Gaussian 16 GINC-HAMILTON19 APULGAR Optimization Omethoate CONF51 water 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=Water) 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:-.7475,1.6864,.1401;1.1408,.8891,-.1742;1.25,.8881,-1.7589;1.0836,-.6732,.1477;2.1361,1.6687,.5958;-2.2789,-1.8621,-.6591;-1.9425,-.874,1.3357;-1.789,.4546,-.7046;-1.9983,-.869,.0054;2.345,.2267,-2.4201;1.3735,-1.155,1.4684;-2.0693,-2.0929,2.1004;-2.7628,.9369,-.821;-1.4093,.2668,-1.707;-1.6245,-.0478,1.8169;3.299,.4642,-1.9495;2.3556,.5918,-3.4433;2.1961,-.8517,-2.4245;2.4423,-1.0961,1.6692;1.0599,-2.1944,1.4952;.8317,-.6013,2.2353;-1.407,-2.8731,1.7277;-3.0903,-2.4725,2.0872;-1.8,-1.8823,3.1306; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6246010/Gau-1919014.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6246010/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/water/CONF51/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Omethoate CONF51 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 2.0737 1.8208 1.5885 1.5961 1.4803 1.44 1.4354 1.2274 1.3315 1.4445 1.0077 1.5166 1.093 1.0882 1.0899 1.0864 1.0887 1.0891 1.086 1.09 1.0891 1.0894 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 100.9778 102.3576 108.2488 109.3229 101.718 118.231 115.7661 120.7044 120.4553 121.8973 119.1665 117.8223 116.8847 105.105 110.1567 108.1767 109.1908 106.7935 123.1937 118.9656 117.7233 111.5422 106.5894 110.6601 108.9598 109.7125 109.2955 110.4644 106.5995 112.1138 109.3043 109.3028 108.9833 111.7084 111.7034 108.4805 108.4334 108.2367 108.16 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 61.0184 -45.9091 -172.8262 75.1049 -164.9539 -50.254 -170.9042 -59.0135 68.9567 -91.0338 161.5967 32.0618 -45.7321 -164.5534 76.7074 -73.588 167.7629 48.5851 6.8011 -177.1844 174.4698 -9.5157 49.7859 -71.8665 169.0085 -118.0412 120.3063 1.1814 -155.5331 28.2787 86.1744 -90.0139 -29.6918 154.1199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1061.4445365039 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= 1.70D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Berny optimization. local minimum Step number 20 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00115 0.00753 0.01009 0.01368 0.01738 0.02033 0.03182 0.03380 0.03608 0.04608 0.05956 0.07022 0.07533 0.07780 0.10206 0.10250 0.10734 0.10798 0.11979 0.12951 0.13538 0.13890 0.15089 0.15210 0.15616 0.15769 0.15991 0.15998 0.16034 0.16112 0.16194 0.16398 0.17905 0.19105 0.20628 0.21433 0.22682 0.23461 0.24532 0.24780 0.25394 0.26055 0.28694 0.31909 0.34551 0.34848 0.34869 0.34880 0.34895 0.34936 0.35044 0.35180 0.35260 0.35313 0.35628 0.37839 0.38396 0.39918 0.46421 0.50369 0.52813 0.57318 0.59352 0.83762 0.92332 -3.25581811e-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 3.97280 3.49503 3.01479 3.03169 2.82076 2.76369 2.75342 2.34461 2.52763 2.75661 1.90981 2.88156 2.06511 2.05571 2.06107 2.05468 2.05953 2.05970 2.05412 2.06171 2.06457 2.06229 2.05661 1.74530 1.79222 1.89712 1.92922 1.77036 2.05199 2.00406 2.12269 2.11812 2.12553 2.06619 2.05899 2.05103 1.82448 1.90705 1.89232 1.89180 1.89127 2.14649 2.06922 2.06567 1.92217 1.83962 1.91302 1.92380 1.93498 1.92804 1.91317 1.84347 1.93240 1.92803 1.92626 1.91902 1.93436 1.93132 1.89143 1.89775 1.90566 1.90296 0.98784 -0.87792 -3.09232 1.23930 -2.94584 -0.92460 -2.94227 -0.98085 1.21953 -1.53415 2.86830 0.63658 -0.96591 -3.04070 1.16739 -1.16348 3.04239 0.96570 0.14160 -3.06536 3.00658 -0.20038 0.98040 -1.12636 3.07117 -1.88567 2.29076 0.20511 -2.60893 0.59508 1.61215 -1.46702 -0.43738 2.76664 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 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 0.00001 -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 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00002 -0.00003 0.00005 -0.00006 -0.00002 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00005 0.00005 0.00007 -0.00006 0.00000 -0.00004 -0.00001 -0.00016 -0.00009 0.00004 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00003 0.00002 0.00005 -0.00007 -0.00004 -0.00001 0.00002 -0.00000 0.00003 -0.00001 0.00005 0.00003 0.00002 -0.00005 -0.00005 0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00003 -0.00003 -0.00018 -0.00022 -0.00022 -0.00014 -0.00012 -0.00015 0.00000 0.00009 0.00006 0.00033 0.00025 0.00030 -0.00033 -0.00031 -0.00030 0.00048 0.00050 0.00046 0.00010 0.00013 0.00000 0.00003 -0.00025 -0.00026 -0.00026 -0.00015 -0.00017 -0.00017 0.00036 0.00033 0.00036 0.00033 0.00037 0.00035 -0.00003 -0.00003 0.00006 0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00008 -0.00004 -0.00004 -0.00016 -0.00014 -0.00011 -0.00015 -0.00016 -0.00018 -0.00006 -0.00003 -0.00004 0.00038 0.00037 0.00038 -0.00001 -0.00002 -0.00000 0.00007 0.00009 0.00003 0.00005 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00003 0.00018 0.00017 0.00016 0.00015 0.00015 0.00014 -0.00006 -0.00005 0.00011 0.00006 -0.00001 0.00006 -0.00007 -0.00003 0.00005 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00007 -0.00004 -0.00003 -0.00001 -0.00002 -0.00019 -0.00005 0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00006 -0.00005 -0.00002 -0.00002 -0.00001 0.00000 0.00004 0.00000 0.00005 0.00002 0.00002 -0.00004 -0.00005 -0.00001 0.00001 0.00004 -0.00000 -0.00001 -0.00001 -0.00002 -0.00026 -0.00026 -0.00026 -0.00030 -0.00026 -0.00027 -0.00015 -0.00007 -0.00012 0.00026 0.00022 0.00026 0.00005 0.00007 0.00008 0.00047 0.00048 0.00046 0.00017 0.00022 0.00003 0.00008 -0.00026 -0.00028 -0.00027 -0.00012 -0.00014 -0.00014 0.00054 0.00050 0.00052 0.00048 0.00053 0.00048 3.97274 3.49498 3.01490 3.03175 2.82075 2.76375 2.75335 2.34458 2.52767 2.75659 1.90981 2.88157 2.06511 2.05571 2.06107 2.05469 2.05953 2.05972 2.05413 2.06172 2.06458 2.06231 2.05662 1.74533 1.79226 1.89719 1.92918 1.77033 2.05198 2.00404 2.12251 2.11807 2.12554 2.06615 2.05898 2.05104 1.82448 1.90706 1.89235 1.89177 1.89126 2.14649 2.06928 2.06562 1.92215 1.83960 1.91301 1.92381 1.93501 1.92805 1.91322 1.84350 1.93242 1.92799 1.92620 1.91901 1.93437 1.93136 1.89143 1.89774 1.90564 1.90294 0.98759 -0.87819 -3.09258 1.23900 -2.94610 -0.92487 -2.94242 -0.98092 1.21941 -1.53389 2.86851 0.63684 -0.96586 -3.04063 1.16747 -1.16301 3.04286 0.96616 0.14177 -3.06514 3.00661 -0.20030 0.98014 -1.12664 3.07090 -1.88579 2.29062 0.20497 -2.60839 0.59558 1.61267 -1.46654 -0.43685 2.76712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.001369 0.000487 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.619826e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.1023 1.8495 1.5954 1.6043 1.4927 1.4625 1.457 1.2407 1.3376 1.4587 1.0106 1.5249 1.0928 1.0878 1.0907 1.0873 1.0899 1.0899 1.087 1.091 1.0925 1.0913 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 99.9981 102.6869 108.6969 110.5362 101.4343 117.5704 114.824 121.6213 121.3593 121.7838 118.3838 117.9717 117.5155 104.5353 109.2661 108.4219 108.3923 108.3617 122.9849 118.5578 118.3544 110.1322 105.4024 109.6078 110.2258 110.866 110.4688 109.6165 105.6233 110.7183 110.4681 110.3663 109.9516 110.8306 110.6565 108.3712 108.7331 109.1861 109.0317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 56.5992 -50.3013 -177.1766 71.0067 -168.7843 -52.9759 -168.5799 -56.1985 69.8742 -87.9003 164.3414 36.4736 -55.3424 -174.2191 66.8867 -66.6624 174.3158 55.3305 8.1131 -175.6322 172.2642 -11.4811 56.1729 -64.5355 175.9653 -108.0408 131.2508 11.7517 -149.4808 34.0957 92.3696 -84.0539 -25.0597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0248513238 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:-.7475,1.6864,.1401;1.1408,.8891,-.1742;1.25,.8881,-1.7589;1.0836,-.6732,.1477;2.1361,1.6687,.5958;-2.2789,-1.8621,-.6591;-1.9425,-.874,1.3357;-1.7889,.4546,-.7046;-1.9983,-.869,.0054;2.345,.2267,-2.4201;1.3735,-1.155,1.4684;-2.0693,-2.0929,2.1004;-2.7628,.9369,-.821;-1.4093,.2668,-1.707;-1.6245,-.0478,1.8169;3.2989,.4642,-1.9495;2.3556,.5918,-3.4433;2.1961,-.8517,-2.4245;2.4423,-1.0961,1.6692;1.0599,-2.1944,1.4952;.8317,-.6013,2.2353;-1.407,-2.8731,1.7277;-3.0903,-2.4725,2.0872;-1.8,-1.8823,3.1306; 0.000000 2.073684 0.000000 2.869403 1.588511 0.000000 2.986747 1.596115 2.469984 0.000000 2.919385 1.480275 2.634231 2.606322 0.000000 3.946635 4.415726 4.607254 3.656629 5.790795 0.000000 3.068078 3.859401 4.782675 3.257145 4.862858 2.251386 0.000000 1.820831 3.008926 3.245740 3.201576 4.309382 2.368432 2.439592 0.000000 2.848312 3.602367 4.092902 3.091371 4.886857 1.227397 1.331476 1.516583 0.000000 4.271856 2.633064 1.440016 2.999122 3.349461 5.370722 5.805193 4.481558 5.093878 0.000000 3.786357 2.632601 3.821734 1.435424 3.052273 4.285566 3.330504 4.161000 3.686571 4.239567 0.000000 4.457944 4.936671 5.899072 3.971058 5.839378 2.777097 1.444542 3.799588 2.427374 6.730655 3.623728 0.000000 2.355245 3.957178 4.121312 4.280880 5.151915 2.845120 2.933136 1.092961 2.128083 5.399220 5.169756 4.265587 0.000000 2.421825 3.039771 2.731481 3.246301 4.454028 2.527145 3.292975 1.088222 2.137583 3.821663 4.455225 4.527737 1.751020 0.000000 2.566771 3.534032 4.682505 3.242157 4.310382 3.138632 1.007676 2.576371 2.023854 5.812506 3.214884 2.112081 3.037080 3.544523 0.000000 4.715262 2.826615 2.100992 3.255700 3.046594 6.179722 6.328969 5.237981 5.801670 1.089919 4.243990 7.194316 6.184035 4.718655 6.220025 0.000000 4.864982 