015441 0.000003243 -0.000013948 -0.000029162 0.000001665 0.000036408 0.000019771 0.000004985 -0.000005276 0.000020701 0.000004163 -0.000007669 -0.000004280 -0.000000821 -0.000005234 -0.000009833 -0.000002371 -0.000013860 -0.000007993 -0.000009331 -0.000004334 -0.000004354 0.000006183 0.000006994 0.000008183 0.000003110 0.000004014 0.000016163 -0.000003080 -0.000003247 0.000010381 0.000002102 0.000004845 0.000014569 -0.000002062 -0.000000384 0.000006368 -0.000004919 0.000001130 0.000014009 -0.000005035 -0.000002915 -0.000011530 0.000001419 0.000000442 -0.000007732 -0.000004793 -0.000002143 -0.000002759 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4873,-1.6627,-.3548;1.1128,.3011,.081;.4373,1.1751,-1.0742;2.6613,.3308,-.3304;.8091,.7448,1.4746;-2.8979,-1.2519,-.7185;-2.2395,.3595,.7377;-1.0264,-1.7395,.7166;-2.1464,-.8596,.1796;.3852,2.6286,-.9724;3.6906,-.1296,.5928;-3.1492,1.3757,.2268;-1.3394,-2.7817,.6586;-.7451,-1.5011,1.7414;-1.5367,.6374,1.4103;-.1427,2.9634,-1.8628;1.3954,3.0421,-.957;-.1625,2.9236,-.0763;4.6326,-.0147,.0607;3.5323,-1.1799,.8468;3.6863,.4855,1.4934;-4.1803,1.0175,.2548;-2.9003,1.6387,-.8056;-3.0645,2.2621,.8543; Gaussian 16 GINC-HAMILTON20 APULGAR Optimization Omethoate CONF25 octanol EM64L-G16RevC.01 66 C1[X(C5H12NO4PS)] 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4873,-1.6627,-.3548;1.1128,.3011,.081;.4373,1.1751,-1.0742;2.6613,.3308,-.3304;.8091,.7448,1.4746;-2.8979,-1.2519,-.7185;-2.2395,.3595,.7377;-1.0264,-1.7395,.7166;-2.1464,-.8596,.1796;.3852,2.6286,-.9724;3.6906,-.1296,.5928;-3.1492,1.3757,.2268;-1.3394,-2.7817,.6586;-.7451,-1.5011,1.7414;-1.5367,.6374,1.4103;-.1427,2.9634,-1.8628;1.3954,3.0421,-.957;-.1625,2.9236,-.0763;4.6326,-.0147,.0607;3.5323,-1.1799,.8468;3.6863,.4855,1.4934;-4.1803,1.0175,.2548;-2.9003,1.6387,-.8056;-3.0645,2.2621,.8543; Optimization Omethoate CONF25 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 32 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/octanol/CONF25/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 1 1 2 2 2 3 4 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1066 1.8561 1.5984 1.6025 1.4938 1.4579 1.4573 1.235 1.3441 1.4564 1.0117 1.5221 1.0897 1.0891 1.0879 1.0917 1.0909 1.088 1.092 1.0906 1.0919 1.0941 1.0893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 1 3 3 4 2 2 9 9 12 1 1 1 9 9 13 6 6 7 3 3 3 16 16 17 4 4 4 19 19 20 7 7 7 22 22 23 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 3 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 99.2822 103.577 104.5431 114.1734 102.2846 115.2097 115.4976 120.6502 120.9315 122.0382 118.4893 118.3945 111.8714 104.0654 108.87 108.8277 113.2999 109.4866 123.2241 121.3784 115.3925 105.486 110.2189 110.1768 110.1255 110.2093 110.5133 105.5632 110.415 110.0069 109.9254 110.3411 110.4829 110.6049 110.8955 108.4898 108.5329 109.0033 109.2847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 3 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 7 -93.4216 159.7934 32.6428 70.3842 -172.2885 -55.605 166.6034 -84.9169 41.2013 -84.2755 167.9846 42.0541 -178.4586 62.6908 -59.5305 179.1814 60.4217 -61.7785 -6.743 172.4566 -174.6754 4.5242 59.0395 -61.4255 178.5469 -133.0171 106.5179 -13.5097 82.4351 -96.7807 -31.9932 148.791 -154.038 26.7462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00090 0.00125 0.00193 0.00415 0.00506 0.00523 0.00728 0.00894 0.01992 0.03210 0.04320 0.04992 0.05960 0.06041 0.06881 0.08324 0.08363 0.08377 0.08393 0.09071 0.10512 0.10967 0.11700 0.12234 0.12313 0.12453 0.12989 0.13324 0.13656 0.14218 0.14653 0.16630 0.17094 0.17486 0.17671 0.18509 0.18735 0.18765 0.18853 0.19312 0.19689 0.19771 0.22158 0.23482 0.30533 0.31731 0.32506 0.33040 0.33599 0.33771 0.33802 0.34315 0.34339 0.34376 0.34626 0.34700 0.35249 0.35402 0.36273 0.36900 0.38022 0.45451 0.47899 0.54852 0.56987 0.74805 Angle between quadratic step and forces= 79.17 degrees. 1 2 0.00095596 0.00000066 0.00000063 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.98096 3.50747 3.02047 3.02825 2.82288 2.75503 2.75381 2.33384 2.53998 2.75220 1.91184 2.87629 2.05928 2.05811 2.05586 2.06294 2.06156 2.05610 2.06360 2.06091 2.06338 2.06756 2.05856 1.73280 1.80776 1.82462 1.99270 1.78520 2.01079 2.01581 2.10574 2.11065 2.12997 2.06803 2.06637 1.95252 1.81628 1.90014 1.89940 1.97746 1.91090 2.15067 2.11845 2.01398 1.84108 1.92368 1.92295 1.92205 1.92352 1.92882 1.84243 1.92710 1.91998 1.91856 1.92582 1.92829 1.93042 1.93549 1.89351 1.89426 1.90247 1.90738 -1.63051 2.78892 0.56972 1.22844 -3.00700 -0.97049 2.90778 -1.48208 0.71910 -1.47088 2.93188 0.73398 -3.11469 1.09416 -1.03900 3.12730 1.05456 -1.07824 -0.11769 3.00994 -3.04866 0.07896 1.03043 -1.07208 3.11623 -2.32159 1.85909 -0.23579 1.43876 -1.68914 -0.55839 2.59689 -2.68847 0.46681 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00002 0.00002 0.00005 -0.00004 0.00012 0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00000 0.00013 -0.00019 0.00007 -0.00001 -0.00006 0.00005 -0.00015 -0.00009 -0.00000 0.00008 0.00002 -0.00002 0.00008 0.00000 0.00001 0.00003 -0.00010 -0.00005 0.00005 -0.00000 -0.00004 -0.00001 -0.00006 0.00001 0.00005 0.00004 -0.00000 0.00005 -0.00006 -0.00002 0.00001 0.00002 0.00008 -0.00004 0.00000 -0.00002 -0.00004 0.00001 0.00023 0.00025 0.00029 0.00002 0.00007 -0.00000 -0.00042 -0.00059 -0.00057 0.00007 -0.00001 0.00005 -0.00069 -0.00067 -0.00068 -0.00162 -0.00162 -0.00164 0.00019 0.00018 -0.00033 -0.00034 0.00135 0.00135 0.00136 0.00188 0.00188 0.00189 -0.00006 -0.00005 -0.00015 -0.00014 -0.00005 -0.00004 -0.00008 -0.00002 0.00002 0.00005 -0.00004 0.00012 0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00000 0.00013 -0.00019 0.00007 -0.00001 -0.00006 0.00005 -0.00015 -0.00009 -0.00000 0.00008 0.00002 -0.00002 0.00008 0.00000 0.00001 0.00003 -0.00010 -0.00005 0.00005 -0.00000 -0.00004 -0.00001 -0.00006 0.00001 0.00005 0.00004 -0.00000 0.00005 -0.00006 -0.00002 0.00001 0.00002 0.00008 -0.00004 0.00000 -0.00002 -0.00004 0.00001 0.00023 0.00025 0.00029 0.00002 0.00007 -0.00000 -0.00042 -0.00059 -0.00057 0.00007 -0.00001 0.00005 -0.00069 -0.00067 -0.00068 -0.00162 -0.00162 -0.00164 0.00019 0.00018 -0.00033 -0.00034 0.00135 0.00135 0.00136 0.00188 0.00188 0.00189 -0.00006 -0.00005 -0.00015 -0.00014 -0.00005 -0.00004 3.98088 3.50745 3.02049 3.02830 2.82284 2.75516 2.75387 2.33383 2.53999 2.75220 1.91183 2.87631 2.05929 2.05812 2.05586 2.06294 2.06154 2.05610 2.06360 2.06091 2.06341 2.06755 2.05856 1.73280 1.80789 1.82443 1.99277 1.78520 2.01072 2.01586 2.10559 