Gaussian 16 GINC-CIBELES2-315 APULGAR Optimization tolclofosmethyl CONF1 water EM64L-G16RevC.01 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 77 77 450 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C9H11Cl2O3PS)] C1[X(C9H11Cl2O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 290.0392609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0958,-2.6216,-.2676;.3017,2.6613,-.769;-1.3924,.2189,1.895;-1.7475,-.11,.0443;-.4298,-.2082,-.9115;-2.5601,-1.427,-.3252;-2.5509,.9728,-.7947;.837,.0433,-.4767;3.4952,.5164,.2884;1.6893,-1.0078,-.1641;1.3339,1.3379,-.3847;3.0038,-.7815,.2038;2.6453,1.5753,-.0122;4.9078,.7705,.7169;-2.5137,-2.6391,.4341;-3.7755,1.5203,-.2913;3.6478,-1.6211,.4307;3.0074,2.5936,.0447;4.9652,.896,1.7996;5.5595,-.0599,.45;5.3049,1.6768,.2622;-3.4793,-3.1226,.3161;-2.3384,-2.4431,1.4916;-1.7338,-3.2929,.0509;-4.5609,.7654,-.2615;-4.0649,2.3125,-.976;-3.6365,1.9414,.7045; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4600583/Gau-2440.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4600583/" chk=/home/apulgar/almacen/pesticidas/F2-F4/tolclofosmethyl/gaussian/water/CONF1 #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 tolclofosmethyl CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 32 31 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 6 7 8 8 9 9 9 10 11 12 13 14 14 14 15 15 15 16 16 16 10 11 4 5 6 7 8 15 16 10 11 12 13 14 12 13 17 18 19 20 21 22 23 24 25 26 27 1.7226 1.7217 1.913 1.6308 1.5911 1.588 1.3627 1.431 1.4328 1.3888 1.3898 1.3904 1.3906 1.4979 1.3837 1.3839 1.0822 1.0823 1.0914 1.0888 1.089 1.0864 1.0897 1.0874 1.0897 1.0863 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 3 5 5 6 4 4 4 5 5 10 12 12 13 1 1 8 2 2 8 9 9 10 9 9 11 9 9 9 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 4 4 4 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 6 7 6 7 7 8 15 16 10 11 11 13 14 14 8 12 12 8 13 13 10 17 17 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 115.3016 117.5034 119.1986 103.1021 98.0608 100.5631 123.5725 124.1478 120.4889 120.174 121.6943 118.0789 118.7933 120.5986 120.6008 118.9489 119.7694 121.2722 119.1385 119.759 121.0938 120.3037 120.0769 119.6188 120.4472 120.0407 119.5121 110.6632 111.4075 111.4445 107.4244 107.4154 108.3061 106.8867 111.5778 110.2133 109.1779 109.3636 109.5618 111.1486 106.5504 111.073 109.2975 109.5453 109.1537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 6 7 3 5 7 3 5 6 4 4 4 4 4 4 4 4 5 5 11 11 5 5 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 1 1 8 8 2 2 8 8 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 6 6 6 7 7 7 8 8 15 15 15 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13 8 8 8 15 15 15 16 16 16 10 11 22 23 24 25 26 27 1 12 1 12 2 13 2 13 10 17 10 17 11 18 11 18 19 20 21 19 20 21 9 17 9 17 9 18 9 18 -5.8639 -135.2455 121.8658 -30.4247 97.5923 -161.4633 -48.9044 -173.9078 81.0633 100.5241 -82.1696 