3.500185 2.036488 4.014183 4.185982 5.937346 6.592502 4.969569 5.743145 1.086417 5.304825 7.584209 5.761449 4.158746 6.627280 1.771346 0.000000 4.656546 3.034425 2.089266 2.808147 3.934246 4.915554 5.591704 4.532630 4.847361 1.088651 3.990437 6.341020 5.510073 3.842476 5.764816 1.781439 1.774008 0.000000 4.500531 3.005437 4.136523 2.083201 2.981585 5.319517 4.403044 5.093418 4.747439 4.299070 1.089097 4.640420 6.117766 5.300121 4.202334 4.032783 5.384644 4.108398 0.000000 4.490407 3.507322 4.486413 2.032346 4.109809 3.987399 3.283840 4.469100 3.650864 4.779463 1.085972 3.188792 5.457407 4.733840 3.452243 4.893605 5.816439 4.296278 1.774107 0.000000 3.481003 2.850003 4.283405 2.103970 3.089075 4.432030 2.929128 4.077487 3.612868 4.964764 1.090048 3.264730 4.962615 4.617123 2.552342 4.973456 5.999389 4.861899 1.777414 1.771349 0.000000 4.872782 4.925644 5.776052 3.679499 5.870417 2.734767 2.106356 4.139500 2.707765 6.394539 3.278679 1.089118 4.780112 4.653576 2.835085 6.841375 7.273336 5.857332 4.240026 2.569099 3.229557 0.000000 5.155220 5.858007 6.702603 4.941717 6.832896 2.927980 2.106509 4.249197 2.845608 7.559362 4.695082 1.089396 4.493131 4.972447 2.846205 8.108096 8.344710 7.136376 5.716516 4.201454 4.348001 1.767285 0.000000 4.773534 5.220192 6.394167 4.321407 5.875989 3.819880 2.063672 4.491129 3.291342 7.241487 3.655465 1.085384 4.948714 5.307892 2.263214 7.570481 8.161263 6.920214 4.555257 3.309197 3.060731 1.761847 1.761219 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:.155,-1.1096,-1.4126;1.4043,.178,-.3725;2.111,-.7971,.6635;.5045,1.0777,.5911;2.2558,.916,-1.3323;-2.4014,-.9059,1.5873;-2.4549,.1474,-.4018;-.9147,-1.7152,-.0693;-1.9759,-.7616,.4451;2.9301,-.2729,1.7255;-.0074,2.3403,.1393;-3.4232,1.1376,.0086;-1.4169,-2.5949,-.4798;-.3087,-2.0603,.7661;-2.0058,.2707,-1.2954;3.6133,.4947,1.3624;3.5094,-1.1072,2.1111;2.3109,.1342,2.523;.7894,3.0818,.0991;-.7512,2.6518,.8667;-.4793,2.265,-.8404;-3.1156,1.6483,.9201;-4.4049,.696,.1757;-3.5147,1.8771,-.7806; 1.0788274 0.5133941 0.4868911 -88.87266 -77.20037 -19.17185 -19.17136 -19.11198 -19.10711 -14.34721 -10.28812 -10.22496 -10.22452 -10.21934 -10.19482 -7.96041 -6.68319 -5.92396 -5.92031 -5.91445 -4.84544 -4.84480 -4.84372 -1.10831 -1.06142 -1.05804 -1.00060 -0.94011 -0.82348 -0.74819 -0.71988 -0.70828 -0.67879 -0.59745 -0.58429 -0.53549 -0.53005 -0.50770 -0.49776 -0.47928 -0.47492 -0.46345 -0.45569 -0.45330 -0.44013 -0.42363 -0.41707 -0.39482 -0.38342 -0.37925 -0.36704 -0.36471 -0.34716 -0.32839 -0.32157 -0.31989 -0.29624 -0.27595 -0.26676 -0.01121 -0.00928 0.00568 0.01159 0.01690 0.02653 0.03464 0.03930 0.04429 0.04644 0.05099 0.05549 0.06138 0.06838 0.07023 0.07738 0.08396 0.08547 0.08988 0.09877 0.09964 0.10585 0.10987 0.11112 0.11822 0.12063 0.12574 0.13305 0.14336 0.14688 0.14915 0.15132 0.16643 0.17084 0.17133 0.17628 0.18119 0.19152 0.19495 0.20040 0.21034 0.21242 0.21789 0.22551 0.22742 0.23606 0.23796 0.24260 0.25458 0.26066 0.26357 0.26584 0.27019 0.27543 0.27689 0.28060 0.29112 0.29375 0.30340 0.30727 0.31597 0.31758 0.32593 0.33250 0.33483 0.34496 0.34570 0.35158 0.35874 0.35962 0.37138 0.38199 0.40021 0.40524 0.41535 0.43676 0.44418 0.46362 0.46800 0.48467 0.49424 0.50680 0.52080 0.52597 0.54365 0.56013 0.56597 0.58474 0.59345 0.60165 0.60973 0.61415 0.62239 0.63304 0.64475 0.64973 0.66556 0.67637 0.68783 0.69457 0.70747 0.71971 0.72520 0.73649 0.74460 0.75060 0.76889 0.77340 0.79600 0.81953 0.84138 0.85712 0.86425 0.87947 0.89571 0.91754 0.92248 0.94850 0.95431 0.98651 1.00213 1.02338 1.03002 1.04771 1.05431 1.07708 1.09414 1.10097 1.12115 1.12695 1.13678 1.13933 1.16192 1.17236 1.18487 1.19505 1.20575 1.24169 1.24726 1.25539 1.26535 1.29102 1.31485 1.34912 1.36108 1.37781 1.41199 1.45319 1.46508 1.47085 1.49191 1.53199 1.53918 1.54747 1.55741 1.56724 1.57578 1.58211 1.59437 1.60232 1.61161 1.64312 1.65000 1.65693 1.66896 1.67868 1.68076 1.69390 1.70802 1.71938 1.72729 1.74039 1.74995 1.75603 1.79145 1.79776 1.81017 1.83619 1.86750 1.87704 1.91919 1.92582 1.94893 1.95811 1.97020 2.02992 2.06235 2.06692 2.08738 2.12042 2.13391 2.14259 2.16147 2.17347 2.19314 2.20485 2.22753 2.30168 2.37268 2.43214 2.44747 2.45177 2.48211 2.49008 2.49541 2.50534 2.51276 2.52525 2.53440 2.54769 2.56449 2.58310 2.59442 2.60166 2.61456 2.64775 2.67591 2.71437 2.73568 2.78305 2.79008 2.80695 2.82408 2.84050 2.85954 2.86537 2.87426 2.88988 2.90792 2.92724 2.94241 2.95672 2.98399 3.00370 3.01772 3.03146 3.06079 3.06664 3.10034 3.11754 3.13059 3.18485 3.25656 3.30213 3.34624 3.40396 3.43631 3.57597 3.60493 3.66137 3.76718 3.77394 3.78738 3.79257 3.81059 3.82253 3.84130 3.90733 3.98502 3.98837 4.04617 4.12691 4.85056 4.96086 4.99522 5.01309 5.02464 5.06437 5.08297 5.11878 5.15512 5.22499 5.24708 5.46277 5.50567 5.75940 7.26213 7.94002 13.94912 13.97379 14.09636 17.33922 17.44451 17.45894 23.84237 23.88845 23.91146 23.93511 23.95427 35.61193 49.87514 49.88823 49.91899 50.00760 163.36651 189.12593 1-A. -2.0608 2.4247 -0.1054 3.1839 -88.3160 -77.7129 -95.1543 -9.9246 26.2099 5.5089 -1.2549 9.3482 -8.0933 -9.9246 26.2099 5.5089 4.9092 14.6352 6.6427 -15.2391 14.3785 12.0786 17.6408 5.1329 2.0784 -3.7105 -1978.4877 -712.2745 -640.6062 -103.0067 191.7214 4.3214 8.1219 91.3690 10.8206 -469.8730 -478.7870 -244.5203 34.4024 31.9733 -42.3787 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:-.7167,1.7877,.2063;1.1677,.9272,-.1518;1.2162,.84,-1.7441;1.1091,-.6248,.2501;2.2395,1.7111,.5301;-2.1529,-1.7835,-.7821;-1.961,-.901,1.2963;-1.7978,.5691,-.6693;-1.9603,-.8094,-.0381;2.2518,.0761,-2.439;1.3885,-1.067,1.61;-2.017,-2.1894,1.978;-2.7786,1.0497,-.7065;-1.4407,.4399,-1.6887;-1.6803,-.0923,1.8335;3.2407,.4149,-2.1278;2.1002,.2795,-3.4962;2.1228,-.9863,-2.233;2.4365,-.8832,1.8464;1.1779,-2.1334,1.6202;.7426,-.5531,2.3234;-1.1977,-2.8359,1.6548;-2.963,-2.6931,1.7721;-1.9336,-2.0148,3.0489; 0.000000 2.102313 0.000000 2.904841 1.595360 0.000000 3.025863 1.604301 2.476640 0.000000 2.974811 1.492683 2.641524 2.610104 0.000000 3.974060 4.332587 4.377023 3.612233 5.764230 0.000000 3.156865 3.902297 4.729586 3.255123 5.005346 2.266143 0.000000 1.849490 3.031573 3.211340 3.274275 4.363750 2.381890 2.459993 0.000000 2.889915 3.579547 3.964934 3.088377 4.930885 1.240715 1.337562 1.524857 0.000000 4.328842 2.670322 1.462483 3.004678 3.389485 5.060048 5.714367 4.446798 4.928454 0.000000 3.814737 2.670150 3.862123 1.457048 3.099684 4.333290 3.368263 4.245625 3.741317 4.294870 0.000000 4.543983 4.938786 5.786547 3.899433 5.952095 2.793125 1.458737 3.829620 2.443848 6.547066 3.604541 0.000000 2.372626 3.986975 4.132656 4.339693 5.210316 2.902395 2.912880 1.092807 2.138364 5.408701 5.216483 4.275333 0.000000 2.435506 3.066442 2.687375 3.375475 4.481311 2.504524 3.313471 1.087833 2.134323 3.785429 4.599665 4.548673 1.768214 0.000000 2.666641 3.618259 4.696534 3.251314 4.507239 3.150372 1.010625 2.591418 2.023768 5.808886 3.227633 2.128900 2.993663 3.570239 0.000000 4.795113 2.909292 2.103909 3.358433 3.121964 5.977802 6.364968 5.247601 5.737215 1.090670 4.426893 7.161181 6.217280 4.701955 6.337542 0.000000 4.890630 3.531881 2.041013 3.979349 4.275523 5.450783 6.391795 4.823894 5.443523 1.087292 5.328534 7.281061 5.672616 3.978782 6.544939 1.786541 0.000000 4.659218 2.984127 2.096761 2.706282 3.863163 4.584994 5.398175 4.498446 4.639023 1.089858 3.913309 6.026388 5.522641 3.876737 5.639048 1.795585 1.788511 0.000000 4.446033 2.980042 4.165369 2.092201 2.915821 5.364958 4.431827 5.135016 4.784275 4.395338 1.089948 4.642976 6.119753 5.411181 4.192121 4.257469 5.478069 4.092730 0.000000 4.578643 3.536557 4.490033 2.039022 4.134593 4.121660 3.387668 4.626076 3.788322 4.744638 1.086992 3.215349 5.585648 4.942461 3.518619 4.979548 5.731539 4.129812 1.788332 0.000000 3.477270 2.915269 4.325412 2.106667 3.253170 4.420620 2.912929 4.082842 3.598347 5.035237 1.091010 3.226758 4.914059 4.674379 2.514470 5.195227 6.033623 4.780496 1.790526 1.783589 0.000000 4.869059 4.797886 5.557953 3.490405 5.809785 2.821133 2.110682 4.166051 2.748501 6.094020 3.133588 1.092521 4.813820 4.687140 2.791435 6.676402 6.864027 5.437021 4.130020 2.477531 3.069632 0.000000 5.251265 5.819838 6.504711 4.814100 6.928527 2.829808 2.107619 4.237966 2.798320 7.252235 4.648226 1.091318 4.492888 4.910262 2.900564 7.959509 7.888440 6.694687 5.695245 4.181303 4.314457 1.774939 0.000000 4.901124 5.340264 6.406543 4.361588 6.135240 3.844319 2.076788 4.529968 3.314162 7.211548 3.742412 1.088313 4.920191 5.358553 2.288540 7.712012 8.023405 6.738775 4.671710 3.425954 3.134482 1.777507 1.774822 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:.197,-1.1056,-1.5002;1.4177,.175,-.3646;2.0088,-.8016,.7499;.4792,1.1323,.5166;2.3901,.888,-1.2446;-2.2831,-.9279,1.5999;-2.4843,.1371,-.3903;-.9184,-1.7475,-.1719;-1.942,-.7822,.4159;2.7265,-.2886,1.9163;-.0174,2.3981,-.0069;-3.3991,1.1561,.1123;-1.4547,-2.5762,-.6407;-.3157,-2.1458,.6415;-2.0751,.2764,-1.3038;3.5586,.3407,1.5983;3.0977,-1.1681,2.4368;2.0393,.2689,2.5525;.8156,3.0859,-.1527;-.6983,2.7806,.7491;-.5516,2.2445,-.9457;-2.936,1.7306,.918;-4.3152,.6987,.4898;-3.649,1.827,-.7074; 1.0253481 0.5177450 0.4946265 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= 1.86D-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 -8.10773284e-01 9.53969583e-01 -4.14611456e-02 