2.11057 2.12997 2.06810 2.06640 1.95250 1.81636 1.90014 1.89941 1.97748 1.91080 2.15062 2.11850 2.01398 1.84104 1.92367 1.92289 1.92206 1.92357 1.92886 1.84242 1.92716 1.91992 1.91854 1.92582 1.92831 1.93050 1.93546 1.89351 1.89424 1.90243 1.90738 -1.63029 2.78917 0.57001 1.22845 -3.00694 -0.97049 2.90736 -1.48267 0.71853 -1.47081 2.93188 0.73403 -3.11538 1.09349 -1.03969 3.12569 1.05294 -1.07988 -0.11750 3.01012 -3.04899 0.07862 1.03179 -1.07073 3.11759 -2.31970 1.86096 -0.23390 1.43870 -1.68919 -0.55854 2.59675 -2.68852 0.46677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.003649 0.000956 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.646690e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 364 A 352 A 352 556 364 56 56 1051.4946300049 24 24 24 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 -0.0242996800 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.106632 0.000000 2.928064 1.598363 0.000000 2.949787 1.602479 2.492519 0.000000 3.040832 1.493805 2.611545 2.619222 0.000000 3.429345 4.374602 4.140163 5.793176 4.747469 0.000000 3.566317 3.416581 3.333735 5.015980 3.159964 2.269563 0.000000 1.856075 3.023952 3.720796 4.356772 3.180438 2.408217 2.424428 0.000000 2.804733 3.461123 3.519614 4.979062 3.603599 1.235014 1.344098 1.522069 0.000000 4.336703 2.656341 1.457901 3.297401 3.117132 5.089366 3.868122 4.891320 4.461334 0.000000 3.675527 2.663119 3.881403 1.457256 3.137684 6.810800 5.951975 4.985639 5.896878 4.580735 0.000000 4.774314 4.397814 3.820438 5.929959 4.197966 2.803784 1.456403 3.801339 2.450431 3.936973 7.012983 0.000000 2.369730 3.981262 4.670700 5.164400 4.209245 2.581705 3.268579 1.089724 2.138867 5.908029 5.686637 4.554704 0.000000 2.436951 3.075173 4.060527 4.387644 2.744192 3.278352 2.588955 1.089104 2.194134 5.069168 4.782748 4.043476 1.779174 0.000000 3.535881 2.983303 3.218499 4.554912 2.349084 3.155029 1.011704 2.528023 2.031603 3.651857 5.346059 2.132141 3.506243 2.304195 0.000000 4.906281 3.527366 2.038629 4.140254 4.119056 5.164235 4.235481 5.436047 4.775066 1.087915 5.503726 3.990734 6.387057 5.769265 4.250501 0.000000 4.829378 2.944538 2.101735 3.057241 3.396199 6.076860 4.825008 5.615096 5.390673 1.091659 4.210684 4.983095 6.633647 5.701178 4.470319 1.786772 0.000000 4.640505 2.920389 2.100657 3.842041 2.845446 5.032924 3.398711 4.808249 4.279517 1.090929 4.961440 3.377622 5.871562 4.818868 3.053746 1.787085 1.793461 0.000000 4.480252 3.533975 4.506055 2.039175 4.146722 7.671167 6.915528 5.952273 6.832458 5.108296 1.088039 7.906770 6.608960 5.826947 6.348740 5.947498 4.567224 5.625407 0.000000 3.308965 2.938292 4.337666 2.103865 3.393297 6.618372 5.974577 4.594783 5.726678 5.264773 1.092008 7.180351 5.131724 4.381707 5.414273 6.165549 5.064099 5.598385 1.784978 0.000000 4.273704 2.941347 4.198095 2.097726 2.888920 7.159793 5.975109 5.269108 6.128224 4.644341 1.090586 7.008570 6.052175 4.862621 5.225813 5.662589 4.217643 4.818811 1.788338 1.793137 0.000000 5.416720 5.344175 4.807588 6.900823 5.143534 2.782416 2.105379 4.214338 2.768745 4.994507 7.961144 1.091894 4.760982 4.511523 2.910048 4.957040 6.054349 4.459325 8.875228 8.041291 7.981199 0.000000 4.751635 4.322057 3.380291 5.733061 4.444991 2.891961 2.110648 4.152152 2.789398 3.435399 6.965749 1.094104 4.911184 4.581540 2.787923 3.236722 4.521617 3.111022 7.760706 7.214754 7.070910 1.774466 0.000000 5.429698 4.679086 4.142872 6.157831 4.206168 3.853580 2.077032 4.492830 3.323203 3.920687 7.170758 1.089341 5.334245 4.508746 2.298556 4.051073 4.876427 3.118549 8.065933 7.440789 7.009842 1.775815 1.780723 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3338,-1.6771,-.6112;1.1056,.1638,.0623;.4877,1.2261,-.9596;2.649,.1346,-.3681;.8459,.4444,1.5063;-3.0145,-.9798,-.8617;-2.2283,.3784,.7778;-1.1733,-1.7822,.467;-2.2294,-.762,.0664;.5435,2.6541,-.6714;3.6484,-.5142,.4709;-3.0644,1.515,.417;-1.5627,-2.7829,.2811;-.8675,-1.6992,1.509;-1.5018,.5156,1.4685;.035,3.1383,-1.5024;1.5815,2.9883,-.6201;.0258,2.8697,.2644;4.5923,-.3997,-.058;3.4151,-1.5743,.5906;3.6962,-.0218,1.4428;-4.1189,1.2314,.4162;-2.8046,1.8905,-.5773;-2.91,2.3045,1.1515; 1.1071907 0.5408511 0.4314169 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= 352 RedAO= T EigKep= 2.71D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 363 363 363 363 363 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.29440035965 -1293.29440036 1 1.290036480591e+03 -5.159806362605e+03 1.525000049384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246454940 LenY= 4246322003 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7419 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1957706771. 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= 62128 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.21D-14 1.33D-09 XBig12= 9.87D+01 2.84D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.21D-14 1.33D-09 XBig12= 1.70D+01 6.13D-01. 72 vectors produced by pass 2 Test12= 2.21D-14 1.33D-09 XBig12= 1.45D-01 4.35D-02. 72 vectors produced by pass 3 Test12= 2.21D-14 1.33D-09 XBig12= 6.79D-04 2.89D-03. 72 vectors produced by pass 4 Test12= 2.21D-14 1.33D-09 XBig12= 2.45D-06 1.57D-04. 60 vectors produced by pass 5 Test12= 2.21D-14 1.33D-09 XBig12= 4.34D-09 6.52D-06. 18 vectors produced by pass 6 Test12= 2.21D-14 1.33D-09 XBig12= 5.76D-12 2.84D-07. 3 vectors produced by pass 7 Test12= 2.21D-14 1.33D-09 XBig12= 8.37D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 441 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.142 1.726 167.655 4.648 9.697 141.821 173.554 6.079 178.598 4.382 16.603 168.792 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11073S 2024-05-16T19:49:44.000 -88.87334 -77.20051 -19.17118 -19.16769 -19.10979 -19.10194 -14.34683 -10.28601 -10.22947 -10.22847 -10.22112 -10.19779 -7.95982 -6.68246 -5.92348 -5.92014 -5.91356 -4.84465 -4.84405 -4.84316 -1.09864 -1.05099 -1.04995 -0.99224 -0.93286 -0.81392 -0.74799 -0.71971 -0.70627 -0.67068 -0.59370 -0.57912 -0.53086 -0.52218 -0.49972 -0.48702 -0.48395 -0.46592 -0.46421 -0.45379 -0.45224 -0.43476 -0.42467 -0.41687 -0.39736 -0.38545 -0.37592 -0.36580 -0.35707 -0.34184 -0.32936 -0.31840 -0.31659 -0.28695 -0.27193 -0.26263 -0.02931 -0.01300 0.00424 0.01390 0.01690 0.02615 0.03387 0.03441 0.04313 0.04809 0.05114 0.05320 0.05789 0.06527 0.07487 0.07546 0.08236 0.08786 0.09029 0.09365 0.09933 0.10296 0.10479 0.11323 0.11638 0.12268 0.12568 0.13141 0.14161 0.14648 0.14820 0.15240 0.16367 0.16603 0.16929 0.17345 0.17610 0.18392 0.18866 0.19012 0.20687 0.20833 