149.8211 30.531 -91.4271 -67.6781 173.3349 54.5629 -2.7158 176.16 179.8818 -1.2424 2.5191 -176.4003 179.8797 0.9604 -0.4547 179.8443 178.5658 -1.1353 0.1789 -179.8525 -178.8415 1.1271 -90.4729 28.9732 150.068 88.5297 -152.0242 -30.9293 179.876 -0.4217 1.0093 -179.2883 -179.3592 0.672 -0.4465 179.5847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 466 A 450 A 726 466 1753.9873347505 27 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= 450 RedAO= T EigKep= 1.33D-06 NBF= 450 NBsUse= 449 1.00D-06 EigRej= 6.93D-07 NBFU= 449 Berny optimization. local minimum Step number 23 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00127 0.00393 0.00615 0.00818 0.01647 0.01666 0.02229 0.02253 0.02258 0.02266 0.02272 0.02287 0.02338 0.02644 0.03420 0.07190 0.07366 0.10230 0.10286 0.10727 0.10774 0.13424 0.13736 0.15102 0.15849 0.15898 0.15939 0.16001 0.16001 0.16004 0.16011 0.16023 0.16032 0.16307 0.16831 0.18637 0.22416 0.22922 0.23523 0.24022 0.24322 0.24824 0.24996 0.25032 0.25405 0.27477 0.29591 0.32747 0.33339 0.34668 0.34822 0.34863 0.34920 0.34945 0.35005 0.35069 0.35245 0.35411 0.35725 0.35745 0.38139 0.40490 0.40772 0.43978 0.44732 0.44829 0.46321 0.47576 0.48320 0.49806 0.50864 0.53084 0.56081 0.61351 -8.25947644e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.31197 3.31235 3.66904 3.10322 3.01950 3.01800 2.61496 2.74954 2.75331 2.63931 2.63965 2.63991 2.64002 2.84580 2.62441 2.62519 2.04630 2.04635 2.06936 2.06306 2.06319 2.05597 2.06072 2.05736 2.06113 2.05498 2.06187 2.00706 2.05959 2.06865 1.79894 1.72728 1.75015 2.16802 2.18326 2.10806 2.10510 2.12013 2.05663 2.07211 2.10576 2.10515 2.08190 2.08256 2.11868 2.08620 2.08072 2.11618 2.10035 2.09901 2.08383 2.10240 2.09825 2.08254 1.92410 1.94055 1.94017 1.87926 1.87886 1.89877 1.84643 1.93311 1.90158 1.92088 1.92702 1.93298 1.92146 1.84067 1.92029 1.92519 1.93185 1.92243 -0.18234 -2.44780 2.04068 -0.71527 1.51768 -2.98855 -1.04850 3.05417 1.21900 1.62726 -1.57083 2.62869 0.54767 -1.58268 -1.05421 -3.13088 1.07951 -0.04293 3.08800 -3.13004 0.00089 0.04060 -3.08669 3.12721 -0.00008 -0.00809 3.13267 3.11422 -0.02820 0.00890 -3.13179 -3.11342 0.02908 -1.57161 0.51124 2.62948 1.55034 -2.65000 -0.53176 3.13419 -0.00658 0.00326 -3.13751 -3.13223 0.00846 -0.00490 3.13580 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -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 0.00002 0.00002 -0.00004 -0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00003 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00006 -0.00009 -0.00011 0.00005 0.00009 0.00009 0.00014 0.00014 0.00015 -0.00020 -0.00020 0.00033 0.00034 0.00033 0.00031 0.00032 0.00032 0.00004 0.00003 0.00005 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00004 0.00003 -0.00001 0.00004 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00002 -0.00007 0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00012 -0.00012 -0.00013 0.00021 0.00019 0.00018 -0.00006 -0.00006 0.00001 -0.00004 -0.00002 -0.00021 -0.00021 -0.00019 0.00008 0.00008 0.00008 0.00002 0.00003 0.00000 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00004 -0.00004 -0.00004 0.00004 -0.00004 0.00005 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00007 -0.00006 -0.00008 0.00000 0.00003 0.00003 0.00002 -0.00006 -0.00001 -0.00001 0.00003 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00018 -0.00022 -0.00024 0.00026 0.00027 0.00027 0.00009 0.00008 0.00016 -0.00024 -0.00023 0.00012 0.00012 0.00013 0.00039 0.00040 0.00040 0.00007 0.00006 0.00005 0.00004 -0.00005 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00017 0.00017 0.00017 0.00017 0.00017 0.00016 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00000 3.31193 3.31231 3.66899 3.10326 3.01945 3.01805 2.61495 2.74955 2.75332 2.63934 2.63968 2.63991 2.64003 2.84580 2.62444 2.62520 2.04630 2.04635 2.06937 2.06307 2.06319 2.05597 2.06072 2.05736 2.06114 2.05499 2.06187 2.00709 2.05966 2.06858 1.79886 1.72728 1.75018 2.16805 2.18329 2.10800 2.10508 2.12012 2.05666 2.07210 2.10576 2.10516 2.08191 2.08257 2.11865 2.08621 2.08075 2.11614 2.10036 2.09901 2.08382 2.10242 2.09824 2.08253 1.92410 1.94056 1.94018 1.87925 1.87885 1.89876 1.84643 1.93310 1.90159 1.92088 1.92703 1.93298 1.92148 1.84067 1.92027 1.92517 1.93185 1.92244 -0.18252 -2.44802 2.04045 -0.71501 1.51796 -2.98828 -1.04841 3.05425 1.21916 1.62701 -1.57106 2.62882 0.54779 -1.58255 -1.05382 -3.13048 1.07991 -0.04287 3.08806 -3.12999 0.00094 0.04055 -3.08674 3.12718 -0.00011 -0.00810 3.13267 3.11421 -0.02821 0.00893 -3.13177 -3.11339 0.02910 -1.57143 0.51141 2.62965 1.55051 -2.64983 -0.53159 3.13416 -0.00661 0.00324 -3.13754 -3.13223 0.00847 -0.00490 3.13580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001451 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.416777e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 6 7 8 8 9 9 9 10 11 12 13 14 14 14 15 15 15 16 16 16 10 11 4 5 6 7 8 15 16 10 11 12 13 14 12 13 17 18 19 20 21 22 23 24 25 26 27 1.7526 1.7528 1.9416 1.6422 1.5978 1.5971 1.3838 1.455 1.457 1.3967 1.3968 1.397 1.397 1.5059 1.3888 1.3892 1.0829 1.0829 1.0951 1.0917 1.0918 1.088 1.0905 1.0887 1.0907 1.0874 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 3 5 5 6 4 4 4 5 5 10 12 12 13 1 1 8 2 2 8 9 9 10 9 9 11 9 9 9 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 4 4 4 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 6 7 6 7 7 8 15 16 10 11 11 13 14 14 8 12 12 8 13 13 10 17 17 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 114.9961 118.0061 118.5247 103.0719 98.9658 100.276 124.2187 125.0917 120.7827 120.6132 121.4747 117.8362 118.7229 120.6513 120.6165 119.2842 119.3216 121.3914 119.5303 119.2167 121.248 120.3412 120.2644 119.3944 120.4584 120.2209 119.3207 110.2427 111.1854 111.1633 107.6738 107.6507 108.7914 105.7925 110.7593 