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 -0.004009623 0.011467825 0.004377235 -0.008336619 -0.000485611 -0.003136852 -0.002886367 0.002769527 -0.000865650 0.000644601 -0.001345610 -0.005971731 0.011570501 0.004924352 0.005575742 -0.003723425 -0.015303386 -0.010431510 -0.000129837 0.000879756 0.003294465 -0.003789166 -0.000349799 -0.006233165 0.001575469 0.012116246 0.004227939 0.009575928 -0.005313734 -0.008109023 0.002352166 -0.006923074 0.011726358 -0.000462536 -0.005790064 0.006241495 -0.000608748 -0.000015053 0.000925672 0.001218498 -0.001225730 0.000040139 0.001029549 0.002193535 0.000305068 0.000368160 0.001271393 0.001564570 -0.001172676 0.001295947 -0.000950411 -0.001957140 -0.001375599 0.001419753 0.001474828 0.001033025 -0.001254430 -0.001041581 -0.001202355 -0.001057453 -0.001458177 0.001588054 -0.000524674 0.001471821 -0.000666219 -0.002259525 -0.002289410 -0.000460770 -0.001294168 0.000583785 0.000917341 0.002390155 0.015303386 0.004698917 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1293.29505728392 -1293.29505860623 -0.000001322305 -1293.29505861415 -0.000000007919 -1293.29505862251 -0.000000008367 -1293.29505862289 -0.000000000382 -1293.29505862296 -0.000000000065 -1293.29505862299 -0.000000000031 -1293.29505862 7 1.290036767581e+03 -5.166599720336e+03 1.528200596661e+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) PT39680.700S 2024-05-16T19:53:23.000 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 -0.044001 0.352697 -0.267014 -0.296658 -0.320684 -0.493374 -0.157129 -0.519560 0.126358 -0.293350 -0.313214 -0.309916 0.271889 0.277718 0.308989 0.195432 0.187686 0.187721 0.200797 0.188901 0.197849 0.170150 0.175501 0.173213 -0.00000 -88.87621 -77.20262 -19.16986 -19.16983 -19.11190 -19.10843 -14.34949 -10.29144 -10.22715 -10.22643 -10.22251 -10.19750 -7.96287 -6.68430 -5.92649 -5.92298 -5.91685 -4.84664 -4.84600 -4.84485 -1.09986 -1.05498 -1.04917 -0.99470 -0.93639 -0.81714 -0.74457 -0.71874 -0.70719 -0.67790 -0.59526 -0.58128 -0.52966 -0.52632 -0.50333 -0.49443 -0.47757 -0.47096 -0.46123 -0.45336 -0.44949 -0.43938 -0.42134 -0.41519 -0.39642 -0.38365 -0.38113 -0.36545 -0.36448 -0.34595 -0.32708 -0.32128 -0.31860 -0.29481 -0.27583 -0.26857 -0.01800 -0.01616 0.00494 0.00923 0.01625 0.02417 0.03320 0.03794 0.04353 0.04601 0.05008 0.05472 0.06030 0.06526 0.07068 0.07586 0.08299 0.08513 0.08752 0.09689 0.09982 0.10322 0.10772 0.11072 0.11679 0.12005 0.12448 0.13293 0.14324 0.14371 0.14540 0.15137 0.16401 0.16771 0.16937 0.17731 0.18428 0.18925 0.19172 0.19568 0.20636 0.21227 0.21572 0.22120 0.22603 0.23095 0.23589 0.23989 0.25241 0.26043 0.26187 0.26457 0.26725 0.27465 0.27556 0.28228 0.29024 0.29339 0.30306 0.30791 0.31438 0.31578 0.32808 0.33176 0.33380 0.34439 0.34625 0.34887 0.35683 0.36396 0.37235 0.38813 0.39780 0.40183 0.41269 0.42536 0.44274 0.45911 0.46471 0.48622 0.49312 0.49869 0.50694 0.53105 0.53703 0.55296 0.55748 0.58649 0.59784 0.59950 0.61089 0.61286 0.62319 0.63728 0.64380 0.65312 0.65869 0.66868 0.68920 0.69092 0.70666 0.71564 0.72359 0.73070 0.74097 0.74802 0.76242 0.76781 0.79293 0.82807 0.83453 0.85340 0.86124 0.88006 0.88112 0.91274 0.92782 0.94373 0.94463 0.98479 1.00034 1.01268 1.03183 1.04282 1.06277 1.07050 1.08421 1.09979 1.11545 1.12265 1.13378 1.13988 1.15675 1.16971 1.18569 1.19835 1.20860 1.24316 1.24675 1.25626 1.26740 1.28629 1.30835 1.35143 1.36739 1.39270 1.40957 1.44708 1.45949 1.46637 1.49358 1.53769 1.54117 1.54684 1.55038 1.56250 1.57399 1.58234 1.59021 1.59786 1.60463 1.63282 1.64366 1.65128 1.65412 1.67175 1.67397 1.68637 1.70057 1.72758 1.73318 1.73800 1.74414 1.75357 1.78911 1.80113 1.80542 1.83287 1.86427 1.86836 1.90024 1.92312 1.93242 1.94930 1.96356 1.99898 2.03702 2.04467 2.08011 2.10295 2.13061 2.13915 2.15444 2.16446 2.18231 2.20279 2.22672 2.29435 2.36901 2.43382 2.44452 2.45141 2.47828 2.48863 2.49280 2.50643 2.51333 2.52022 2.52701 2.55051 2.56337 2.57917 2.59746 2.60511 2.61666 2.63047 2.66441 2.70217 2.72977 2.76614 2.77609 2.81470 2.82003 2.83904 2.85047 2.86251 2.86945 2.88493 2.89414 2.90440 2.93653 2.94450 2.96307 2.98734 3.00356 3.02028 3.04927 3.05936 3.08353 3.09938 3.10781 3.16193 3.23928 3.27638 3.32946 3.37495 3.42396 3.55734 3.57968 3.63396 3.76605 3.77725 3.78570 3.79220 3.80718 3.82003 3.82979 3.89535 3.96667 3.98049 4.02173 4.11967 4.82957 4.93656 5.00035 5.00903 5.02449 5.06540 5.07812 5.11563 5.15260 5.22138 5.23702 5.43322 5.47122 5.74981 7.25148 7.92054 13.94696 13.95806 14.07733 17.33294 17.43899 17.44753 23.82393 23.86460 23.90021 23.92416 23.93862 35.59720 49.87156 49.88754 49.91561 49.99304 163.35254 189.10496 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 -0.006319 0.326405 -0.296045 -0.303726 -0.344392 -0.488772 -0.143283 -0.540746 0.100613 -0.268514 -0.281679 -0.298981 0.271611 0.281051 0.305656 0.195808 0.189000 0.191546 0.201571 0.190662 0.195573 0.171541 0.175924 0.175494 -0.00000 -1.18859113e+00 1.01446715e+00 -1.36612235e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0211 2.5785 -0.3472 3.9870 -89.9151 -77.2412 -93.5721 -10.2501 26.1751 5.2531 -3.0056 9.6682 -6.6626 -10.2501 26.1751 5.2531 -14.3484 16.7386 8.3248 -16.1160 12.8267 15.9206 19.0804 5.5485 0.0545 -4.7120 -1945.8534 -728.9947 -676.1604 -104.3779 177.8630 3.2154 6.1862 98.3616 7.6623 -463.2984 -465.5744 -252.4090 32.6445 32.7513 -41.6493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1293.2950586 6.177E-9 1.504E-5 -1.2157813,-9.3403462,10.5561275,-13.8024061,-10.7000453,-9.3577377 C01 [X(C5H12N1O4P1S1)] -0.3652993 -0.9424271 1.1995595 0.000009625 -0.000003572 0.000002203 -0.000013046 0.000027982 0.000043507 -0.000015333 0.000002743 -0.000031785 0.000002846 -0.000033510 0.000020406 0.000011044 0.000000760 0.000026933 0.000005189 0.000011759 -0.000008320 -0.000012361 -0.000004584 0.000009639 0.000013040 0.000018526 0.000004776 0.000000273 -0.000008648 -0.000041844 0.000036793 0.000001809 0.000012025 -0.000013681 -0.000002397 -0.000013629 -0.000007308 -0.000003680 -0.000018638 0.000004109 0.000009012 -0.000003901 0.000009942 0.000006018 -0.000004210 -0.000008013 -0.000002157 -0.000007212 0.000012025 0.000007196 0.000022309 0.000017319 0.000016421 0.000013185 0.000007676 0.000008151 0.000008554 -0.000005862 -0.000009135 0.000014149 -0.000008591 -0.000010876 -0.000000640 -0.000009912 -0.000010755 0.000008639 -0.000007091 -0.000007155 -0.000017253 -0.000013030 -0.000005564 -0.000023969 -0.000015653 -0.000008342 -0.000014928 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:-.7167,1.7877,.2063;1.1677,.9272,-.1518;1.2162,.84,-1.7441;1.1091,-.6248,.2501;2.2395,1.7111,.5301;-2.1529,-1.7835,-.7821;-1.961,-.901,1.2963;-1.7978,.5691,-.6693;-1.9603,-.8094,-.0381;2.2518,.0761,-2.439;1.3885,-1.067,1.61;-2.017,-2.1894,1.978;-2.7786,1.0497,-.7065;-1.4407,.4399,-1.6887;-1.6803,-.0923,1.8335;3.2407,.4149,-2.1278;2.1002,.2795,-3.4962;2.1228,-.9863,-2.233;2.4365,-.8832,1.8464;1.1779,-2.1334,1.6202;.7426,-.5531,2.3234;-1.1977,-2.8359,1.6548;-2.963,-2.6931,1.7721;-1.9336,-2.0148,3.0489; Gaussian 16 GINC-HAMILTON19 APULGAR Optimization Omethoate CONF51 water 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:-.7167,1.7877,.2063;1.1677,.9272,-.1518;1.2162,.84,-1.7441;1.1091,-.6248,.2501;2.2395,1.7111,.5301;-2.1529,-1.7835,-.7821;-1.961,-.901,1.2963;-1.7978,.5691,-.6693;-1.9603,-.8094,-.0381;2.2518,.0761,-2.439;1.3885,-1.067,1.61;-2.017,-2.1894,1.978;-2.7786,1.0497,-.7065;-1.4407,.4399,-1.6887;-1.6803,-.0923,1.8335;3.2407,.4149,-2.1278;2.1002,.2795,-3.4962;2.1228,-.9863,-2.233;2.4365,-.8832,1.8464;1.1779,-2.1334,1.6202;.7426,-.5531,2.3234;-1.1977,-2.8359,1.6548;-2.963,-2.6931,1.7721;-1.9336,-2.0148,3.0489; Optimization Omethoate CONF51 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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/water/CONF51/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 2.1023 1.8495 1.5954 1.6043 1.4927 1.4625 1.457 1.2407 1.3376 1.4587 1.0106 1.5249 1.0928 1.0878 1.0907 1.0873 1.0899 1.0899 1.087 1.091 1.0925 1.0913 1.0883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 99.9981 102.6869 108.6969 110.5362 101.4343 117.5704 114.824 121.6213 121.3593 121.7838 118.3838 117.9717 117.5155 104.5353 109.2661 108.4219 108.3923 108.3617 122.9849 118.5578 118.3544 110.1322 105.4024 109.6078 110.2258 110.866 110.4688 109.6165 105.6233 110.7183 110.4681 110.3663 109.9516 110.8306 110.6565 108.3712 108.7331 109.1861 109.0317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 56.5992 -50.3013 -177.1766 71.0067 -168.7843 -52.9759 -168.5799 -56.1985 69.8742 -87.9003 164.3414 36.4736 -55.3424 -174.2191 66.8867 -66.6624 174.3158 55.3305 8.1131 -175.6322 172.2642 -11.4811 56.1729 -64.5355 175.9653 -108.0408 131.2508 11.7517 -149.4808 34.0957 92.3696 -84.0539 -25.0597 158.5168 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00100 0.00108 0.00133 0.00293 0.00473 0.00635 0.01195 0.02573 0.02858 0.04420 0.05259 0.05597 0.05944 0.06000 0.08246 0.08255 0.08284 0.08290 0.09012 0.09969 0.10365 0.11231 0.11791 0.12010 0.12242 0.12522 0.12962 0.13689 0.14291 0.15473 0.16374 0.16751 0.17704 0.17988 0.18637 0.18644 0.18745 0.18890 0.19065 0.21357 0.21608 0.23203 0.24040 0.30208 0.31674 0.32958 0.33351 0.33692 0.33909 0.33947 0.34019 0.34483 0.34511 0.34829 0.34972 0.35351 0.35508 0.36247 0.36779 0.38162 0.45655 0.47973 0.50932 0.57193 0.72065 Angle between quadratic step and forces= 77.28 degrees. 