0.21432 0.21449 0.22462 0.22631 0.23694 0.24041 0.25161 0.25872 0.26700 0.26797 0.27341 0.27665 0.27992 0.28400 0.29163 0.30126 0.30456 0.31008 0.31349 0.31921 0.32011 0.32801 0.33345 0.33975 0.34430 0.35873 0.36397 0.37380 0.38059 0.40044 0.40756 0.41612 0.42545 0.43211 0.44071 0.45270 0.45991 0.46428 0.47533 0.49776 0.50701 0.51622 0.53911 0.54255 0.54536 0.56975 0.59054 0.60355 0.60557 0.61335 0.62548 0.63152 0.64041 0.64952 0.65240 0.66464 0.67744 0.69134 0.69407 0.69897 0.70871 0.72232 0.73464 0.73861 0.76008 0.78254 0.79311 0.79965 0.84825 0.84868 0.86909 0.88970 0.90311 0.90939 0.92510 0.92604 0.97425 0.98995 1.00388 1.01966 1.03285 1.04411 1.04749 1.05792 1.07038 1.09252 1.09829 1.11035 1.13959 1.14769 1.17060 1.18679 1.19382 1.19443 1.20409 1.22531 1.23887 1.24729 1.27716 1.29375 1.32270 1.34284 1.36575 1.40205 1.41280 1.44555 1.44996 1.47367 1.50630 1.53166 1.53700 1.54312 1.55744 1.56165 1.56462 1.57867 1.59118 1.59934 1.60876 1.61744 1.62721 1.64188 1.66437 1.66993 1.67784 1.68254 1.70282 1.70426 1.72082 1.73154 1.75287 1.75712 1.76589 1.77919 1.80974 1.83922 1.86061 1.87910 1.89564 1.90730 1.92193 1.94170 1.96982 2.00362 2.01925 2.04956 2.07778 2.10038 2.12237 2.14108 2.15208 2.16415 2.18063 2.19015 2.24417 2.28880 2.35324 2.42589 2.43772 2.44310 2.47971 2.48372 2.48688 2.49446 2.50188 2.51843 2.53701 2.53754 2.55269 2.57169 2.58678 2.60489 2.61106 2.62545 2.63900 2.68296 2.72429 2.76191 2.77613 2.80862 2.82360 2.84094 2.85344 2.85586 2.86827 2.88305 2.89261 2.92167 2.94175 2.94412 2.95781 2.98627 3.00786 3.02097 3.05851 3.06868 3.08802 3.09651 3.10896 3.18561 3.22572 3.23962 3.33920 3.37403 3.42500 3.56361 3.57011 3.62987 3.76603 3.77753 3.78608 3.79234 3.80469 3.81149 3.82049 3.89752 3.96967 3.99002 4.00106 4.13156 4.84078 4.94253 4.98378 5.01942 5.03352 5.05720 5.08533 5.11384 5.15481 5.22570 5.23984 5.43677 5.46826 5.76263 7.26813 7.93330 13.96184 13.98785 14.05992 17.32441 17.44455 17.46072 23.82841 23.86322 23.90025 23.91844 23.93568 35.59261 49.87884 49.89113 49.91861 50.01065 163.37623 189.12033 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 S P O O O O N C C C C C H H H H H H H H H H H H 0.009735 0.312673 -0.153510 -0.182521 -0.449778 -0.474304 -0.206202 -0.429609 0.028340 -0.377864 -0.272287 -0.307376 0.254928 0.265288 0.325366 0.190846 0.191570 0.186668 0.190083 0.189164 0.192295 0.172520 0.176090 0.167883 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S P O O O O N C C C C C 0.009735 0.312673 -0.153510 -0.182521 -0.449778 -0.474304 0.119165 0.090607 0.028340 0.191220 0.299255 0.209118 -0.00000 1.52320068e+00 1.17188897e+00 1.27597000e+00 1.70142308e+02 1.72643674e+00 1.67655162e+02 4.64842140e+00 9.69689428e+00 1.41821012e+02 -17.7862 -0.0025 -0.0017 -0.0007 8.0269 14.4142 40.7041 51.4576 71.1195 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.3463 51.3245 71.0423 80.7582 82.8928 97.5820 115.0143 127.0849 138.7022 158.8417 175.8199 189.9338 243.5406 270.5278 279.8605 300.6745 371.2397 393.2929 439.6135 460.1881 540.7537 573.1509 613.9718 684.0397 744.6359 792.6262 797.2033 887.3475 922.5466 996.9970 1028.6029 1071.8803 1147.7020 1165.1385 1168.1773 1168.9818 1182.1671 1191.2554 1194.4814 1198.4726 1273.4185 1325.2765 1452.0092 1472.0320 1473.3478 1474.7094 1475.7015 1480.5221 1480.9979 1482.8158 1485.5560 1492.9279 1572.2846 1671.1405 3033.5555 3047.2689 3048.3282 3090.4749 3094.8842 3130.6465 3130.6572 3140.8513 3152.6994 3159.8116 3160.2356 3580.4312 4.9176 4.4197 2.7966 1.8481 2.7335 1.8228 1.1831 1.0980 3.5306 4.4738 4.4739 4.2964 6.0595 5.6336 4.5132 5.9831 7.7380 11.2021 2.5210 7.6816 2.0396 11.4838 1.8621 5.2330 8.3870 5.9544 8.2504 2.1600 2.2634 11.4560 9.9680 3.1989 1.2997 1.2569 1.2206 1.2640 2.6407 1.3191 1.6814 2.1332 1.2829 1.8477 1.1979 1.1247 1.0524 1.1191 1.1322 1.0523 1.0495 1.0519 1.0453 1.0684 1.8502 6.6875 1.0376 1.0298 1.0295 1.0585 1.1014 1.1086 1.1092 1.1032 1.1100 1.1072 1.1069 1.0800 0.0047 0.0069 0.0083 0.0071 0.0111 0.0102 0.0092 0.0104 0.0400 0.0665 0.0815 0.0913 0.2118 0.2429 0.2083 0.3187 0.6283 1.0209 0.2871 0.9585 0.3514 2.2227 0.4136 1.4426 2.7400 2.2041 3.0893 1.0021 1.1350 6.7092 6.2137 2.1654 1.0087 1.0053 0.9814 1.0177 2.1743 1.1029 1.4135 1.8052 1.2257 1.9120 1.4881 1.4359 1.3460 1.4340 1.4527 1.3590 1.3562 1.3627 1.3592 1.4030 2.6948 11.0037 5.6258 5.6341 5.6366 5.9565 6.2159 6.4019 6.4054 6.4121 6.5001 6.5131 6.5131 8.1571 5.4749 2.3300 13.7588 6.5759 4.1395 3.6279 0.3109 1.0793 7.8091 14.4854 5.0669 16.8635 8.7022 30.8851 6.6521 30.2951 30.0352 48.5184 17.4813 28.9461 124.7465 261.6339 51.7010 31.9719 203.8483 0.6468 165.4754 0.6668 3.8435 705.7836 333.0698 13.0624 3.6103 3.5608 8.9364 12.2620 154.4162 22.7540 13.4523 163.3159 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0.0275455 0.0023553 -0.0157679 0.117058 0.0516953 0.03787 0.0845108 0.0155121 -0.0227263 0.0340558 0.1055829 -0.0792979 -0.0249615 -0.0961219 0.0063682 0.0249562 -0.0062299 0.1138666 0.0322153 0.0555418 0.0262221 0.028463 0.0440591 -0.0678414 -0.0166597 0.0230761 -0.0940638 0.0653215 -0.0815029 0.0271475 0.0635811 0.0289751 0.0456015 0.0025895 0.0272976 0.021783 -0.0988929 -0.1095173 -0.0598543 -0.0437362 -0.1284785 0.0254223 0.0088518 -0.0792554 0.0109407 0.0192489 0.0019795 0.0451634 0.1013658 0.0337375 0.0454909 0.090657 0.0621376 0.0029424 0.0064617 0.0183134 0.1295797 -0.1034376 0.0881337 -0.0092451 -0.0466291 0.0385495 -0.0573174 -0.0731743 -0.0355958 -0.1080231 0.0238166 169.7395802|2.2691565|170.0435119|4.1535431|6.4044838|139.8353901 0.000013409 0.000012229 -0.000004446 -0.000017831 -0.000005636 0.000027956 0.000000952 -0.000012919 0.000000604 0.000002514 0.000007607 -0.000003716 -0.000002056 -0.000005185 -0.000015268 0.000001791 0.000006069 -0.000016550 -0.000000909 0.000003022 -0.000005616 0.000007691 -0.000000003 -0.000015458 0.000003222 -0.000014016 -0.000029194 0.000001662 0.000036476 0.000019789 0.000004969 -0.000005267 0.000020689 0.000004145 -0.000007641 -0.000004303 -0.000000828 -0.000005253 -0.000009834 -0.000002360 -0.000013856 -0.000007982 -0.000009313 -0.000004329 -0.000004336 0.000006178 0.000006991 0.000008174 0.000003114 0.000004008 0.000016161 -0.000003082 -0.000003253 0.000010382 0.000002109 0.000004844 0.000014569 -0.000002060 -0.000000395 0.000006373 -0.000004915 0.000001133 0.000014020 -0.000005034 -0.000002919 -0.000011527 0.000001421 0.000000439 -0.000007729 -0.000004791 -0.000002147 -0.000002758 