108.9524 110.0581 110.4101 110.7518 110.0917 105.4628 110.0244 110.3053 110.6866 110.1472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3 6 7 3 5 7 3 5 6 4 4 4 4 4 4 4 4 5 5 11 11 5 5 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 1 1 8 8 2 2 8 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 5 5 5 6 6 6 7 7 7 8 8 15 15 15 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 8 8 8 15 15 15 16 16 16 10 11 22 23 24 25 26 27 1 12 1 12 2 13 2 13 10 17 10 17 11 18 11 18 19 20 21 19 20 21 9 17 9 17 9 18 9 -10.4476 -140.2488 116.9226 -40.9822 86.9569 -171.2315 -60.0744 174.9912 69.8436 93.2349 -90.002 150.6131 31.3789 -90.681 -60.4017 -179.3861 61.8515 -2.4599 176.9295 -179.3382 0.0512 2.3263 -176.8545 179.1761 -0.0046 -0.4636 179.4889 178.4317 -1.6158 0.51 -179.4382 -178.3856 1.6661 -90.0464 29.2921 150.6582 88.8278 -151.8337 -30.4675 179.5761 -0.3769 0.1869 -179.7661 -179.4638 0.485 -0.2805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0330487332 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 0 0 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0958,-2.6216,-.2676;.3017,2.6613,-.769;-1.3924,.2189,1.895;-1.7475,-.11,.0443;-.4298,-.2082,-.9115;-2.5601,-1.427,-.3252;-2.5509,.9728,-.7947;.837,.0433,-.4767;3.4952,.5164,.2884;1.6893,-1.0078,-.1641;1.3339,1.3379,-.3847;3.0038,-.7815,.2038;2.6453,1.5753,-.0122;4.9078,.7705,.7169;-2.5137,-2.6391,.4341;-3.7756,1.5203,-.2913;3.6478,-1.6211,.4307;3.0074,2.5936,.0447;4.9652,.896,1.7996;5.5595,-.0599,.4499;5.3049,1.6768,.2622;-3.4793,-3.1226,.3161;-2.3384,-2.4431,1.4916;-1.7338,-3.2929,.0509;-4.5608,.7654,-.2615;-4.0649,2.3125,-.976;-3.6365,1.9414,.7045; 0.000000 5.365718 0.000000 4.351554 3.991516 0.000000 3.806517 3.541287 1.912956 0.000000 2.926824 2.964723 2.997604 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0098,-2.6026,.1323;.4234,2.666,-1.1021;-1.3648,.1313,2.03;-1.7649,-.0817,.1421;-.4515,-.1952,-.8371;-2.6544,-1.3333,-.2999;-2.5362,1.0963,-.6117;.8468,.0571,-.43;3.5354,.5261,.2875;1.6646,-.9807,.0225;1.4037,1.335,-.519;2.9891,-.7566,.3753;2.7275,1.5701,-.1696;4.9603,.7836,.7015;-2.5295,-2.6796,.2377;-3.8632,1.5148,-.1797;3.5952,-1.5857,.7186;3.1288,2.5722,-.2558;5.0044,1.0486,1.7631;5.58,-.1031,.5552;5.3917,1.6116,.1354;-3.5221,-3.1196,.1675;-2.2055,-2.6517,1.2785;-1.8221,-3.2395,-.3717;-4.5619,.6805,-.2539;-4.1524,2.311,-.8615;-3.8213,1.8926,.8431; 0.000000 5.442956 0.000000 4.088296 4.408219 0.000000 3.748883 3.726421 1.941571 0.000000 2.978390 3.003650 3.026697 1.642154 0.000000 3.901780 5.109874 3.039131 1.597849 2.537066 0.000000 5.177773 3.385821 3.046603 1.597058 2.462661 2.452380 0.000000 2.723414 2.727108 3.308782 2.677174 1.383777 3.769381 3.543628 0.000000 4.023904 4.024279 5.215758 5.337024 4.204810 6.489682 6.164270 2.821992 0.000000 1.752617 4.012902 3.800500 3.547410 2.415343 4.345357 4.728938 1.396661 2.416681 0.000000 4.010555 1.752819 3.951062 