1 2 0.00093729 0.00000086 0.00000053 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 3.97280 3.49503 3.01479 3.03169 2.82076 2.76369 2.75342 2.34461 2.52763 2.75661 1.90981 2.88156 2.06511 2.05571 2.06107 2.05468 2.05953 2.05970 2.05412 2.06171 2.06457 2.06229 2.05661 1.74530 1.79222 1.89712 1.92922 1.77036 2.05199 2.00406 2.12269 2.11812 2.12553 2.06619 2.05899 2.05103 1.82448 1.90705 1.89232 1.89180 1.89127 2.14649 2.06922 2.06567 1.92217 1.83962 1.91302 1.92380 1.93498 1.92804 1.91317 1.84347 1.93240 1.92803 1.92626 1.91902 1.93436 1.93132 1.89143 1.89775 1.90566 1.90296 0.98784 -0.87792 -3.09232 1.23930 -2.94584 -0.92460 -2.94227 -0.98085 1.21953 -1.53415 2.86830 0.63658 -0.96591 -3.04070 1.16739 -1.16348 3.04239 0.96570 0.14160 -3.06536 3.00658 -0.20038 0.98040 -1.12636 3.07117 -1.88567 2.29076 0.20511 -2.60893 0.59508 1.61215 -1.46702 -0.43738 2.76664 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 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 0.00001 -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 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00003 0.00016 0.00012 0.00002 0.00010 -0.00007 -0.00004 0.00007 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 0.00001 0.00012 0.00004 -0.00010 0.00000 -0.00006 -0.00039 0.00000 -0.00002 -0.00006 -0.00000 -0.00009 -0.00005 0.00003 0.00007 -0.00001 0.00006 0.00001 0.00012 -0.00013 0.00003 -0.00001 -0.00009 -0.00000 0.00003 0.00004 0.00009 -0.00000 -0.00001 -0.00004 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00027 -0.00021 -0.00024 -0.00062 -0.00063 -0.00057 -0.00161 -0.00152 -0.00167 0.00018 0.00017 0.00028 0.00205 0.00204 0.00205 0.00167 0.00167 0.00169 0.00025 0.00027 -0.00008 -0.00006 -0.00030 -0.00031 -0.00030 0.00004 0.00003 0.00004 0.00119 0.00118 0.00127 0.00126 0.00117 0.00115 -0.00012 -0.00003 0.00016 0.00012 0.00002 0.00010 -0.00007 -0.00004 0.00007 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 0.00001 0.00012 0.00004 -0.00010 0.00000 -0.00006 -0.00039 0.00000 -0.00002 -0.00006 -0.00000 -0.00009 -0.00005 0.00003 0.00007 -0.00001 0.00006 0.00001 0.00012 -0.00013 0.00003 -0.00001 -0.00009 -0.00000 0.00003 0.00004 0.00009 -0.00000 -0.00001 -0.00004 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00027 -0.00021 -0.00024 -0.00062 -0.00063 -0.00057 -0.00161 -0.00152 -0.00167 0.00018 0.00017 0.00028 0.00205 0.00204 0.00205 0.00167 0.00167 0.00169 0.00025 0.00027 -0.00008 -0.00006 -0.00030 -0.00031 -0.00030 0.00004 0.00003 0.00004 0.00119 0.00118 0.00127 0.00126 0.00117 0.00115 3.97268 3.49500 3.01496 3.03181 2.82078 2.76379 2.75336 2.34457 2.52769 2.75661 1.90981 2.88159 2.06511 2.05570 2.06107 2.05469 2.05954 2.05972 2.05413 2.06172 2.06457 2.06230 2.05662 1.74534 1.79223 1.89724 1.92926 1.77027 2.05199 2.00400 2.12230 2.11812 2.12551 2.06613 2.05899 2.05094 1.82443 1.90709 1.89239 1.89179 1.89133 2.14650 2.06935 2.06555 1.92220 1.83960 1.91293 1.92380 1.93501 1.92808 1.91326 1.84347 1.93239 1.92800 1.92623 1.91900 1.93436 1.93133 1.89142 1.89775 1.90566 1.90296 0.98757 -0.87813 -3.09256 1.23868 -2.94647 -0.92517 -2.94388 -0.98236 1.21787 -1.53397 2.86847 0.63686 -0.96386 -3.03866 1.16945 -1.16181 3.04406 0.96739 0.14185 -3.06509 3.00650 -0.20044 0.98010 -1.12667 3.07087 -1.88563 2.29079 0.20514 -2.60774 0.59626 1.61342 -1.46576 -0.43621 2.76779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.002576 0.000937 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.916814e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 364 A 352 A 352 556 364 56 56 1055.0805183623 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 -0.0251443605 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.102313 0.000000 2.904841 1.595360 0.000000 3.025863 1.604301 2.476640 0.000000 2.974811 1.492683 2.641524 2.610104 0.000000 3.974060 4.332587 4.377023 3.612233 5.764230 0.000000 3.156865 3.902297 4.729586 3.255123 5.005346 2.266143 0.000000 1.849490 3.031573 3.211340 3.274275 4.363750 2.381890 2.459993 0.000000 2.889915 3.579547 3.964934 3.088377 4.930885 1.240715 1.337562 1.524857 0.000000 4.328842 2.670322 1.462483 3.004678 3.389485 5.060048 5.714367 4.446798 4.928454 0.000000 3.814737 2.670150 3.862123 1.457048 3.099684 4.333290 3.368263 4.245625 3.741317 4.294870 0.000000 4.543983 4.938786 5.786547 3.899433 5.952095 2.793125 1.458737 3.829620 2.443848 6.547066 3.604541 0.000000 2.372626 3.986975 4.132656 4.339693 5.210316 2.902395 2.912880 1.092807 2.138364 5.408701 5.216483 4.275333 0.000000 2.435506 3.066442 2.687375 3.375475 4.481311 2.504524 3.313471 1.087833 2.134323 3.785429 4.599665 4.548673 1.768214 0.000000 2.666641 3.618259 4.696534 3.251314 4.507239 3.150372 1.010625 2.591418 2.023768 5.808886 3.227633 2.128900 2.993663 3.570239 0.000000 4.795113 2.909292 2.103909 3.358433 3.121964 5.977802 6.364968 5.247601 5.737215 1.090670 4.426893 7.161181 6.217280 4.701955 6.337542 0.000000 4.890630 3.531881 2.041013 3.979349 4.275523 5.450783 6.391795 4.823894 5.443523 1.087292 5.328534 7.281061 5.672616 3.978782 6.544939 1.786541 0.000000 4.659218 2.984127 2.096761 2.706282 3.863163 4.584994 5.398175 4.498446 4.639023 1.089858 3.913309 6.026388 5.522641 3.876737 5.639048 1.795585 1.788511 0.000000 4.446033 2.980042 4.165369 2.092201 2.915821 5.364958 4.431827 5.135016 4.784275 4.395338 1.089948 4.642976 6.119753 5.411181 4.192121 4.257469 5.478069 4.092730 0.000000 4.578643 3.536557 4.490033 2.039022 4.134593 4.121660 3.387668 4.626076 3.788322 4.744638 1.086992 3.215349 5.585648 4.942461 3.518619 4.979548 5.731539 4.129812 1.788332 0.000000 3.477270 2.915269 4.325412 2.106667 3.253170 4.420620 2.912929 4.082842 3.598347 5.035237 1.091010 3.226758 4.914059 4.674379 2.514470 5.195227 6.033623 4.780496 1.790526 1.783589 0.000000 4.869059 4.797886 5.557953 3.490405 5.809785 2.821133 2.110682 4.166051 2.748501 6.094020 3.133588 1.092521 4.813820 4.687140 2.791435 6.676402 6.864027 5.437021 4.130020 2.477531 3.069632 0.000000 5.251265 5.819838 6.504711 4.814100 6.928527 2.829808 2.107619 4.237966 2.798320 7.252235 4.648226 1.091318 4.492888 4.910262 2.900564 7.959509 7.888440 6.694687 5.695245 4.181303 4.314457 1.774939 0.000000 4.901124 5.340264 6.406543 4.361588 6.135240 3.844319 2.076788 4.529968 3.314162 7.211548 3.742412 1.088313 4.920191 5.358553 2.288540 7.712012 8.023405 6.738775 4.671710 3.425954 3.134482 1.777507 1.774822 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:.197,-1.1056,-1.5002;1.4177,.175,-.3646;2.0088,-.8016,.7499;.4792,1.1323,.5166;2.3901,.888,-1.2446;-2.2831,-.9279,1.5999;-2.4843,.1371,-.3903;-.9184,-1.7475,-.1719;-1.942,-.7822,.4159;2.7265,-.2886,1.9163;-.0174,2.3981,-.0069;-3.3991,1.1561,.1123;-1.4547,-2.5762,-.6407;-.3157,-2.1458,.6415;-2.0751,.2764,-1.3038;3.5586,.3407,1.5983;3.0977,-1.1681,2.4368;2.0393,.2689,2.5525;.8156,3.0859,-.1527;-.6983,2.7806,.7491;-.5516,2.2445,-.9457;-2.936,1.7306,.918;-4.3152,.6987,.4898;-3.649,1.827,-.7074; 1.0253481 0.5177450 0.4946265 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= 1.86D-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 -1293.29505862293 -1293.29505862 1 1.290036767908e+03 -5.166599729630e+03 1.528200605628e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 9.65D+01 2.38D+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= 2.17D+01 7.17D-01. 72 vectors produced by pass 2 Test12= 2.21D-14 1.33D-09 XBig12= 2.53D-01 4.59D-02. 72 vectors produced by pass 3 Test12= 2.21D-14 1.33D-09 XBig12= 1.13D-03 3.79D-03. 72 vectors produced by pass 4 Test12= 2.21D-14 1.33D-09 XBig12= 4.10D-06 1.77D-04. 59 vectors produced by pass 5 Test12= 2.21D-14 1.33D-09 XBig12= 5.97D-09 6.52D-06. 14 vectors produced by pass 6 Test12= 2.21D-14 1.33D-09 XBig12= 8.84D-12 3.88D-07. 3 vectors produced by pass 7 Test12= 2.21D-14 1.33D-09 XBig12= 1.48D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 436 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.235 1.930 164.613 -4.424 -6.564 169.048 167.409 6.240 166.761 -5.585 -7.350 182.359 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12034.800S 2024-05-16T20:02:29.000 -88.87621 -77.20262 -19.16986 -19.16983 -19.11190 -19.10843 -14.34949 -10.29144 -10.22715 -10.22643 -10.22251 -10.19750 -7.96287 -6.68430 -5.92649 -5.92298 -5.91685 -4.84664 -4.84600 -4.84485 -1.09986 -1.05498 -1.04917 -0.99470 -0.93639 -0.81714 -0.74457 -0.71874 -0.70719 -0.67790 -0.59526 -0.58128 -0.52966 -0.52632 -0.50333 -0.49443 -0.47757 -0.47096 -0.46123 -0.45336 -0.44949 -0.43938 -0.42134 -0.41519 -0.39642 -0.38365 -0.38113 -0.36545 -0.36448 -0.34595 -0.32708 -0.32128 -0.31860 -0.29481 -0.27583 -0.26857 -0.01800 -0.01616 0.00494 0.00923 0.01625 0.02417 0.03320 0.03794 0.04353 0.04601 0.05008 0.05472 0.06030 0.06526 0.07068 0.07586 0.08299 0.08513 0.08752 0.09689 0.09982 0.10322 0.10772 0.11072 0.11679 0.12005 0.12448 0.13293 0.14324 0.14371 0.14540 0.15137 0.16401 0.16771 0.16937 0.17731 0.18428 0.18925 0.19172 0.19568 0.20636 0.21227 0.21572 0.22120 0.22603 0.23095 0.23589 0.23989 0.25241 0.26043 0.26187 0.26457 0.26725 0.27465 0.27556 0.28228 0.29024 0.29339 0.30306 0.30791 0.31438 0.31578 0.32808 0.33176 0.33380 0.34439 0.34625 0.34887 0.35683 0.36396 0.37235 0.38813 0.39780 0.40183 0.41269 0.42536 0.44274 0.45911 0.46471 0.48622 0.49312 0.49869 0.50694 