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4873,-1.6627,-.3548;1.1128,.3011,.081;.4373,1.1751,-1.0742;2.6613,.3308,-.3304;.8091,.7448,1.4746;-2.8979,-1.2519,-.7185;-2.2395,.3595,.7377;-1.0264,-1.7395,.7166;-2.1464,-.8596,.1796;.3852,2.6286,-.9724;3.6906,-.1296,.5928;-3.1492,1.3757,.2268;-1.3394,-2.7817,.6586;-.7451,-1.5011,1.7414;-1.5367,.6374,1.4103;-.1427,2.9634,-1.8628;1.3954,3.0421,-.957;-.1625,2.9236,-.0763;4.6326,-.0147,.0607;3.5323,-1.1799,.8468;3.6863,.4855,1.4934;-4.1803,1.0175,.2548;-2.9003,1.6387,-.8056;-3.0645,2.2621,.8543; Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO4PS)] 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4873,-1.6627,-.3548;1.1128,.3011,.081;.4373,1.1751,-1.0742;2.6613,.3308,-.3304;.8091,.7448,1.4746;-2.8979,-1.2519,-.7185;-2.2395,.3595,.7377;-1.0264,-1.7395,.7166;-2.1464,-.8596,.1796;.3852,2.6286,-.9724;3.6906,-.1296,.5928;-3.1492,1.3757,.2268;-1.3394,-2.7817,.6586;-.7451,-1.5011,1.7414;-1.5367,.6374,1.4103;-.1427,2.9634,-1.8628;1.3954,3.0421,-.957;-.1625,2.9236,-.0763;4.6326,-.0147,.0607;3.5323,-1.1799,.8468;3.6863,.4855,1.4934;-4.1803,1.0175,.2548;-2.9003,1.6387,-.8056;-3.0645,2.2621,.8543; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/octanol/CONF #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 Omethoate CONF25 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 32 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 364 A 352 A 352 556 364 56 56 1051.4946300049 24 24 24 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 -0.0242996800 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.106632 0.000000 2.928064 1.598363 0.000000 2.949787 1.602479 2.492519 0.000000 3.040832 1.493805 2.611545 2.619222 0.000000 3.429345 4.374602 4.140163 5.793176 4.747469 0.000000 3.566317 3.416581 3.333735 5.015980 3.159964 2.269563 0.000000 1.856075 3.023952 3.720796 4.356772 3.180438 2.408217 2.424428 0.000000 2.804733 3.461123 3.519614 4.979062 3.603599 1.235014 1.344098 1.522069 0.000000 4.336703 2.656341 1.457901 3.297401 3.117132 5.089366 3.868122 4.891320 4.461334 0.000000 3.675527 2.663119 3.881403 1.457256 3.137684 6.810800 5.951975 4.985639 5.896878 4.580735 0.000000 4.774314 4.397814 3.820438 5.929959 4.197966 2.803784 1.456403 3.801339 2.450431 3.936973 7.012983 0.000000 2.369730 3.981262 4.670700 5.164400 4.209245 2.581705 3.268579 1.089724 2.138867 5.908029 5.686637 4.554704 0.000000 2.436951 3.075173 4.060527 4.387644 2.744192 3.278352 2.588955 1.089104 2.194134 5.069168 4.782748 4.043476 1.779174 0.000000 3.535881 2.983303 3.218499 4.554912 2.349084 3.155029 1.011704 2.528023 2.031603 3.651857 5.346059 2.132141 3.506243 2.304195 0.000000 4.906281 3.527366 2.038629 4.140254 4.119056 5.164235 4.235481 5.436047 4.775066 1.087915 5.503726 3.990734 6.387057 5.769265 4.250501 0.000000 4.829378 2.944538 2.101735 3.057241 3.396199 6.076860 4.825008 5.615096 5.390673 1.091659 4.210684 4.983095 6.633647 5.701178 4.470319 1.786772 0.000000 4.640505 2.920389 2.100657 3.842041 2.845446 5.032924 3.398711 4.808249 4.279517 1.090929 4.961440 3.377622 5.871562 4.818868 3.053746 1.787085 1.793461 0.000000 4.480252 3.533975 4.506055 2.039175 4.146722 7.671167 6.915528 5.952273 6.832458 5.108296 1.088039 7.906770 6.608960 5.826947 6.348740 5.947498 4.567224 5.625407 0.000000 3.308965 2.938292 4.337666 2.103865 3.393297 6.618372 5.974577 4.594783 5.726678 5.264773 1.092008 7.180351 5.131724 4.381707 5.414273 6.165549 5.064099 5.598385 1.784978 0.000000 4.273704 2.941347 4.198095 2.097726 2.888920 7.159793 5.975109 5.269108 6.128224 4.644341 1.090586 7.008570 6.052175 4.862621 5.225813 5.662589 4.217643 4.818811 1.788338 1.793137 0.000000 5.416720 5.344175 4.807588 6.900823 5.143534 2.782416 2.105379 4.214338 2.768745 4.994507 7.961144 1.091894 4.760982 4.511523 2.910048 4.957040 6.054349 4.459325 8.875228 8.041291 7.981199 0.000000 4.751635 4.322057 3.380291 5.733061 4.444991 2.891961 2.110648 4.152152 2.789398 3.435399 6.965749 1.094104 4.911184 4.581540 2.787923 3.236722 4.521617 3.111022 7.760706 7.214754 7.070910 1.774466 0.000000 5.429698 4.679086 4.142872 6.157831 4.206168 3.853580 2.077032 4.492830 3.323203 3.920687 7.170758 1.089341 5.334245 4.508746 2.298556 4.051073 4.876427 3.118549 8.065933 7.440789 7.009842 1.775815 1.780723 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3338,-1.6771,-.6112;1.1056,.1638,.0623;.4877,1.2261,-.9596;2.649,.1346,-.3681;.8459,.4444,1.5063;-3.0145,-.9798,-.8617;-2.2283,.3784,.7778;-1.1733,-1.7822,.467;-2.2294,-.762,.0664;.5435,2.6541,-.6714;3.6484,-.5142,.4709;-3.0644,1.515,.417;-1.5627,-2.7829,.2811;-.8675,-1.6992,1.509;-1.5018,.5156,1.4685;.035,3.1383,-1.5024;1.5815,2.9883,-.6201;.0258,2.8697,.2644;4.5923,-.3997,-.058;3.4151,-1.5743,.5906;3.6962,-.0218,1.4428;-4.1189,1.2314,.4162;-2.8046,1.8905,-.5773;-2.91,2.3045,1.1515; 1.1071907 0.5408511 0.4314169 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= 352 RedAO= T EigKep= 2.71D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 363 363 363 363 363 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.29440035964 -1293.29440036 1 1.290036477537e+03 -5.159806361965e+03 1.525000051798e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246454940 LenY= 4246322003 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. PT245.300S 2024-05-16T19:49:56.000 -88.87334 -77.20051 -19.17118 -19.16769 -19.10979 -19.10194 -14.34683 -10.28601 -10.22946 -10.22847 -10.22112 -10.19779 -7.95982 -6.68246 -5.92348 -5.92014 -5.91356 -4.84465 -4.84405 -4.84316 -1.09864 -1.05099 -1.04995 -0.99224 -0.93286 -0.81392 -0.74799 -0.71971 -0.70627 -0.67068 -0.59370 -0.57912 -0.53086 -0.52218 -0.49972 -0.48702 -0.48395 -0.46592 -0.46421 -0.45379 -0.45224 -0.43476 -0.42467 -0.41687 -0.39736 -0.38545 -0.37592 -0.36580 -0.35707 -0.34184 -0.32936 -0.31840 -0.31659 -0.28695 -0.27193 -0.26263 -0.02931 -0.01300 0.00424 0.01390 0.01690 0.02615 0.03387 0.03441 0.04313 0.04809 0.05114 0.05320 0.05789 0.06527 0.07487 0.07546 0.08236 0.08786 0.09029 0.09365 0.09933 0.10296 0.10479 0.11323 0.11638 0.12268 0.12568 0.13141 0.14161 0.14648 0.14820 0.15240 0.16367 0.16603 0.16929 0.17345 0.17610 0.18392 0.18866 0.19012 0.20687 0.20833 0.21432 0.21449 0.22462 0.22631 0.23694 0.24041 0.25161 0.25872 0.26700 0.26797 0.27341 0.27665 0.27992 0.28400 0.29163 0.30126 0.30456 0.31008 0.31349 0.31921 0.32011 0.32801 0.33345 0.33975 0.34430 0.35873 0.36397 0.37380 0.38059 0.40044 0.40756 0.41612 0.42545 0.43211 0.44071 0.45270 0.45991 0.46428 0.47533 0.49776 0.50701 0.51622 0.53911 0.54255 0.54536 0.56975 0.59054 0.60355 0.60557 0.61335 0.62548 0.63152 0.64041 0.64952 0.65240 