3.533270 2.425788 4.861697 3.948208 1.396844 2.418499 2.392442 0.000000 2.717406 4.525414 4.741550 4.807272 3.690849 5.712844 5.910639 2.428998 1.396983 1.388780 2.772747 0.000000 4.522574 2.716492 4.863706 4.796598 3.697014 6.116518 5.303460 2.427805 1.397037 2.770046 1.389188 2.403973 0.000000 5.234213 5.232497 6.495898 6.803619 5.710708 7.966599 7.617010 4.327682 1.505931 3.799317 3.800354 2.522783 2.522393 0.000000 3.541745 6.252234 3.531332 2.709832 3.412612 1.454994 3.870245 4.397164 6.860248 4.530344 5.671021 5.845671 6.772231 8.264776 0.000000 6.387215 4.533370 3.610896 2.656151 3.872492 3.096374 1.456987 4.936744 7.479011 6.068384 5.280897 7.240217 6.590980 8.897444 4.421065 0.000000 2.839394 5.608168 5.410110 5.596855 4.552914 6.337014 6.823212 3.401726 2.156138 2.139512 3.855483 1.082853 3.391290 2.734486 6.240223 8.126954 0.000000 5.605341 2.836194 5.601380 5.581176 4.562312 6.978548 5.864900 3.400540 2.155750 3.852811 2.139112 3.391020 1.082881 2.733084 7.735773 7.071923 4.295943 0.000000 5.652256 5.640068 6.440433 7.051831 6.170449 8.281663 7.905824 4.804003 2.146657 4.278020 4.272567 3.040794 3.031731 1.095058 8.543243 9.089868 3.164892 3.148844 0.000000 5.226248 6.083188 7.103571 7.356567 6.190811 8.369587 8.286936 4.837363 2.155916 4.047737 4.545759 2.678183 3.385541 1.091724 8.514973 9.608984 2.482817 3.718029 1.765479 0.000000 6.079493 5.227494 7.171494 7.354133 6.192931 8.579068 7.979633 4.836530 2.155694 4.541260 4.050747 3.382066 2.681862 1.091793 9.009459 9.260743 3.713458 2.489283 1.765274 1.775324 0.000000 4.561416 7.117056 4.323345 3.509661 4.357801 2.040179 4.399220 5.434689 7.944456 5.612356 6.676749 6.929799 7.820833 9.352595 1.087973 4.659916 7.301533 8.764179 9.623993 9.596807 10.091603 0.000000 3.413845 6.391915 3.002779 2.844442 3.686058 2.104975 4.210664 4.424164 6.636175 4.398638 5.670246 5.602735 6.652516 7.967611 1.090486 4.715292 5.924361 7.622241 8.118497 8.223955 8.786312 1.785123 0.000000 2.946057 6.360055 4.164070 3.199848 3.370899 2.081162 4.400713 4.241920 6.581589 4.173146 5.599443 5.465339 6.623623 7.958502 1.088705 5.177459 5.768087 7.635489 8.339447 8.092456 8.707946 1.787488 1.793252 0.000000 6.478533 5.432742 3.967211 2.925874 4.242911 2.774208 2.098632 5.447291 8.116834 6.450211 6.007218 7.712163 7.343958 9.570475 3.957567 1.090702 8.521658 7.919893 9.783484 10.204253 10.004551 3.962304 4.359395 4.783985 0.000000 7.195821 4.595902 4.569763 3.525956 4.469743 3.980047 2.037203 5.500746 7.975544 6.742020 5.651585 7.870242 6.954236 9.371060 5.361731 1.087449 8.815117 7.311035 9.608809 10.126988 9.621474 5.563102 5.744457 6.039714 1.787560 0.000000 6.637132 4.732807 3.247343 2.935638 4.305517 3.615895 2.098094 5.174987 7.503140 6.246943 5.428317 7.322416 6.634492 8.852411 4.789605 1.091094 8.192556 7.069162 8.913527 9.615122 9.244357 5.066412 4.842643 5.640105 1.794689 1.786163 0.000000 