0.53105 0.53703 0.55296 0.55748 0.58649 0.59784 0.59950 0.61089 0.61286 0.62319 0.63728 0.64380 0.65312 0.65869 0.66868 0.68920 0.69092 0.70666 0.71564 0.72359 0.73070 0.74097 0.74802 0.76242 0.76781 0.79293 0.82807 0.83453 0.85340 0.86124 0.88006 0.88112 0.91274 0.92782 0.94373 0.94463 0.98479 1.00034 1.01268 1.03183 1.04282 1.06277 1.07050 1.08421 1.09979 1.11545 1.12265 1.13378 1.13988 1.15675 1.16971 1.18569 1.19835 1.20860 1.24316 1.24675 1.25626 1.26740 1.28629 1.30835 1.35143 1.36739 1.39270 1.40957 1.44708 1.45949 1.46637 1.49358 1.53769 1.54117 1.54684 1.55038 1.56250 1.57399 1.58234 1.59021 1.59786 1.60463 1.63282 1.64366 1.65128 1.65412 1.67175 1.67397 1.68637 1.70057 1.72758 1.73318 1.73800 1.74414 1.75357 1.78911 1.80113 1.80542 1.83287 1.86427 1.86836 1.90024 1.92312 1.93242 1.94930 1.96356 1.99898 2.03702 2.04467 2.08011 2.10295 2.13061 2.13915 2.15444 2.16446 2.18231 2.20279 2.22672 2.29435 2.36901 2.43382 2.44452 2.45141 2.47828 2.48863 2.49280 2.50643 2.51333 2.52022 2.52701 2.55051 2.56337 2.57917 2.59746 2.60511 2.61666 2.63047 2.66441 2.70217 2.72977 2.76614 2.77609 2.81470 2.82003 2.83904 2.85047 2.86251 2.86945 2.88493 2.89414 2.90440 2.93653 2.94450 2.96307 2.98734 3.00356 3.02028 3.04927 3.05936 3.08353 3.09938 3.10781 3.16193 3.23928 3.27638 3.32946 3.37495 3.42396 3.55734 3.57968 3.63396 3.76605 3.77725 3.78570 3.79220 3.80718 3.82003 3.82979 3.89535 3.96667 3.98049 4.02173 4.11967 4.82957 4.93656 5.00035 5.00903 5.02449 5.06540 5.07812 5.11563 5.15260 5.22138 5.23702 5.43322 5.47122 5.74981 7.25148 7.92054 13.94696 13.95806 14.07733 17.33294 17.43899 17.44753 23.82393 23.86460 23.90021 23.92416 23.93862 35.59720 49.87156 49.88754 49.91561 49.99304 163.35254 189.10496 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 -0.006319 0.326405 -0.296045 -0.303726 -0.344392 -0.488772 -0.143283 -0.540746 0.100613 -0.268514 -0.281678 -0.298981 0.271611 0.281051 0.305655 0.195808 0.189000 0.191546 0.201571 0.190662 0.195573 0.171541 0.175924 0.175494 -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 -0.006319 0.326405 -0.296045 -0.303726 -0.344392 -0.488772 0.162372 0.011916 0.100613 0.307841 0.306128 0.223979 -0.00000 -1.18859047e+00 1.01446670e+00 -1.36611965e-01 1.70235250e+02 1.93008728e+00 1.64613199e+02 -4.42435350e+00 -6.56390540e+00 1.69047738e+02 -12.4966 -0.0021 -0.0011 0.0013 5.7274 15.0142 25.5472 43.7633 55.3711 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 19.0983 43.2835 55.2294 71.0071 85.4129 97.9033 112.6168 129.5832 141.7930 163.5938 180.6408 197.1520 211.7559 266.1948 289.4687 313.6743 376.3477 383.4433 425.8112 455.6981 522.1545 564.3300 597.3013 662.7136 735.0433 745.0880 786.3770 883.8968 924.4797 994.7176 1021.8357 1079.0811 1148.9083 1162.9774 1170.0460 1182.2503 1185.9938 1189.3681 1198.1468 1202.6696 1287.1179 1294.9601 1425.8442 1447.5439 1466.2080 1470.2720 1471.4092 1472.4670 1473.8945 1476.5160 1485.2858 1491.2940 1559.3123 1627.5196 3045.9693 3054.1355 3055.4667 3077.8793 3106.6555 3136.7925 3142.6879 3150.6604 3151.5740 3168.1531 3169.3136 3596.1435 4.3069 4.2372 1.8545 2.9955 1.4934 1.4472 1.3950 2.4257 2.3829 3.2987 3.7320 4.2439 4.2908 3.5986 6.0752 5.6939 9.2403 7.3915 11.6891 7.1787 1.6597 9.6772 1.9240 3.5763 7.1451 5.0465 8.5334 2.5820 2.3483 11.6589 10.0604 4.3482 1.3009 1.2548 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0.0231028 0.0287598 0.0045102 -0.0972786 0.0391581 -0.0309805 0.0870116 0.0389412 -0.1027754 -0.0352859 0.0503784 0.0482998 0.06883 -0.1023552 -0.0059381 -0.0873821 -0.0477525 0.0943603 0.01953 -0.0236613 0.0789368 0.0084804 0.112804 -0.0350862 -0.0218717 -0.02768 -0.082095 0.0472203 -0.0419617 0.0059772 0.0274278 0.0184434 0.0904517 0.1058127 0.0891241 0.041794 -0.0750747 0.0310882 0.0352459 -0.0363234 -0.0415911 0.1174833 0.0407496 0.0650738 -0.0452577 0.092915 0.0979987 -0.0227808 0.0338303 -0.0895791 -0.1163706 -0.0173988 -0.0684233 -0.006633 0.0855041 -0.0683698 0.0024905 0.0642229 0.1299045 -0.0034164 -0.0219786 -0.018269 0.0447573 -0.0468818 -0.0074737 0.0085554 -0.1120011 168.0105016|7.1279726|166.0466301|2.9836515|3.4435653|169.8390551 0.000009638 -0.000003589 0.000002214 -0.000012991 0.000028122 0.000043428 -0.000015329 0.000002723 -0.000031733 0.000002842 -0.000033563 0.000020379 0.000011005 0.000000728 0.000026925 0.000005199 0.000011802 -0.000008288 -0.000012368 -0.000004587 0.000009653 0.000013014 0.000018517 0.000004759 0.000000274 -0.000008715 -0.000041890 0.000036773 0.000001815 0.000012041 -0.000013671 -0.000002420 -0.000013550 -0.000007306 -0.000003676 -0.000018643 0.000004109 0.000009015 -0.000003900 0.000009944 0.000006021 -0.000004208 -0.000008008 -0.000002143 -0.000007202 0.000012023 0.000007193 0.000022306 0.000017321 0.000016419 0.000013185 0.000007680 0.000008153 0.000008552 -0.000005867 -0.000009132 0.000014140 -0.000008592 -0.000010874 -0.000000648 -0.000009916 -0.000010751 0.000008627 -0.000007092 -0.000007154 -0.000017253 -0.000013027 -0.000005562 -0.000023968 -0.000015652 -0.000008342 -0.000014926 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:-.7167,1.7877,.2063;1.1677,.9272,-.1518;1.2162,.84,-1.7441;1.1091,-.6248,.2501;2.2395,1.7111,.5301;-2.1529,-1.7835,-.7821;-1.961,-.901,1.2963;-1.7978,.5691,-.6693;-1.9603,-.8094,-.0381;2.2518,.0761,-2.439;1.3885,-1.067,1.61;-2.017,-2.1894,1.978;-2.7786,1.0497,-.7065;-1.4407,.4399,-1.6887;-1.6803,-.0923,1.8335;3.2407,.4149,-2.1278;2.1002,.2795,-3.4962;2.1228,-.9863,-2.233;2.4365,-.8832,1.8464;1.1779,-2.1334,1.6202;.7426,-.5531,2.3234;-1.1977,-2.8359,1.6548;-2.963,-2.6931,1.7721;-1.9336,-2.0148,3.0489; 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=Water) 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:-.7167,1.7877,.2063;1.1677,.9272,-.1518;1.2162,.84,-1.7441;1.1091,-.6248,.2501;2.2395,1.7111,.5301;-2.1529,-1.7835,-.7821;-1.961,-.901,1.2963;-1.7978,.5691,-.6693;-1.9603,-.8094,-.0381;2.2518,.0761,-2.439;1.3885,-1.067,1.61;-2.017,-2.1894,1.978;-2.7786,1.0497,-.7065;-1.4407,.4399,-1.6887;-1.6803,-.0923,1.8335;3.2407,.4149,-2.1278;2.1002,.2795,-3.4962;2.1228,-.9863,-2.233;2.4365,-.8832,1.8464;1.1779,-2.1334,1.6202;.7426,-.5531,2.3234;-1.1977,-2.8359,1.6548;-2.963,-2.6931,1.7721;-1.9336,-2.0148,3.0489; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/water/CONF51 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Omethoate CONF51 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 1055.0805183623 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 -0.0251443605 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.102313 0.000000 2.904841 1.595360 0.000000 3.025863 1.604301 2.476640 0.000000 2.974811 1.492683 2.641524 2.610104 0.000000 3.974060 4.332587 4.377023 3.612233 5.764230 0.000000 3.156865 3.902297 4.729586 3.255123 5.005346 2.266143 0.000000 1.849490 3.031573 3.211340 3.274275 4.363750 2.381890 2.459993 0.000000 2.889915 3.579547 3.964934 3.088377 4.930885 1.240715 1.337562 1.524857 0.000000 4.328842 2.670322 1.462483 3.004678 3.389485 5.060048 5.714367 4.446798 4.928454 0.000000 3.814737 2.670150 3.862123 1.457048 3.099684 4.333290 3.368263 4.245625 3.741317 4.294870 0.000000 4.543983 4.938786 5.786547 3.899433 5.952095 2.793125 1.458737 3.829620 2.443848 6.547066 3.604541 0.000000 2.372626 3.986975 4.132656 4.339693 5.210316 2.902395 2.912880 1.092807 2.138364 5.408701 5.216483 4.275333 0.000000 2.435506 3.066442 2.687375 3.375475 4.481311 2.504524 3.313471 1.087833 2.134323 3.785429 4.599665 4.548673 1.768214 0.000000 2.666641 3.618259 4.696534 3.251314 4.507239 3.150372 1.010625 2.591418 2.023768 5.808886 3.227633 2.128900 2.993663 3.570239 0.000000 4.795113 2.909292 2.103909 3.358433 3.121964 5.977802 6.364968 5.247601 5.737215 1.090670 4.426893 7.161181 6.217280 4.701955 6.337542 0.000000 4.890630 3.531881 2.041013 3.979349 4.275523 5.450783 6.391795 4.823894 5.443523 1.087292 5.328534 7.281061 5.672616 3.978782 6.544939 1.786541 0.000000 4.659218 2.984127 2.096761 2.706282 3.863163 4.584994 5.398175 4.498446 4.639023 1.089858 3.913309 6.026388 5.522641 3.876737 5.639048 1.795585 1.788511 0.000000 4.446033 2.980042 4.165369 2.092201 2.915821 5.364958 4.431827 5.135016 4.784275 4.395338 1.089948 4.642976 6.119753 5.411181 4.192121 4.257469 5.478069 4.092730 0.000000 4.578643 3.536557 4.490033 2.039022 4.134593 4.121660 3.387668 4.626076 3.788322 4.744638 1.086992 3.215349 5.585648 4.942461 3.518619 4.979548 5.731539 4.129812 1.788332 0.000000 3.477270 2.915269 4.325412 2.106667 3.253170 4.420620 2.912929 4.082842 3.598347 5.035237 1.091010 3.226758 4.914059 4.674379 2.514470 5.195227 6.033623 4.780496 1.790526 1.783589 0.000000 4.869059 4.797886 5.557953 3.490405 5.809785 2.821133 2.110682 4.166051 2.748501 6.094020 3.133588 1.092521 4.813820 4.687140 2.791435 6.676402 6.864027 5.437021 4.130020 2.477531 3.069632 0.000000 5.251265 5.819838 6.504711 4.814100 6.928527 2.829808 2.107619 4.237966 2.798320 7.252235 4.648226 1.091318 4.492888 4.910262 2.900564 7.959509 7.888440 6.694687 5.695245 4.181303 4.314457 1.774939 0.000000 4.901124 5.340264 6.406543 4.361588 6.135240 3.844319 2.076788 4.529968 3.314162 7.211548 3.742412 1.088313 4.920191 5.358553 2.288540 7.712012 8.023405 6.738775 4.671710 3.425954 3.134482 1.777507 1.774822 