0.66464 0.67744 0.69134 0.69407 0.69897 0.70871 0.72232 0.73464 0.73861 0.76008 0.78254 0.79311 0.79965 0.84825 0.84868 0.86909 0.88970 0.90311 0.90939 0.92510 0.92604 0.97425 0.98995 1.00388 1.01966 1.03285 1.04411 1.04749 1.05792 1.07038 1.09252 1.09829 1.11035 1.13959 1.14769 1.17060 1.18679 1.19382 1.19443 1.20409 1.22531 1.23887 1.24729 1.27716 1.29375 1.32270 1.34284 1.36575 1.40205 1.41280 1.44555 1.44996 1.47367 1.50630 1.53166 1.53700 1.54312 1.55744 1.56165 1.56462 1.57867 1.59118 1.59934 1.60876 1.61744 1.62721 1.64188 1.66437 1.66993 1.67784 1.68254 1.70282 1.70426 1.72082 1.73154 1.75287 1.75712 1.76589 1.77919 1.80974 1.83922 1.86061 1.87910 1.89564 1.90730 1.92193 1.94170 1.96982 2.00362 2.01925 2.04956 2.07778 2.10038 2.12237 2.14108 2.15208 2.16415 2.18063 2.19015 2.24417 2.28880 2.35324 2.42589 2.43772 2.44310 2.47971 2.48372 2.48688 2.49446 2.50188 2.51843 2.53701 2.53754 2.55269 2.57169 2.58678 2.60489 2.61106 2.62545 2.63900 2.68296 2.72429 2.76191 2.77613 2.80862 2.82360 2.84094 2.85344 2.85586 2.86827 2.88305 2.89261 2.92167 2.94175 2.94412 2.95781 2.98627 3.00786 3.02097 3.05851 3.06868 3.08802 3.09651 3.10896 3.18561 3.22572 3.23962 3.33920 3.37403 3.42500 3.56361 3.57011 3.62987 3.76603 3.77753 3.78608 3.79234 3.80469 3.81149 3.82049 3.89752 3.96967 3.99002 4.00106 4.13156 4.84078 4.94253 4.98378 5.01942 5.03352 5.05720 5.08533 5.11384 5.15481 5.22570 5.23984 5.43677 5.46826 5.76263 7.26813 7.93330 13.96184 13.98785 14.05992 17.32441 17.44455 17.46072 23.82841 23.86322 23.90025 23.91844 23.93568 35.59261 49.87884 49.89113 49.91861 50.01065 163.37623 189.12033 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 S P O O O O N C C C C C H H H H H H H H H H H H 0.009736 0.312672 -0.153509 -0.182521 -0.449778 -0.474304 -0.206201 -0.429608 0.028340 -0.377864 -0.272287 -0.307376 0.254928 0.265288 0.325366 0.190846 0.191570 0.186668 0.190083 0.189164 0.192295 0.172520 0.176090 0.167883 -0.00000 3.8716 2.9786 3.2432 5.8634 -84.7945 -72.7186 -94.9621 -9.3945 -8.8229 -6.3059 -0.6361 11.4398 -10.8037 -9.3945 -8.8229 -6.3059 105.0953 30.6623 -0.7845 -2.0580 22.1717 39.4869 2.4134 5.3762 1.4738 4.2105 -2073.1498 -905.8940 -387.4101 -138.3408 -45.6040 23.9065 -30.0271 -17.6844 -14.6041 -515.7773 -452.2250 -223.8544 -24.5629 -19.8102 -15.7427 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Omethoate CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.2944004 RMSD=5.204e-09 Dipole=1.4129096,1.434902,1.1252992 Quadrupole=0.7861492,5.8528283,-6.6389775,-8.1844458,-5.0466375,-7.0995952 PG=C01 [X(C5H12N1O4P1S1)] 0 0.4872653656 -1.662728743 -0.3548284378 0 1.1128335154 0.3011065747 0.0809648158 0 0.437295681 1.1751452192 -1.0742274227 0 2.6613372498 0.3307745157 -0.3303684631 0 0.8090809088 0.7447869139 1.4746418539 0 -2.8979131482 -1.2519449591 -0.7184642447 0 -2.2395158338 0.3595373847 0.7377472416 0 -1.0264142336 -1.7394587802 0.716572232 0 -2.1463555915 -0.8596387883 0.1795984764 0 0.3852028974 2.6285560623 -0.9724488841 0 3.6905526044 -0.129639901 0.5928481759 0 -3.1491781657 1.3756975128 0.226822737 0 -1.3393901175 -2.7816580321 0.6585550703 0 -0.7450581901 -1.5011219657 1.7413561818 0 -1.5366638936 0.6373572742 1.4103250456 0 -0.1427339912 2.9633579146 -1.8628141987 0 1.3953699152 3.0421291036 -0.956952075 0 -0.1624722614 2.9236135574 -0.0762802843 0 4.6326125456 -0.0146828815 0.0607413834 0 3.5323059766 -1.1798630015 0.8467610413 0 3.6862832336 0.4855314763 1.4933612983 0 -4.1802578336 1.0174702024 0.254771304 0 -2.900268189 1.6387016589 -0.8056190971 0 -3.0645073985 2.2621321367 0.854301058 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO4PS)] 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4873,-1.6627,-.3548;1.1128,.3011,.081;.4373,1.1751,-1.0742;2.6613,.3308,-.3304;.8091,.7448,1.4746;-2.8979,-1.2519,-.7185;-2.2395,.3595,.7377;-1.0264,-1.7395,.7166;-2.1464,-.8596,.1796;.3852,2.6286,-.9724;3.6906,-.1296,.5928;-3.1492,1.3757,.2268;-1.3394,-2.7817,.6586;-.7451,-1.5011,1.7414;-1.5367,.6374,1.4103;-.1427,2.9634,-1.8628;1.3954,3.0421,-.957;-.1625,2.9236,-.0763;4.6326,-.0147,.0607;3.5323,-1.1799,.8468;3.6863,.4855,1.4934;-4.1803,1.0175,.2548;-2.9003,1.6387,-.8056;-3.0645,2.2621,.8543; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/octanol/CONF #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 Omethoate CONF25 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 32 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 364 A 352 A 352 556 364 56 56 1051.4946300049 24 24 24 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 -0.0242996800 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.106632 0.000000 2.928064 1.598363 0.000000 2.949787 1.602479 2.492519 0.000000 3.040832 1.493805 2.611545 2.619222 0.000000 3.429345 4.374602 4.140163 5.793176 4.747469 0.000000 3.566317 3.416581 3.333735 5.015980 3.159964 2.269563 0.000000 1.856075 3.023952 3.720796 4.356772 3.180438 2.408217 2.424428 0.000000 2.804733 3.461123 3.519614 4.979062 3.603599 1.235014 1.344098 1.522069 0.000000 4.336703 2.656341 1.457901 3.297401 3.117132 5.089366 3.868122 4.891320 4.461334 0.000000 3.675527 2.663119 3.881403 1.457256 3.137684 6.810800 5.951975 4.985639 5.896878 4.580735 0.000000 4.774314 4.397814 3.820438 5.929959 4.197966 2.803784 1.456403 3.801339 2.450431 3.936973 7.012983 0.000000 2.369730 3.981262 4.670700 5.164400 4.209245 2.581705 3.268579 1.089724 2.138867 5.908029 5.686637 4.554704 0.000000 2.436951 3.075173 4.060527 4.387644 2.744192 3.278352 2.588955 1.089104 2.194134 5.069168 4.782748 4.043476 1.779174 0.000000 3.535881 2.983303 3.218499 4.554912 2.349084 3.155029 1.011704 2.528023 2.031603 3.651857 5.346059 2.132141 3.506243 2.304195 0.000000 4.906281 3.527366 2.038629 4.140254 4.119056 5.164235 4.235481 5.436047 4.775066 1.087915 5.503726 3.990734 6.387057 5.769265 4.250501 0.000000 4.829378 2.944538 2.101735 3.057241 3.396199 6.076860 4.825008 5.615096 5.390673 1.091659 4.210684 4.983095 6.633647 5.701178 4.470319 1.786772 0.000000 4.640505 2.920389 2.100657 3.842041 2.845446 5.032924 3.398711 4.808249 4.279517 1.090929 4.961440 3.377622 5.871562 4.818868 3.053746 1.787085 1.793461 0.000000 4.480252 3.533975 4.506055 2.039175 4.146722 7.671167 6.915528 5.952273 6.832458 5.108296 1.088039 7.906770 6.608960 5.826947 6.348740 5.947498 4.567224 5.625407 0.000000 3.308965 2.938292 4.337666 2.103865 3.393297 6.618372 5.974577 4.594783 5.726678 5.264773 1.092008 7.180351 5.131724 4.381707 5.414273 6.165549 5.064099 5.598385 1.784978 0.000000 