C9H11Cl2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.681,2.6898,-.5069;-.6921,-2.7524,-.5998;1.3743,.1712,1.9722;1.7929,-.0627,.0908;.4991,-.0136,-.9192;2.8167,.9623,-.5831;2.4259,-1.4504,-.3829;-.8187,-.0301,-.4972;-3.5419,-.0388,.2428;-1.5141,1.1632,-.2898;-1.5158,-1.2289,-.3295;-2.8548,1.1656,.0727;-2.8571,-1.2381,.0319;-4.986,-.045,.6698;2.8447,2.3969,-.3417;3.6981,-1.9123,.1564;-3.3634,2.1099,.2216;-3.3685,-2.1854,.1482;-5.058,-.0745,1.7621;-5.5025,.8539,.3278;-5.5086,-.9208,.2799;3.8803,2.7003,-.4803;2.5212,2.6242,.6745;2.2037,2.8906,-1.0702;4.486,-1.1944,-.0751;3.895,-2.8609,-.3375;3.6156,-2.0598,1.2343; 0.5134706 0.2872706 0.2133396 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= 465 465 465 465 465 MxSgAt= 27 MxSgA2= 27. 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= 450 RedAO= T EigKep= 1.28D-06 NBF= 450 NBsUse= 449 1.00D-06 EigRej= 7.42D-07 NBFU= 449 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= 465 465 465 465 465 MxSgAt= 27 MxSgA2= 27. 1 -4.64496245e-01 3.70027058e-01 3.07656952e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 16 15 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004697766 -0.014079559 -0.000572412 -0.007290589 0.012773738 -0.003534010 0.003102890 0.003056314 0.014835278 -0.001193514 -0.001431445 -0.006362400 -0.008301290 -0.003196240 -0.006676979 -0.003974533 0.002476817 -0.004900025 0.003573714 0.002169671 -0.004995536 0.007675871 0.001523441 0.001774853 0.002146473 0.000285387 0.000300107 0.003888818 0.004698336 0.000132506 0.005406119 -0.003411642 0.000792762 0.003232156 -0.003193336 0.001745967 0.001954668 0.004317362 0.000795414 0.003679399 0.000577341 0.000409407 -0.000342168 -0.012371916 0.005688635 -0.011532800 0.005536604 0.002735759 -0.000005367 -0.000728373 -0.000046053 -0.000075731 0.000665359 -0.000215935 -0.000301677 0.000257632 0.002509509 0.000937707 -0.001910982 -0.000508778 0.000268661 0.001919240 -0.000901206 -0.001953149 0.000238668 -0.000937983 0.000022357 0.001195332 0.000669272 0.001791423 -0.000072905 -0.001613041 -0.000090149 -0.002488082 -0.000442007 0.000635764 0.000728609 -0.001677185 0.001442714 0.000464628 0.000994080 0.014835278 0.004378167 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2235.55305635946 -2235.55305826764 -0.000001908179 -2235.55305827908 -0.000000011446 -2235.55305828589 -0.000000006807 -2235.55305828606 -0.000000000168 -2235.55305828621 -0.000000000155 -2235.55305828617 0.000000000046 -2235.55305828614 0.000000000023 -2235.55305828618 -0.000000000037 -2235.55305829 9 2.229967347798e+03 -8.761963127476e+03 2.561416801315e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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) PT86875S 2022-12-15T20:05:00.