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:.197,-1.1056,-1.5002;1.4177,.175,-.3646;2.0088,-.8016,.7499;.4792,1.1323,.5166;2.3901,.888,-1.2446;-2.2831,-.9279,1.5999;-2.4843,.1371,-.3903;-.9184,-1.7475,-.1719;-1.942,-.7822,.4159;2.7265,-.2886,1.9163;-.0174,2.3981,-.0069;-3.3991,1.1561,.1123;-1.4547,-2.5762,-.6407;-.3157,-2.1458,.6415;-2.0751,.2764,-1.3038;3.5586,.3407,1.5983;3.0977,-1.1681,2.4368;2.0393,.2689,2.5525;.8156,3.0859,-.1527;-.6983,2.7806,.7491;-.5516,2.2445,-.9457;-2.936,1.7306,.918;-4.3152,.6987,.4898;-3.649,1.827,-.7074; 1.0253481 0.5177450 0.4946265 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= 1.86D-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 -1293.29505862301 -1293.29505862 1 1.290036767345e+03 -5.166599730223e+03 1.528200606783e+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. PT226.300S 2024-05-16T20:02:40.000 -88.87621 -77.20262 -19.16986 -19.16982 -19.11190 -19.10843 -14.34949 -10.29144 -10.22715 -10.22643 -10.22251 -10.19750 -7.96287 -6.68430 -5.92649 -5.92298 -5.91685 -4.84664 -4.84600 -4.84485 -1.09986 -1.05498 -1.04917 -0.99470 -0.93639 -0.81714 -0.74457 -0.71874 -0.70719 -0.67790 -0.59526 -0.58128 -0.52966 -0.52632 -0.50333 -0.49443 -0.47757 -0.47096 -0.46123 -0.45336 -0.44949 -0.43938 -0.42134 -0.41519 -0.39642 -0.38365 -0.38113 -0.36545 -0.36448 -0.34595 -0.32708 -0.32128 -0.31860 -0.29481 -0.27583 -0.26857 -0.01800 -0.01616 0.00494 0.00923 0.01625 0.02417 0.03320 0.03794 0.04353 0.04601 0.05008 0.05472 0.06030 0.06526 0.07068 0.07586 0.08299 0.08513 0.08752 0.09689 0.09982 0.10322 0.10772 0.11072 0.11679 0.12005 0.12448 0.13293 0.14324 0.14371 0.14540 0.15137 0.16401 0.16771 0.16937 0.17731 0.18428 0.18925 0.19172 0.19568 0.20636 0.21227 0.21572 0.22120 0.22603 0.23095 0.23589 0.23989 0.25241 0.26043 0.26187 0.26457 0.26725 0.27465 0.27556 0.28228 0.29024 0.29339 0.30306 0.30791 0.31438 0.31578 0.32808 0.33176 0.33380 0.34439 0.34625 0.34887 0.35683 0.36396 0.37235 0.38813 0.39780 0.40183 0.41269 0.42536 0.44274 0.45911 0.46471 0.48622 0.49312 0.49869 0.50694 0.53105 0.53703 0.55296 0.55748 0.58649 0.59784 0.59950 0.61089 0.61286 0.62319 0.63728 0.64380 0.65312 0.65869 0.66868 0.68920 0.69092 0.70666 0.71564 0.72359 0.73070 0.74097 0.74802 0.76242 0.76781 0.79293 0.82807 0.83453 0.85340 0.86124 0.88006 0.88112 0.91274 0.92782 0.94373 0.94463 0.98479 1.00034 1.01268 1.03183 1.04282 1.06277 1.07050 1.08421 1.09979 1.11545 1.12265 1.13378 1.13988 1.15675 1.16971 1.18569 1.19835 1.20860 1.24316 1.24675 1.25626 1.26740 1.28629 1.30835 1.35143 1.36739 1.39270 1.40957 1.44708 1.45949 1.46637 1.49358 1.53769 1.54117 1.54684 1.55038 1.56250 1.57399 1.58234 1.59021 1.59786 1.60463 1.63282 1.64366 1.65128 1.65412 1.67175 1.67397 1.68637 1.70057 1.72758 1.73318 1.73800 1.74414 1.75357 1.78911 1.80113 1.80542 1.83287 1.86427 1.86836 1.90024 1.92312 1.93242 1.94930 1.96356 1.99898 2.03702 2.04467 2.08011 2.10295 2.13061 2.13915 2.15444 2.16446 2.18231 2.20279 2.22672 2.29435 2.36901 2.43382 2.44452 2.45141 2.47828 2.48863 2.49280 2.50643 2.51333 2.52022 2.52701 2.55051 2.56337 2.57917 2.59746 2.60511 2.61666 2.63047 2.66441 2.70217 2.72977 2.76614 2.77609 2.81470 2.82003 2.83904 2.85047 2.86251 2.86945 2.88493 2.89414 2.90440 2.93653 2.94450 2.96307 2.98734 3.00356 3.02028 3.04927 3.05936 3.08353 3.09938 3.10781 3.16193 3.23928 3.27638 3.32946 3.37495 3.42396 3.55734 3.57968 3.63396 3.76605 3.77725 3.78570 3.79220 3.80718 3.82003 3.82979 3.89535 3.96667 3.98049 4.02173 4.11967 4.82957 4.93656 5.00035 5.00903 5.02449 5.06540 5.07812 5.11563 5.15260 5.22138 5.23702 5.43322 5.47122 5.74981 7.25148 7.92054 13.94696 13.95806 14.07733 17.33294 17.43899 17.44753 23.82393 23.86460 23.90021 23.92416 23.93862 35.59720 49.87156 49.88754 49.91561 49.99304 163.35254 189.10496 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 -0.006319 0.326405 -0.296045 -0.303725 -0.344392 -0.488772 -0.143283 -0.540746 0.100613 -0.268514 -0.281679 -0.298981 0.271611 0.281051 0.305655 0.195808 0.189000 0.191546 0.201571 0.190662 0.195573 0.171541 0.175924 0.175494 -0.00000 -3.0211 2.5785 -0.3472 3.9870 -89.9151 -77.2412 -93.5721 -10.2501 26.1751 5.2531 -3.0056 9.6682 -6.6626 -10.2501 26.1751 5.2531 -14.3484 16.7386 8.3248 -16.1160 12.8267 15.9206 19.0804 5.5485 0.0545 -4.7120 -1945.8535 -728.9947 -676.1604 -104.3779 177.8630 3.2154 6.1863 98.3616 7.6623 -463.2984 -465.5744 -252.4090 32.6446 32.7513 -41.6493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Omethoate CONF51 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.2950586 RMSD=4.506e-09 Dipole=-0.3652995,-0.9424274,1.1995595 Quadrupole=-1.2157809,-9.3403465,10.5561273,-13.8024095,-10.7000473,-9.3577378 PG=C01 [X(C5H12N1O4P1S1)] 0 -0.7166869704 1.7877490682 0.2062666891 0 1.1677029082 0.9271891707 -0.1518273777 0 1.2161864461 0.8399544019 -1.7440626673 0 1.10905137 -0.6248444435 0.2500864194 0 2.2394519378 1.7110577207 0.5300865906 0 -2.152904882 -1.7834523744 -0.7821414966 0 -1.960969034 -0.9010082817 1.2962855301 0 -1.7978337158 0.5691210829 -0.6693373362 0 -1.9603026053 -0.8094213665 -0.0381374259 0 2.2517753358 0.0760679587 -2.4389647425 0 1.3885414732 -1.0670339333 1.6099921307 0 -2.0169670826 -2.1894494067 1.9779736453 0 -2.7785995239 1.0496876157 -0.7064969242 0 -1.4406750149 0.4399442035 -1.6887148923 0 -1.6802674123 -0.0923149742 1.8334868858 0 3.2406690026 0.4149014841 -2.1277705926 0 2.1001998425 0.2795002115 -3.496245689 0 2.1228313479 -0.9863479176 -2.2329614148 0 2.4365439712 -0.8832474072 1.8464251804 0 1.1779227773 -2.1333768809 1.6201954079 0 0.7425818133 -0.5531300006 2.323393716 0 -1.197665658 -2.8359030891 1.6547941143 0 -2.9629596212 -2.6931236852 1.7720951288 0 -1.9336331313 -2.0147844682 3.0489415878 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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.0965609999999 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:-.7167,1.7877,.2063;1.1677,.9272,-.1518;1.2162,.84,-1.7441;1.1091,-.6248,.2501;2.2395,1.7111,.5301;-2.1529,-1.7835,-.7821;-1.961,-.901,1.2963;-1.7978,.5691,-.6693;-1.9603,-.8094,-.0381;2.2518,.0761,-2.439;1.3885,-1.067,1.61;-2.017,-2.1894,1.978;-2.7786,1.0497,-.7065;-1.4407,.4399,-1.6887;-1.6803,-.0923,1.8335;3.2407,.4149,-2.1278;2.1002,.2795,-3.4962;2.1228,-.9863,-2.233;2.4365,-.8832,1.8464;1.1779,-2.1334,1.6202;.7426,-.5531,2.3234;-1.1977,-2.8359,1.6548;-2.963,-2.6931,1.7721;-1.9336,-2.0148,3.0489; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/water/CONF51 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Omethoate CONF51 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 1055.0805183623 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 -0.0251443605 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.102313 0.000000 2.904841 1.595360 0.000000 3.025863 1.604301 2.476640 0.000000 2.974811 1.492683 2.641524 2.610104 0.000000 3.974060 4.332587 4.377023 3.612233 5.764230 0.000000 3.156865 3.902297 4.729586 3.255123 5.005346 2.266143 0.000000 1.849490 3.031573 3.211340 3.274275 4.363750 2.381890 2.459993 0.000000 2.889915 3.579547 3.964934 3.088377 4.930885 1.240715 1.337562 1.524857 0.000000 4.328842 2.670322 1.462483 3.004678 3.389485 5.060048 5.714367 4.446798 4.928454 0.000000 3.814737 2.670150 3.862123 1.457048 3.099684 4.333290 3.368263 4.245625 3.741317 4.294870 0.000000 4.543983 4.938786 5.786547 3.899433 5.952095 2.793125 1.458737 3.829620 2.443848 6.547066 3.604541 0.000000 2.372626 3.986975 4.132656 4.339693 5.210316 2.902395 2.912880 1.092807 2.138364 5.408701 5.216483 4.275333 0.000000 2.435506 3.066442 2.687375 3.375475 4.481311 2.504524 3.313471 1.087833 2.134323 3.785429 4.599665 4.548673 1.768214 0.000000 2.666641 3.618259 4.696534 3.251314 4.507239 3.150372 1.010625 2.591418 2.023768 5.808886 3.227633 2.128900 2.993663 3.570239 0.000000 4.795113 2.909292 2.103909 3.358433 3.121964 5.977802 6.364968 5.247601 5.737215 1.090670 4.426893 7.161181 6.217280 4.701955 6.337542 0.000000 4.890630 3.531881 2.041013 3.979349 4.275523 5.450783 6.391795 4.823894 5.443523 1.087292 5.328534 7.281061 5.672616 3.978782 6.544939 1.786541 0.000000 4.659218 2.984127 2.096761 2.706282 3.863163 4.584994 5.398175 4.498446 4.639023 1.089858 3.913309 6.026388 5.522641 3.876737 5.639048 1.795585 1.788511 0.000000 4.446033 2.980042 4.165369 2.092201 2.915821 5.364958 4.431827 5.135016 4.784275 4.395338 1.089948 4.642976 6.119753 5.411181 4.192121 4.257469 5.478069 4.092730 0.000000 4.578643 3.536557 4.490033 2.039022 4.134593 4.121660 3.387668 4.626076 3.788322 4.744638 1.086992 3.215349 5.585648 4.942461 3.518619 4.979548 5.731539 4.129812 1.788332 0.000000 3.477270 2.915269 4.325412 2.106667 3.253170 4.420620 2.912929 4.082842 3.598347 5.035237 1.091010 3.226758 4.914059 4.674379 2.514470 5.195227 6.033623 4.780496 1.790526 1.783589 0.000000 4.869059 4.797886 5.557953 3.490405 5.809785 2.821133 2.110682 4.166051 2.748501 6.094020 3.133588 1.092521 4.813820 4.687140 2.791435 6.676402 6.864027 5.437021 4.130020 2.477531 3.069632 0.000000 5.251265 5.819838 6.504711 4.814100 6.928527 2.829808 2.107619 4.237966 2.798320 7.252235 4.648226 1.091318 4.492888 4.910262 2.900564 7.959509 7.888440 6.694687 5.695245 4.181303 4.314457 1.774939 0.000000 4.901124 5.340264 6.406543 4.361588 6.135240 3.844319 2.076788 4.529968 3.314162 7.211548 3.742412 1.088313 4.920191 5.358553 2.288540 7.712012 8.023405 6.738775 4.671710 3.425954 3.134482 