4.273704 2.941347 4.198095 2.097726 2.888920 7.159793 5.975109 5.269108 6.128224 4.644341 1.090586 7.008570 6.052175 4.862621 5.225813 5.662589 4.217643 4.818811 1.788338 1.793137 0.000000 5.416720 5.344175 4.807588 6.900823 5.143534 2.782416 2.105379 4.214338 2.768745 4.994507 7.961144 1.091894 4.760982 4.511523 2.910048 4.957040 6.054349 4.459325 8.875228 8.041291 7.981199 0.000000 4.751635 4.322057 3.380291 5.733061 4.444991 2.891961 2.110648 4.152152 2.789398 3.435399 6.965749 1.094104 4.911184 4.581540 2.787923 3.236722 4.521617 3.111022 7.760706 7.214754 7.070910 1.774466 0.000000 5.429698 4.679086 4.142872 6.157831 4.206168 3.853580 2.077032 4.492830 3.323203 3.920687 7.170758 1.089341 5.334245 4.508746 2.298556 4.051073 4.876427 3.118549 8.065933 7.440789 7.009842 1.775815 1.780723 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3338,-1.6771,-.6112;1.1056,.1638,.0623;.4877,1.2261,-.9596;2.649,.1346,-.3681;.8459,.4444,1.5063;-3.0145,-.9798,-.8617;-2.2283,.3784,.7778;-1.1733,-1.7822,.467;-2.2294,-.762,.0664;.5435,2.6541,-.6714;3.6484,-.5142,.4709;-3.0644,1.515,.417;-1.5627,-2.7829,.2811;-.8675,-1.6992,1.509;-1.5018,.5156,1.4685;.035,3.1383,-1.5024;1.5815,2.9883,-.6201;.0258,2.8697,.2644;4.5923,-.3997,-.058;3.4151,-1.5743,.5906;3.6962,-.0218,1.4428;-4.1189,1.2314,.4162;-2.8046,1.8905,-.5773;-2.91,2.3045,1.1515; 1.1071907 0.5408511 0.4314169 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= 352 RedAO= T EigKep= 2.71D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 363 363 363 363 363 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.29440035964 -1293.29440036 1 1.290036477537e+03 -5.159806361965e+03 1.525000051798e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246454940 LenY= 4246322003 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 5.1047 242.88 0.0075 0.000 55 57 0.18064 56 57 0.66169 -1293.10680468 2 Singlet-A 5.5815 222.13 0.0038 0.000 54 57 0.52689 56 58 0.39604 3 Singlet-A 5.9183 209.49 0.0169 0.000 54 57 -0.35625 54 58 0.10475 55 57 -0.38272 56 58 0.45008 4 Singlet-A 5.9346 208.92 0.0414 0.000 54 57 -0.20559 55 57 0.52754 55 58 0.19456 56 57 -0.17442 56 58 0.29632 5 Singlet-A 6.3496 195.26 0.0537 0.000 55 57 -0.16687 55 58 0.64628 56 58 -0.14854 6 Singlet-A 6.4440 192.40 0.0071 0.000 54 57 0.10329 54 58 0.39563 55 58 -0.12984 56 59 0.43677 56 60 -0.27823 7 Singlet-A 6.6040 187.74 0.0293 0.000 54 57 -0.10543 54 58 -0.46474 55 59 -0.14123 56 59 0.47360 8 Singlet-A 6.7154 184.63 0.0007 0.000 54 58 0.25363 55 59 -0.20166 55 60 0.12140 56 59 0.12159 56 60 0.55761 56 63 -0.10496 9 Singlet-A 6.7351 184.09 0.0012 0.000 55 59 0.59747 55 60 -0.12641 55 61 0.13762 56 59 0.14171 56 60 0.20876 56 61 -0.10210 10 Singlet-A 6.8817 180.16 0.0293 0.000 52 57 0.40731 53 57 0.52412 56 62 -0.14750 PT5792.500S 2024-05-16T19:54:01.000 -88.87334 -77.20051 -19.17118 -19.16769 -19.10979 -19.10194 -14.34683 -10.28601 -10.22946 -10.22847 -10.22112 -10.19779 -7.95982 -6.68246 -5.92348 -5.92014 -5.91356 -4.84465 -4.84405 -4.84316 -1.09864 -1.05099 -1.04995 -0.99224 -0.93286 -0.81392 -0.74799 -0.71971 -0.70627 -0.67068 -0.59370 -0.57912 -0.53086 -0.52218 -0.49972 -0.48702 -0.48395 -0.46592 -0.46421 -0.45379 -0.45224 -0.43476 -0.42467 -0.41687 -0.39736 -0.38545 -0.37592 -0.36580 -0.35707 -0.34184 -0.32936 -0.31840 -0.31659 -0.28695 -0.27193 -0.26263 -0.02931 -0.01300 0.00424 0.01390 0.01690 0.02615 0.03387 0.03441 0.04313 0.04809 0.05114 0.05320 0.05789 0.06527 0.07487 0.07546 0.08236 0.08786 0.09029 0.09365 0.09933 0.10296 0.10479 0.11323 0.11638 0.12268 0.12568 0.13141 0.14161 0.14648 0.14820 0.15240 0.16367 0.16603 0.16929 0.17345 0.17610 0.18392 0.18866 0.19012 0.20687 0.20833 0.21432 0.21449 0.22462 0.22631 0.23694 0.24041 0.25161 0.25872 0.26700 0.26797 0.27341 0.27665 0.27992 0.28400 0.29163 0.30126 0.30456 0.31008 0.31349 0.31921 0.32011 0.32801 0.33345 0.33975 0.34430 0.35873 0.36397 0.37380 0.38059 0.40044 0.40756 0.41612 0.42545 0.43211 0.44071 0.45270 0.45991 0.46428 0.47533 0.49776 0.50701 0.51622 0.53911 0.54255 0.54536 0.56975 0.59054 0.60355 0.60557 0.61335 0.62548 0.63152 0.64041 0.64952 0.65240 0.66464 0.67744 0.69134 0.69407 0.69897 0.70871 0.72232 0.73464 0.73861 0.76008 0.78254 0.79311 0.79965 0.84825 0.84868 0.86909 0.88970 0.90311 0.90939 0.92510 0.92604 0.97425 0.98995 1.00388 1.01966 1.03285 1.04411 1.04749 1.05792 1.07038 1.09252 1.09829 1.11035 1.13959 1.14769 1.17060 1.18679 1.19382 1.19443 1.20409 1.22531 1.23887 1.24729 1.27716 1.29375 1.32270 1.34284 1.36575 1.40205 1.41280 1.44555 1.44996 1.47367 1.50630 1.53166 1.53700 1.54312 1.55744 1.56165 1.56462 1.57867 1.59118 1.59934 1.60876 1.61744 1.62721 1.64188 1.66437 1.66993 1.67784 1.68254 1.70282 1.70426 1.72082 1.73154 1.75287 1.75712 1.76589 1.77919 1.80974 1.83922 1.86061 1.87910 1.89564 1.90730 1.92193 1.94170 1.96982 2.00362 2.01925 2.04956 2.07778 2.10038 2.12237 2.14108 2.15208 2.16415 2.18063 2.19015 2.24417 2.28880 2.35324 2.42589 2.43772 2.44310 2.47971 2.48372 2.48688 2.49446 2.50188 2.51843 2.53701 2.53754 2.55269 2.57169 2.58678 2.60489 2.61106 2.62545 2.63900 2.68296 2.72429 2.76191 2.77613 2.80862 2.82360 2.84094 2.85344 2.85586 2.86827 2.88305 2.89261 2.92167 2.94175 2.94412 2.95781 2.98627 3.00786 3.02097 3.05851 3.06868 3.08802 3.09651 3.10896 3.18561 3.22572 3.23962 3.33920 3.37403 3.42500 3.56361 3.57011 3.62987 3.76603 3.77753 3.78608 3.79234 3.80469 3.81149 3.82049 3.89752 3.96967 3.99002 4.00106 4.13156 4.84078 4.94253 4.98378 5.01942 5.03352 5.05720 5.08533 5.11384 5.15481 5.22570 5.23984 5.43677 5.46826 5.76263 7.26813 7.93330 13.96184 13.98785 14.05992 17.32441 17.44455 17.46072 23.82841 23.86322 23.90025 23.91844 23.93568 35.59261 49.87884 49.89113 49.91861 50.01065 163.37623 189.12033 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 S P O O O O N C C C C C H H H H H H H H H H H H 0.009736 0.312672 -0.153509 -0.182521 -0.449778 -0.474304 -0.206201 -0.429608 0.028340 -0.377864 -0.272287 -0.307376 0.254928 0.265288 0.325366 0.190846 0.191570 0.186668 0.190083 0.189164 0.192295 0.172520 0.176090 0.167883 -0.00000 3.8716 2.9786 3.2432 5.8634 -84.7945 -72.7186 -94.9621 -9.3945 -8.8229 -6.3059 -0.6361 11.4398 -10.8037 -9.3945 -8.8229 -6.3059 105.0953 30.6623 -0.7845 -2.0580 22.1717 39.4869 2.4134 5.3762 1.4738 4.2105 -2073.1498 -905.8940 -387.4101 -138.3408 -45.6040 23.9065 -30.0271 -17.6844 -14.6041 -515.7773 -452.2250 -223.8544 -24.5629 -19.8102 -15.7427 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Omethoate CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.2944004 RMSD=5.203e-09 PG=C01 [X(C5H12N1O4P1S1)] 0 0.4872653656 -1.662728743 -0.3548284378 0 1.1128335154 0.3011065747 0.0809648158 0 0.437295681 1.1751452192 -1.0742274227 0 2.6613372498 0.3307745157 -0.3303684631 0 0.8090809088 0.7447869139 1.4746418539 0 -2.8979131482 -1.2519449591 -0.7184642447 0 -2.2395158338 0.3595373847 0.7377472416 0 -1.0264142336 -1.7394587802 0.716572232 0 -2.1463555915 -0.8596387883 0.1795984764 0 0.3852028974 2.6285560623 -0.9724488841 0 3.6905526044 -0.129639901 0.5928481759 0 -3.1491781657 1.3756975128 0.226822737 0 -1.3393901175 -2.7816580321 0.6585550703 0 -0.7450581901 -1.5011219657 1.7413561818 0 -1.5366638936 0.6373572742 1.4103250456 0 -0.1427339912 2.9633579146 -1.8628141987 0 1.3953699152 3.0421291036 -0.956952075 0 -0.1624722614 2.9236135574 -0.0762802843 0 4.6326125456 -0.0146828815 0.0607413834 0 3.5323059766 -1.1798630015 0.8467610413 0 3.6862832336 0.4855314763 1.4933612983 0 -4.1802578336 1.0174702024 0.254771304 0 -2.900268189 1.6387016589 -0.8056190971 0 -3.0645073985 2.2621321367 0.854301058 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO4PS)] 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4873,-1.6627,-.3548;1.1128,.3011,.081;.4373,1.1751,-1.0742;2.6613,.3308,-.3304;.8091,.7448,1.4746;-2.8979,-1.2519,-.7185;-2.2395,.3595,.7377;-1.0264,-1.7395,.7166;-2.1464,-.8596,.1796;.3852,2.6286,-.9724;3.6906,-.1296,.5928;-3.1492,1.3757,.2268;-1.3394,-2.7817,.6586;-.7451,-1.5011,1.7414;-1.5367,.6374,1.4103;-.1427,2.9634,-1.8628;1.3954,3.0421,-.957;-.1625,2.9236,-.0763;4.6326,-.0147,.0607;3.5323,-1.1799,.8468;3.6863,.4855,1.4934;-4.1803,1.0175,.2548;-2.9003,1.6387,-.8056;-3.0645,2.2621,.8543; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/octanol/CONF #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 Omethoate CONF25 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 32 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 664 A 592 A 592 856 664 56 56 1051.4946300049 24 24 24 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 -0.0242996800 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.106632 0.000000 2.928064 1.598363 0.000000 2.949787 1.602479 2.492519 0.000000 3.040832 1.493805 2.611545 2.619222 0.000000 3.429345 4.374602 4.140163 5.793176 4.747469 0.000000 3.566317 3.416581 3.333735 5.015980 3.159964 2.269563 0.000000 1.856075 3.023952 3.720796 4.356772 3.180438 2.408217 2.424428 0.000000 2.804733 3.461123 3.519614 4.979062 3.603599 1.235014 1.344098 1.522069 0.000000 4.336703 2.656341 1.457901 3.297401 3.117132 5.089366 3.868122 4.891320 4.461334 0.000000 3.675527 2.663119 3.881403 1.457256 3.137684 6.810800 5.951975 4.985639 5.896878 4.580735 0.000000 4.774314 4.397814 3.820438 5.929959 4.197966 2.803784 1.456403 3.801339 2.450431 3.936973 7.012983 0.000000 2.369730 3.981262 4.670700 5.164400 4.209245 2.581705 3.268579 1.089724 2.138867 5.908029 5.686637 4.554704 0.000000 2.436951 3.075173 4.060527 4.387644 2.744192 3.278352 2.588955 1.089104 2.194134 5.069168 4.782748 4.043476 1.779174 0.000000 3.535881 2.983303 3.218499 4.554912 2.349084 3.155029 1.011704 2.528023 2.031603 3.651857 5.346059 2.132141 3.506243 2.304195 0.000000 4.906281 3.527366 2.038629 4.140254 4.119056 5.164235 4.235481 5.436047 4.775066 1.087915 5.503726 3.990734 6.387057 5.769265 4.250501 0.000000 4.829378 2.944538 2.101735 3.057241 3.396199 6.076860 4.825008 5.615096 5.390673 1.091659 4.210684 4.983095 6.633647 5.701178 4.470319 1.786772 0.000000 4.640505 2.920389 2.100657 3.842041 2.845446 5.032924 3.398711 4.808249 4.279517 1.090929 4.961440 3.377622 5.871562 4.818868 3.053746 1.787085 1.793461 0.000000 4.480252 3.533975 4.506055 2.039175 4.146722 7.671167 6.915528 5.952273 6.832458 5.108296 1.088039 7.906770 6.608960 5.826947 6.348740 5.947498 4.567224 5.625407 0.000000 3.308965 2.938292 4.337666 2.103865 3.393297 6.618372 5.974577 4.594783 5.726678 5.264773 1.092008 7.180351 5.131724 4.381707 5.414273 6.165549 5.064099 5.598385 1.784978 0.000000 4.273704 2.941347 4.198095 2.097726 2.888920 7.159793 5.975109 5.269108 6.128224 4.644341 1.090586 7.008570 6.052175 4.862621 5.225813 5.662589 4.217643 4.818811 1.788338 1.793137 0.000000 5.416720 5.344175 4.807588 6.900823 5.143534 2.782416 2.105379 4.214338 2.768745 4.994507 7.961144 1.091894 4.760982 4.511523 2.910048 4.957040 6.054349 4.459325 8.875228 8.041291 7.981199 0.000000 4.751635 4.322057 3.380291 5.733061 4.444991 2.891961 2.110648 4.152152 2.789398 3.435399 6.965749 1.094104 4.911184 4.581540 2.787923 3.236722 4.521617 3.111022 7.760706 7.214754 7.070910 1.774466 0.000000 5.429698 4.679086 4.142872 6.157831 4.206168 3.853580 2.077032 4.492830 3.323203 3.920687 7.170758 1.089341 5.334245 4.508746 2.298556 4.051073 4.876427 3.118549 8.065933 7.440789 7.009842 1.775815 1.780723 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3338,-1.6771,-.6112;1.1056,.1638,.0623;.4877,1.2261,-.9596;2.649,.1346,-.3681;.8459,.4444,1.5063;-3.0145,-.9798,-.8617;-2.2283,.3784,.7778;-1.1733,-1.7822,.467;-2.2294,-.762,.0664;.5435,2.6541,-.6714;3.6484,-.5142,.4709;-3.0644,1.515,.417;-1.5627,-2.7829,.2811;-.8675,-1.6992,1.509;-1.5018,.5156,1.4685;.035,3.1383,-1.5024;1.5815,2.9883,-.6201;.0258,2.8697,.2644;4.5923,-.3997,-.058;3.4151,-1.5743,.5906;3.6962,-.0218,1.4428;-4.1189,1.2314,.4162;-2.8046,1.8905,-.5773;-2.91,2.3045,1.1515; 1.1071907 0.5408511 0.4314169 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= 592 RedAO= T EigKep= 1.74D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 660 657 657 660 660 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.29792444043 -1293.37150270929 -0.073578268855 -1293.37029830903 0.001204400258 -1293.37339326541 -0.003094956381 -1293.37343348116 -0.000040215747 -1293.37344585928 -0.000012378119 -1293.37344669841 -0.000000839133 -1293.37344679310 -0.000000094690 -1293.37344680352 -0.000000010421 -1293.37344680420 -0.000000000682 -1293.37344680440 -0.000000000193 -1293.37344680 11 1.289763347136e+03 -5.160197403454e+03 1.525585177243e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245828852 LenY= 4245387292 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. PT5255.800S 2024-05-16T19:57:43.000 -88.87074 -77.18319 -19.16943 -19.16560 -19.10537 -19.10060 -14.34499 -10.28276 -10.22661 -10.22570 -10.21806 -10.19597 -7.95626 -6.66104 -5.91950 -5.91650 -5.91098 -4.82369 -4.82324 -4.82180 -1.09010 -1.04647 -1.04436 -0.98269 -0.93012 -0.80909 -0.74277 -0.71678 -0.70297 -0.66729 -0.59116 -0.57497 -0.52654 -0.51895 -0.49632 -0.48359 -0.48167 -0.46438 -0.46242 -0.45087 -0.45065 -0.43219 -0.42282 -0.41421 -0.39613 -0.38276 -0.37279 -0.36370 -0.35535 -0.34034 -0.32787 -0.31684 -0.31472 -0.28599 -0.27121 -0.26181 -0.02996 -0.01109 0.00433 0.01324 0.01625 0.02517 0.03233 0.03381 0.04202 0.04644 0.04689 0.05206 0.05586 0.06367 0.07203 0.07323 0.07925 0.08497 0.08742 0.09203 0.09710 0.10069 0.10275 0.11106 0.11395 0.12066 0.12409 0.12726 0.13757 0.14195 0.14566 0.14910 0.15798 0.16202 0.16407 0.16819 0.17214 0.17602 0.18316 0.18662 0.20046 0.20229 0.20737 0.20920 0.21622 0.21810 0.22743 0.23131 0.23299 0.24118 0.24847 0.25280 0.25668 0.25950 0.26388 0.26823 0.27354 0.27809 0.28684 0.28802 0.29143 0.29584 0.30097 0.30761 0.30928 0.31320 0.32127 0.32566 0.33083 0.33755 0.34387 0.34990 0.35529 0.35885 0.36386 0.37063 0.37421 0.37585 0.38897 0.39623 0.40116 0.40742 0.42425 0.42434 0.42873 0.43247 0.43838 0.45263 0.46257 0.46873 0.47069 0.48651 0.49044 0.50078 0.50231 0.50875 0.51579 0.52066 0.52525 0.52835 0.54465 0.55514 0.56288 0.56936 0.57802 0.58885 0.59911 0.60426 0.61227 0.61591 0.63142 0.63613 0.64180 0.64605 0.64994 0.66158 0.66713 0.67320 0.68800 0.68980 0.69325 0.69701 0.70971 0.71895 0.72288 0.73563 0.74508 0.75181 0.75297 0.76622 0.78108 0.78731 0.80685 0.80890 0.81440 0.82609 0.82883 0.84227 0.84470 0.85795 0.86854 0.87123 0.88976 0.89592 0.90299 0.90979 0.92272 0.93210 0.94326 0.94958 0.96559 0.97091 0.97523 0.98193 0.99515 1.00727 1.01056 1.01929 1.02668 1.03470 1.03842 1.04245 1.05647 1.06135 1.06636 1.07566 1.08037 1.09212 1.09400 1.10388 1.10578 1.10996 1.12164 1.12595 1.13166 1.14624 1.15362 1.16028 1.16282 1.16837 1.18112 1.18441 1.19446 1.20041 1.20670 1.21332 1.22145 1.22609 1.24028 1.25078 1.26153 1.27273 1.28221 1.28388 1.28661 1.29494 1.30339 1.31209 1.31875 1.32890 1.33355 1.34119 1.35062 1.35307 1.37027 1.37666 1.37909 1.39430 1.40375 1.41273 1.42548 1.42756 1.44769 1.46888 1.48056 1.48436 1.49686 1.50220 1.51139 1.52682 1.53095 1.54489 1.55527 1.56623 1.58159 1.58868 1.62399 1.63293 1.64991 1.67617 1.70057 1.71806 1.73290 1.74587 1.77523 1.78144 1.79734 1.82641 1.84402 1.86306 1.87992 1.89352 1.90289 1.91461 1.91803 1.92935 1.94494 1.94868 1.97060 1.97569 1.98066 1.99645 2.01566 2.01765 2.02365 2.03369 2.04591 2.05761 2.06927 2.08078 2.09640 2.10488 2.11259 2.14227 2.15797 2.16769 2.18158 2.19139 2.21910 2.22883 2.26386 2.29415 2.30098 2.31193 2.33161 2.34458 2.36651 2.39285 2.42414 2.45004 2.46395 2.48561 2.50743 2.53274 2.58413 2.60205 2.66727 2.67844 2.72721 2.74289 2.76908 2.77953 2.79447 2.80315 2.81900 2.84109 2.85030 2.86576 2.91299 2.92295 2.93830 2.94077 2.94749 2.98007 2.98503 2.99456 3.00823 3.02564 3.03609 3.04990 3.06285 3.08118 3.09561 3.11861 3.15725 3.20531 3.24855 3.25787 3.28065 3.28731 3.29968 3.32007 3.32099 3.32434 3.34192 3.34362 3.35486 3.36214 3.38934 3.40428 3.44633 3.45760 3.49351 3.50102 3.51585 3.53326 3.54650 3.55753 3.55967 3.56586 3.57470 3.60068 3.61180 3.62196 3.63902 3.64244 3.65732 3.67746 3.69443 3.70929 3.73506 3.75560 3.76747 3.77068 3.78267 3.80360 3.80757 3.83051 3.85257 3.87203 3.87713 3.92222 3.94677 4.03494 4.07033 4.09660 4.12447 4.15190 4.16324 4.17412 4.20144 4.21966 4.22718 4.24700 4.25404 4.27453 4.28775 4.29685 4.30332 4.31682 4.33724 4.33974 4.39221 4.40026 4.41009 4.42806 4.43715 4.43923 4.45489 4.46472 4.47453 4.47610 4.49506 4.50147 4.51693 4.52797 4.55900 4.59108 4.65092 4.69668 4.72711 4.73132 4.74400 4.78811 4.82700 4.84596 4.85530 4.88517 4.92192 4.95574 4.97585 5.01658 5.04320 5.05839 5.06878 5.09078 5.11715 5.12840 5.13616 5.15143 5.17925 5.19384 5.23600 5.23697 5.26457 5.27909 5.32583 5.34243 5.35116 5.38194 5.38811 5.42218 5.44276 5.46551 5.46842 5.53934 5.55710 5.57938 5.59401 5.61188 5.62304 5.63568 5.65276 5.66015 5.69462 5.73575 5.75349 5.75847 5.76582 5.78374 5.79497 5.81609 5.84151 5.84239 5.86104 5.94256 5.97655 6.04000 6.18960 6.28206 6.28718 6.34138 6.37938 6.46800 6.72754 6.88047 7.13046 7.26224 7.26815 7.27053 7.29804 7.32776 7.34228 7.35005 7.38450 7.41121 7.61042 7.67090 7.76680 7.89508 7.90988 7.91708 7.92695 7.93217 7.95185 7.98218 8.06111 8.10136 8.11750 8.25584 8.28118 8.31940 8.37224 10.41220 10.61103 10.78378 11.15849 11.31542 14.13334 14.22948 14.26294 14.36539 14.38105 14.39740 14.40002 14.41094 14.41658 14.44254 14.45180 14.47416 14.48976 14.49607 14.52419 14.67293 14.67608 14.79576 14.82490 14.86830 14.88810 15.05797 15.07619 17.51232 17.76051 17.90077 24.25047 24.25984 24.27777 24.36972 25.14005 36.15145 50.09505 50.14035 50.15374 50.42688 164.35557 189.35463 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 S P O O O O N C C C C C H H H H H H H H H H H H -0.466177 1.181105 -0.407550 -0.494801 -0.680433 -0.854120 -0.691375 -0.380997 0.941921 -0.184692 -0.101379 -0.073180 0.197411 0.207158 0.275160 0.171488 0.176892 0.177559 0.166871 0.178998 0.177289 0.154925 0.167127 0.160804 -0.00000 3.8410 2.9236 3.0014 5.6841 -84.4410 -72.7411 -93.8236 -9.1914 -9.1638 -6.2427 -0.7725 10.9275 -10.1550 -9.1914 -9.1638 -6.2427 104.8222 28.9203 -0.9185 -1.6934 22.3209 37.9427 2.7097 5.5329 1.4616 4.1344 -2072.7150 -910.3491 -383.3685 -132.3475 -50.0349 23.5000 -29.2737 -18.0822 -14.3354 -516.4382 -449.6482 -223.1082 -23.9907 -19.9246 -15.0407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-05-16T00:00:00.000 0 Single Point Omethoate CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.3734468 RMSD=7.703e-09 Dipole=1.4040773,1.4003854,1.0336739 Quadrupole=0.6704297,5.5168001,-6.1872298,-8.0509583,-5.332482,-6.9634119 PG=C01 [X(C5H12N1O4P1S1)] 0 0.4872653656 -1.662728743 -0.3548284378 0 1.1128335154 0.3011065747 0.0809648158 0 0.437295681 1.1751452192 -1.0742274227 0 2.6613372498 0.3307745157 -0.3303684631 0 0.8090809088 0.7447869139 1.4746418539 0 -2.8979131482 -1.2519449591 -0.7184642447 0 -2.2395158338 0.3595373847 0.7377472416 0 -1.0264142336 -1.7394587802 0.716572232 0 -2.1463555915 -0.8596387883 0.1795984764 0 0.3852028974 2.6285560623 -0.9724488841 0 3.6905526044 -0.129639901 0.5928481759 0 -3.1491781657 1.3756975128 0.226822737 0 -1.3393901175 -2.7816580321 0.6585550703 0 -0.7450581901 -1.5011219657 1.7413561818 0 -1.5366638936 0.6373572742 1.4103250456 0 -0.1427339912 2.9633579146 -1.8628141987 0 1.3953699152 3.0421291036 -0.956952075 0 -0.1624722614 2.9236135574 -0.0762802843 0 4.6326125456 -0.0146828815 0.0607413834 0 3.5323059766 -1.1798630015 0.8467610413 0 3.6862832336 0.4855314763 1.4933612983 0 -4.1802578336 1.0174702024 0.254771304 0 -2.900268189 1.6387016589 -0.8056190971 0 -3.0645073985 2.2621321367 0.854301058