1.777507 1.774822 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:.197,-1.1056,-1.5002;1.4177,.175,-.3646;2.0088,-.8016,.7499;.4792,1.1323,.5166;2.3901,.888,-1.2446;-2.2831,-.9279,1.5999;-2.4843,.1371,-.3903;-.9184,-1.7475,-.1719;-1.942,-.7822,.4159;2.7265,-.2886,1.9163;-.0174,2.3981,-.0069;-3.3991,1.1561,.1123;-1.4547,-2.5762,-.6407;-.3157,-2.1458,.6415;-2.0751,.2764,-1.3038;3.5586,.3407,1.5983;3.0977,-1.1681,2.4368;2.0393,.2689,2.5525;.8156,3.0859,-.1527;-.6983,2.7806,.7491;-.5516,2.2445,-.9457;-2.936,1.7306,.918;-4.3152,.6987,.4898;-3.649,1.827,-.7074; 1.0253481 0.5177450 0.4946265 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= 1.86D-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 -1293.29505862301 -1293.29505862 1 1.290036767345e+03 -5.166599730223e+03 1.528200606783e+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 5.5575 223.09 0.0057 0.000 54 58 -0.16315 54 59 0.10192 55 58 -0.10536 56 57 0.55520 56 58 0.32420 56 59 -0.10490 -1293.09082492 2 Singlet-A 5.7065 217.27 0.0026 0.000 54 57 -0.22586 55 58 -0.14869 56 57 -0.38119 56 58 0.47789 56 59 -0.14347 3 Singlet-A 6.2329 198.92 0.0035 0.000 54 58 0.13496 55 57 0.64232 55 58 -0.15974 56 58 0.12171 4 Singlet-A 6.2426 198.61 0.0229 0.000 54 57 0.20425 54 58 0.34793 55 57 -0.13178 55 58 0.29818 56 58 0.36711 56 59 0.21882 56 60 0.10798 5 Singlet-A 6.4820 191.27 0.0689 0.000 54 57 -0.36059 54 58 -0.14257 55 57 0.18262 55 58 0.53432 6 Singlet-A 6.6076 187.64 0.0255 0.000 54 57 0.45544 54 58 -0.27741 55 57 0.11331 55 58 0.19106 56 57 -0.14673 56 59 -0.10393 56 60 -0.30938 7 Singlet-A 6.6939 185.22 0.0050 0.000 54 58 -0.38992 54 59 0.13810 56 59 0.52550 56 60 0.17170 8 Singlet-A 6.8197 181.80 0.0015 0.000 54 57 0.20351 54 58 -0.13988 55 60 0.17310 56 59 -0.25700 56 60 0.55348 56 62 0.10619 9 Singlet-A 6.9092 179.45 0.0114 0.000 55 59 -0.15528 55 60 0.62520 55 61 -0.12342 56 59 0.10443 56 60 -0.11854 56 61 -0.11453 10 Singlet-A 6.9831 177.55 0.0396 0.000 54 58 0.15073 54 59 0.12421 55 59 0.61715 55 60 0.14770 55 61 0.11074 56 59 0.11484 PT6164.900S 2024-05-16T20:07:00.000 -88.87621 -77.20262 -19.16986 -19.16982 -19.11190 -19.10843 -14.34949 -10.29144 -10.22715 -10.22643 -10.22251 -10.19750 -7.96287 -6.68430 -5.92649 -5.92298 -5.91685 -4.84664 -4.84600 -4.84485 -1.09986 -1.05498 -1.04917 -0.99470 -0.93639 -0.81714 -0.74457 -0.71874 -0.70719 -0.67790 -0.59526 -0.58128 -0.52966 -0.52632 -0.50333 -0.49443 -0.47757 -0.47096 -0.46123 -0.45336 -0.44949 -0.43938 -0.42134 -0.41519 -0.39642 -0.38365 -0.38113 -0.36545 -0.36448 -0.34595 -0.32708 -0.32128 -0.31860 -0.29481 -0.27583 -0.26857 -0.01800 -0.01616 0.00494 0.00923 0.01625 0.02417 0.03320 0.03794 0.04353 0.04601 0.05008 0.05472 0.06030 0.06526 0.07068 0.07586 0.08299 0.08513 0.08752 0.09689 0.09982 0.10322 0.10772 0.11072 0.11679 0.12005 0.12448 0.13293 0.14324 0.14371 0.14540 0.15137 0.16401 0.16771 0.16937 0.17731 0.18428 0.18925 0.19172 0.19568 0.20636 0.21227 0.21572 0.22120 0.22603 0.23095 0.23589 0.23989 0.25241 0.26043 0.26187 0.26457 0.26725 0.27465 0.27556 0.28228 0.29024 0.29339 0.30306 0.30791 0.31438 0.31578 0.32808 0.33176 0.33380 0.34439 0.34625 0.34887 0.35683 0.36396 0.37235 0.38813 0.39780 0.40183 0.41269 0.42536 0.44274 0.45911 0.46471 0.48622 0.49312 0.49869 0.50694 0.53105 0.53703 0.55296 0.55748 0.58649 0.59784 0.59950 0.61089 0.61286 0.62319 0.63728 0.64380 0.65312 0.65869 0.66868 0.68920 0.69092 0.70666 0.71564 0.72359 0.73070 0.74097 0.74802 0.76242 0.76781 0.79293 0.82807 0.83453 0.85340 0.86124 0.88006 0.88112 0.91274 0.92782 0.94373 0.94463 0.98479 1.00034 1.01268 1.03183 1.04282 1.06277 1.07050 1.08421 1.09979 1.11545 1.12265 1.13378 1.13988 1.15675 1.16971 1.18569 1.19835 1.20860 1.24316 1.24675 1.25626 1.26740 1.28629 1.30835 1.35143 1.36739 1.39270 1.40957 1.44708 1.45949 1.46637 1.49358 1.53769 1.54117 1.54684 1.55038 1.56250 1.57399 1.58234 1.59021 1.59786 1.60463 1.63282 1.64366 1.65128 1.65412 1.67175 1.67397 1.68637 1.70057 1.72758 1.73318 1.73800 1.74414 1.75357 1.78911 1.80113 1.80542 1.83287 1.86427 1.86836 1.90024 1.92312 1.93242 1.94930 1.96356 1.99898 2.03702 2.04467 2.08011 2.10295 2.13061 2.13915 2.15444 2.16446 2.18231 2.20279 2.22672 2.29435 2.36901 2.43382 2.44452 2.45141 2.47828 2.48863 2.49280 2.50643 2.51333 2.52022 2.52701 2.55051 2.56337 2.57917 2.59746 2.60511 2.61666 2.63047 2.66441 2.70217 2.72977 2.76614 2.77609 2.81470 2.82003 2.83904 2.85047 2.86251 2.86945 2.88493 2.89414 2.90440 2.93653 2.94450 2.96307 2.98734 3.00356 3.02028 3.04927 3.05936 3.08353 3.09938 3.10781 3.16193 3.23928 3.27638 3.32946 3.37495 3.42396 3.55734 3.57968 3.63396 3.76605 3.77725 3.78570 3.79220 3.80718 3.82003 3.82979 3.89535 3.96667 3.98049 4.02173 4.11967 4.82957 4.93656 5.00035 5.00903 5.02449 5.06540 5.07812 5.11563 5.15260 5.22138 5.23702 5.43322 5.47122 5.74981 7.25148 7.92054 13.94696 13.95806 14.07733 17.33294 17.43899 17.44753 23.82393 23.86460 23.90021 23.92416 23.93862 35.59720 49.87156 49.88754 49.91561 49.99304 163.35254 189.10496 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 -0.006319 0.326405 -0.296045 -0.303725 -0.344392 -0.488772 -0.143283 -0.540746 0.100613 -0.268514 -0.281679 -0.298981 0.271611 0.281051 0.305655 0.195808 0.189000 0.191546 0.201571 0.190662 0.195573 0.171541 0.175924 0.175494 -0.00000 -3.0211 2.5785 -0.3472 3.9870 -89.9151 -77.2412 -93.5721 -10.2501 26.1751 5.2531 -3.0056 9.6682 -6.6626 -10.2501 26.1751 5.2531 -14.3484 16.7386 8.3248 -16.1160 12.8267 15.9206 19.0804 5.5485 0.0545 -4.7120 -1945.8535 -728.9947 -676.1604 -104.3779 177.8630 3.2154 6.1863 98.3616 7.6623 -463.2984 -465.5744 -252.4090 32.6446 32.7513 -41.6493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Omethoate CONF51 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.2950586 RMSD=4.507e-09 PG=C01 [X(C5H12N1O4P1S1)] 0 -0.7166869704 1.7877490682 0.2062666891 0 1.1677029082 0.9271891707 -0.1518273777 0 1.2161864461 0.8399544019 -1.7440626673 0 1.10905137 -0.6248444435 0.2500864194 0 2.2394519378 1.7110577207 0.5300865906 0 -2.152904882 -1.7834523744 -0.7821414966 0 -1.960969034 -0.9010082817 1.2962855301 0 -1.7978337158 0.5691210829 -0.6693373362 0 -1.9603026053 -0.8094213665 -0.0381374259 0 2.2517753358 0.0760679587 -2.4389647425 0 1.3885414732 -1.0670339333 1.6099921307 0 -2.0169670826 -2.1894494067 1.9779736453 0 -2.7785995239 1.0496876157 -0.7064969242 0 -1.4406750149 0.4399442035 -1.6887148923 0 -1.6802674123 -0.0923149742 1.8334868858 0 3.2406690026 0.4149014841 -2.1277705926 0 2.1001998425 0.2795002115 -3.496245689 0 2.1228313479 -0.9863479176 -2.2329614148 0 2.4365439712 -0.8832474072 1.8464251804 0 1.1779227773 -2.1333768809 1.6201954079 0 0.7425818133 -0.5531300006 2.323393716 0 -1.197665658 -2.8359030891 1.6547941143 0 -2.9629596212 -2.6931236852 1.7720951288 0 -1.9336331313 -2.0147844682 3.0489415878 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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.0965609999999 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:-.7167,1.7877,.2063;1.1677,.9272,-.1518;1.2162,.84,-1.7441;1.1091,-.6248,.2501;2.2395,1.7111,.5301;-2.1529,-1.7835,-.7821;-1.961,-.901,1.2963;-1.7978,.5691,-.6693;-1.9603,-.8094,-.0381;2.2518,.0761,-2.439;1.3885,-1.067,1.61;-2.017,-2.1894,1.978;-2.7786,1.0497,-.7065;-1.4407,.4399,-1.6887;-1.6803,-.0923,1.8335;3.2407,.4149,-2.1278;2.1002,.2795,-3.4962;2.1228,-.9863,-2.233;2.4365,-.8832,1.8464;1.1779,-2.1334,1.6202;.7426,-.5531,2.3234;-1.1977,-2.8359,1.6548;-2.963,-2.6931,1.7721;-1.9336,-2.0148,3.0489; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/water/CONF51 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Omethoate CONF51 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 1055.0805183623 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 -0.0251443605 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.102313 0.000000 2.904841 1.595360 0.000000 3.025863 1.604301 2.476640 0.000000 2.974811 1.492683 2.641524 2.610104 0.000000 3.974060 4.332587 4.377023 3.612233 5.764230 0.000000 3.156865 3.902297 4.729586 3.255123 5.005346 2.266143 0.000000 1.849490 3.031573 3.211340 3.274275 4.363750 2.381890 2.459993 0.000000 2.889915 3.579547 3.964934 3.088377 4.930885 1.240715 1.337562 1.524857 0.000000 4.328842 2.670322 1.462483 3.004678 3.389485 5.060048 5.714367 4.446798 4.928454 0.000000 3.814737 2.670150 3.862123 1.457048 3.099684 4.333290 3.368263 4.245625 3.741317 4.294870 0.000000 4.543983 4.938786 5.786547 3.899433 5.952095 2.793125 1.458737 3.829620 2.443848 6.547066 3.604541 0.000000 2.372626 3.986975 4.132656 4.339693 5.210316 2.902395 2.912880 1.092807 2.138364 5.408701 5.216483 4.275333 0.000000 2.435506 3.066442 2.687375 3.375475 4.481311 2.504524 3.313471 1.087833 2.134323 3.785429 4.599665 4.548673 1.768214 0.000000 2.666641 3.618259 4.696534 3.251314 4.507239 3.150372 1.010625 2.591418 2.023768 5.808886 3.227633 2.128900 2.993663 3.570239 0.000000 4.795113 2.909292 2.103909 3.358433 3.121964 5.977802 6.364968 5.247601 5.737215 1.090670 4.426893 7.161181 6.217280 4.701955 6.337542 0.000000 4.890630 3.531881 2.041013 3.979349 4.275523 5.450783 6.391795 4.823894 5.443523 1.087292 5.328534 7.281061 5.672616 3.978782 6.544939 1.786541 0.000000 4.659218 2.984127 2.096761 2.706282 3.863163 4.584994 5.398175 4.498446 4.639023 1.089858 3.913309 6.026388 5.522641 3.876737 5.639048 1.795585 1.788511 0.000000 4.446033 2.980042 4.165369 2.092201 2.915821 5.364958 4.431827 5.135016 4.784275 4.395338 1.089948 4.642976 6.119753 5.411181 4.192121 4.257469 5.478069 4.092730 0.000000 4.578643 3.536557 4.490033 2.039022 4.134593 4.121660 3.387668 4.626076 3.788322 4.744638 1.086992 3.215349 5.585648 4.942461 3.518619 4.979548 5.731539 4.129812 1.788332 0.000000 3.477270 2.915269 4.325412 2.106667 3.253170 4.420620 2.912929 4.082842 3.598347 5.035237 1.091010 3.226758 4.914059 4.674379 2.514470 5.195227 6.033623 4.780496 1.790526 1.783589 0.000000 4.869059 4.797886 5.557953 3.490405 5.809785 2.821133 2.110682 4.166051 2.748501 6.094020 3.133588 1.092521 4.813820 4.687140 2.791435 6.676402 6.864027 5.437021 4.130020 2.477531 3.069632 0.000000 5.251265 5.819838 6.504711 4.814100 6.928527 2.829808 2.107619 4.237966 2.798320 7.252235 4.648226 1.091318 4.492888 4.910262 2.900564 7.959509 7.888440 6.694687 5.695245 4.181303 4.314457 1.774939 0.000000 4.901124 5.340264 6.406543 4.361588 6.135240 3.844319 2.076788 4.529968 3.314162 7.211548 3.742412 1.088313 4.920191 5.358553 2.288540 7.712012 8.023405 6.738775 4.671710 3.425954 3.134482 1.777507 1.774822 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:.197,-1.1056,-1.5002;1.4177,.175,-.3646;2.0088,-.8016,.7499;.4792,1.1323,.5166;2.3901,.888,-1.2446;-2.2831,-.9279,1.5999;-2.4843,.1371,-.3903;-.9184,-1.7475,-.1719;-1.942,-.7822,.4159;2.7265,-.2886,1.9163;-.0174,2.3981,-.0069;-3.3991,1.1561,.1123;-1.4547,-2.5762,-.6407;-.3157,-2.1458,.6415;-2.0751,.2764,-1.3038;3.5586,.3407,1.5983;3.0977,-1.1681,2.4368;2.0393,.2689,2.5525;.8156,3.0859,-.1527;-.6983,2.7806,.7491;-.5516,2.2445,-.9457;-2.936,1.7306,.918;-4.3152,.6987,.4898;-3.649,1.827,-.7074; 1.0253481 0.5177450 0.4946265 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= 1.31D-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= 663 663 663 663 663 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.29859816551 -1293.37140696078 -0.072808795271 -1293.37038722671 0.001019734075 -1293.37317772641 -0.002790499696 -1293.37322372293 -0.000045996526 -1293.37323437959 -0.000010656661 -1293.37323511246 -0.000000732872 -1293.37323519341 -0.000000080945 -1293.37323520247 -0.000000009062 -1293.37323520302 -0.000000000552 -1293.37323520326 -0.000000000232 -1293.37323520 11 1.289765007323e+03 -5.166980257175e+03 1.528774717178e+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. PT4828S 2024-05-16T20:10:25.000 -88.87327 -77.18516 -19.16774 -19.16749 -19.10810 -19.10722 -14.34792 -10.28827 -10.22454 -10.22359 -10.21957 -10.19576 -7.95895 -6.66279 -5.92215 -5.91902 -5.91385 -4.82561 -4.82511 -4.82335 -1.09120 -1.05116 -1.04293 -0.98559 -0.93386 -0.81217 -0.73952 -0.71567 -0.70391 -0.67470 -0.59300 -0.57695 -0.52558 -0.52264 -0.50031 -0.49105 -0.47567 -0.46915 -0.45941 -0.44993 -0.44769 -0.43786 -0.41944 -0.41197 -0.39554 -0.38070 -0.37919 -0.36313 -0.36261 -0.34444 -0.32551 -0.31924 -0.31728 -0.29367 -0.27529 -0.26739 -0.01917 -0.01410 0.00413 0.00956 0.01532 0.02376 0.03215 0.03678 0.04118 0.04496 0.04791 0.05315 0.05757 0.06276 0.06884 0.07341 0.08107 0.08246 0.08393 0.09423 0.09765 0.10079 0.10539 0.10816 0.11436 0.11760 0.12251 0.12867 0.13802 0.13971 0.14117 0.14856 0.15864 0.16199 0.16581 0.17189 0.17881 0.18206 0.18492 0.19095 0.20176 0.20607 0.20819 0.21248 0.21953 0.22192 0.22624 0.22950 0.23786 0.24450 0.24755 0.24961 0.25261 0.25878 0.25968 0.26304 0.26946 0.27246 0.27819 0.28492 0.29172 0.29863 0.30094 0.30640 0.31147 0.31598 0.32191 0.32493 0.32983 0.33517 0.34445 0.34689 0.35592 0.35935 0.36532 0.36602 0.37139 0.38188 0.38748 0.39491 0.40391 0.41089 0.42019 0.42641 0.43208 0.43752 0.45569 0.45979 0.46675 0.46750 0.47901 0.49285 0.49356 0.49690 0.51150 0.51696 0.51825 0.52838 0.53333 0.53603 0.54599 0.55128 0.55576 0.56797 0.57743 0.58306 0.60215 0.60931 0.61300 0.61999 0.62563 0.63162 0.63983 0.64786 0.65539 0.65880 0.66752 0.68160 0.68361 0.69498 0.69830 0.70182 0.70672 0.71725 0.72192 0.73326 0.74531 0.75317 0.76178 0.78323 0.78713 0.79673 0.80750 0.81348 0.82378 0.83578 0.84786 0.86182 0.86624 0.86947 0.87394 0.88049 0.88584 0.90181 0.91511 0.91968 0.92233 0.92858 0.94098 0.95299 0.95676 0.96004 0.97987 0.98165 1.00150 1.00232 1.00872 1.02072 1.02353 1.03621 1.04176 1.04858 1.06163 1.06330 1.07462 1.07615 1.08916 1.09375 1.09692 1.10990 1.11764 1.12175 1.12805 1.13138 1.13851 1.13958 1.15502 1.15934 1.16524 1.16786 1.17200 1.18306 1.19033 1.19876 1.21369 1.21958 1.23109 1.23942 1.24079 1.24378 1.25975 1.26373 1.26983 1.27790 1.29354 1.30512 1.30981 1.31192 1.32237 1.32736 1.33022 1.34887 1.36711 1.37466 1.38180 1.39356 1.40394 1.40697 1.41611 1.42113 1.43528 1.44331 1.44707 1.45815 1.46881 1.47704 1.49805 1.50543 1.51360 1.51684 1.52784 1.54212 1.56012 1.57308 1.58872 1.59676 1.60490 1.62548 1.67439 1.68155 1.69217 1.70975 1.72159 1.74060 1.76925 1.79920 1.80618 1.81765 1.83384 1.84824 1.86643 1.87205 1.89010 1.90409 1.92372 1.93469 1.94091 1.95264 1.95834 1.98208 1.99388 1.99959 2.01479 2.02183 2.03404 2.04340 2.05185 2.06049 2.07198 2.08106 2.09942 2.12117 2.13545 2.14148 2.15973 2.17482 2.18833 2.21063 2.22216 2.24395 2.25832 2.27310 2.29337 2.29415 2.32753 2.33975 2.35809 2.38415 2.40962 2.42580 2.45427 2.48565 2.50768 2.54047 2.57966 2.59045 2.68014 2.68838 2.73472 2.76899 2.77713 2.78986 2.79186 2.83578 2.84263 2.85280 2.86628 2.88501 2.90178 2.91344 2.92360 2.93535 2.97995 2.99278 3.00333 3.01235 3.03432 3.03725 3.05998 3.07626 3.09092 3.09810 3.11895 3.13179 3.17094 3.18797 3.24281 3.25124 3.27370 3.28549 3.30321 3.30874 3.32488 3.33270 3.33628 3.35336 3.35825 3.38332 3.40350 3.41300 3.43523 3.44731 3.50543 3.51690 3.53352 3.53450 3.54332 3.54854 3.56189 3.57012 3.58714 3.61529 3.62044 3.62778 3.63593 3.65994 3.66543 3.67427 3.68871 3.69709 3.71173 3.73338 3.75607 3.77069 3.77925 3.79803 3.80172 3.83030 3.85600 3.87438 3.88843 3.92369 3.95729 4.03665 4.04966 4.09066 4.12639 4.15353 4.16660 4.17785 4.20325 4.20940 4.23312 4.25909 4.26580 4.27481 4.29076 4.30651 4.32451 4.33301 4.33662 4.35984 4.38448 4.40622 4.41892 4.42520 4.42885 4.43729 4.45722 4.46496 4.47424 4.48502 4.49009 4.51695 4.52998 4.54522 4.55434 4.58781 4.66200 4.71546 4.72797 4.73800 4.75427 4.78283 4.80554 4.82284 4.86075 4.92048 4.92596 4.95630 5.00346 5.02041 5.03540 5.05096 5.06388 5.08143 5.11133 5.12766 5.13425 5.15499 5.16607 5.20031 5.21851 5.23264 5.26627 5.28957 5.31030 5.33991 5.36811 5.37953 5.38658 5.40991 5.43203 5.44323 5.47837 5.53583 5.55723 5.56896 5.58587 5.59660 5.60563 5.62568 5.64130 5.66003 5.69302 5.72363 5.73135 5.76143 5.77807 5.79272 5.79796 5.81940 5.85268 5.86585 5.87479 5.94731 5.97324 6.03124 6.21084 6.26299 6.28988 6.31969 6.38047 6.43625 6.69097 6.89491 7.13985 7.24464 7.27167 7.28813 7.29189 7.32711 7.33731 7.35808 7.38305 7.45452 7.60037 7.62252 7.80020 7.90941 7.91174 7.92253 7.93761 7.95043 7.95596 7.99143 8.05474 8.10506 8.13406 8.16795 8.27330 8.32149 8.42645 10.39443 10.61262 10.79148 11.15369 11.32602 14.16976 14.20111 14.21758 14.36207 14.36875 14.38549 14.39636 14.40151 14.41527 14.43279 14.44969 14.47040 14.48914 14.50471 14.51812 14.65986 14.68459 14.79183 14.80769 14.86315 14.89220 15.07502 15.08169 17.48090 17.75818 17.90615 24.24750 24.25631 24.27765 24.37295 25.12848 36.15981 50.10084 50.13821 50.15164 50.41550 164.35631 189.31631 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 -0.451131 1.011085 -0.512179 -0.487454 -0.546548 -0.875346 -0.645120 -0.313115 0.879055 -0.067882 -0.165790 -0.079202 0.199127 0.231094 0.263548 0.181884 0.168823 0.181002 0.171853 0.177216 0.184908 0.173451 0.158382 0.162340 -0.00000 -3.0535 2.3930 -0.2855 3.8900 -89.4554 -76.8451 -92.8379 -10.3657 25.8683 5.2149 -3.0759 9.5343 -6.4584 -10.3657 25.8683 5.2149 -13.7846 15.3932 7.6574 -14.9965 12.0281 14.7393 18.8988 5.5253 0.1515 -4.9723 -1939.7978 -730.2360 -673.9810 -102.4689 174.3298 2.7951 6.1973 95.3257 7.4104 -461.2213 -464.1973 -251.4493 30.8121 32.2955 -40.6530 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-05-16T00:00:00.000 0 Single Point Omethoate CONF51water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.3732352 RMSD=8.112e-09 Dipole=-0.4151437,-0.9323293,1.1404594 Quadrupole=-1.4163243,-9.1097967,10.526121,-13.668727,-10.6238818,-9.2725746 PG=C01 [X(C5H12N1O4P1S1)] 0 -0.7166869704 1.7877490682 0.2062666891 0 1.1677029082 0.9271891707 -0.1518273777 0 1.2161864461 0.8399544019 -1.7440626673 0 1.10905137 -0.6248444435 0.2500864194 0 2.2394519378 1.7110577207 0.5300865906 0 -2.152904882 -1.7834523744 -0.7821414966 0 -1.960969034 -0.9010082817 1.2962855301 0 -1.7978337158 0.5691210829 -0.6693373362 0 -1.9603026053 -0.8094213665 -0.0381374259 0 2.2517753358 0.0760679587 -2.4389647425 0 1.3885414732 -1.0670339333 1.6099921307 0 -2.0169670826 -2.1894494067 1.9779736453 0 -2.7785995239 1.0496876157 -0.7064969242 0 -1.4406750149 0.4399442035 -1.6887148923 0 -1.6802674123 -0.0923149742 1.8334868858 0 3.2406690026 0.4149014841 -2.1277705926 0 2.1001998425 0.2795002115 -3.496245689 0 2.1228313479 -0.9863479176 -2.2329614148 0 2.4365439712 -0.8832474072 1.8464251804 0 1.1779227773 -2.1333768809 1.6201954079 0 0.7425818133 -0.5531300006 2.323393716 0 -1.197665658 -2.8359030891 1.6547941143 0 -2.9629596212 -2.6931236852 1.7720951288 0 -1.9336331313 -2.0147844682 3.0489415878