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl S P O O O C C C C C C C C C H H H H H H H H H H H 0.322519 0.320298 -0.211113 0.065768 -0.059780 -0.152129 -0.165289 -2.762467 0.207249 1.103880 1.121065 -0.280629 -0.268029 -0.557795 -0.352670 -0.378858 0.181083 0.180262 0.191815 0.164587 0.165072 0.185494 0.196735 0.189745 0.197561 0.193685 0.201941 -0.00000 -101.56817 -101.56716 -88.82132 -77.21932 -19.18926 -19.17153 -19.16969 -10.27127 -10.25512 -10.25501 -10.22689 -10.22666 -10.20396 -10.19288 -10.19284 -10.16557 -9.48298 -9.48189 -7.90934 -7.24763 -7.24659 -7.23781 -7.23734 -7.23675 -7.23617 -6.69930 -5.87379 -5.86594 -5.86584 -4.86185 -4.86103 -4.85963 -1.12025 -1.07342 -1.05062 -0.91629 -0.88850 -0.84405 -0.79190 -0.76339 -0.74615 -0.71872 -0.70902 -0.70171 -0.62868 -0.62759 -0.58663 -0.55400 -0.53600 -0.51810 -0.50232 -0.48636 -0.47398 -0.47293 -0.46508 -0.45543 -0.45191 -0.44871 -0.43183 -0.41491 -0.40992 -0.38988 -0.38653 -0.37967 -0.37742 -0.36987 -0.36201 -0.35123 -0.33835 -0.33506 -0.32659 -0.32539 -0.32388 -0.26329 -0.26274 -0.26067 -0.25685 -0.03847 -0.03377 -0.01844 -0.00149 0.00975 0.01464 0.01838 0.02508 0.02785 0.02892 0.02961 0.03650 0.04078 0.04942 0.05015 0.05449 0.05914 0.06456 0.06762 0.06979 0.07813 0.08112 0.08436 0.08713 0.08779 0.09500 0.09874 0.10127 0.10538 0.10872 0.11378 0.11473 0.11777 0.12065 0.12800 0.13145 0.13360 0.14572 0.14741 0.14889 0.15737 0.16289 0.16504 0.17076 0.17157 0.17508 0.17728 0.18011 0.18477 0.18880 0.19014 0.19549 0.19888 0.20580 0.21081 0.21397 0.22035 0.22299 0.22524 0.22964 0.23503 0.23720 0.24165 0.24290 0.24667 0.25232 0.25605 0.25973 0.26350 0.26645 0.27225 0.27697 0.28291 0.28550 0.28822 0.29872 0.30279 0.30844 0.30963 0.31803 0.32022 0.32572 0.32897 0.33467 0.33861 0.34317 0.35238 0.36267 0.36870 0.37765 0.37991 0.38869 0.39249 0.40979 0.42050 0.42109 0.42773 0.43235 0.44592 0.44831 0.46483 0.46988 0.47425 0.47922 0.48792 0.49219 0.50231 0.50980 0.52716 0.54510 0.55576 0.56289 0.56575 0.57441 0.57916 0.58338 0.59555 0.59667 0.60762 0.61748 0.62398 0.63002 0.63953 0.64422 0.65037 0.65518 0.65990 0.66858 0.67207 0.67953 0.68903 0.69714 0.70255 0.70762 0.71011 0.72223 0.73400 0.74250 0.76639 0.76977 0.80942 0.81220 0.82844 0.83447 0.84146 0.85064 0.85341 0.85888 0.86603 0.87435 0.88044 0.89072 0.89777 0.90723 0.91396 0.92068 0.92702 0.93401 0.94283 0.94647 0.95606 0.96519 0.97941 0.98548 0.99207 0.99808 1.00408 1.01568 1.02161 1.03762 1.05771 1.05937 1.06391 1.08232 1.08641 1.10136 1.10855 1.13153 1.17562 1.19627 1.20425 1.21619 1.23322 1.24136 1.24793 1.25792 1.27852 1.29478 1.31000 1.31396 1.34432 1.35001 1.36805 1.37384 1.39142 1.41731 1.44567 1.46170 1.46510 1.47376 1.47768 1.49989 1.51789 1.53692 1.54870 1.56036 1.56927 1.57846 1.59016 1.59072 1.59375 1.60398 1.62051 1.62638 1.63234 1.66786 1.67792 1.68109 1.68932 1.70293 1.70712 1.72317 1.72870 1.74679 1.76630 1.78622 1.79297 1.79990 1.81486 1.82423 1.85770 1.86401 1.87999 1.89874 1.90415 1.91147 1.94353 1.96267 1.96686 1.98547 2.00621 2.01409 2.02240 2.03854 2.07144 2.09200 2.12810 2.14129 2.15360 2.17252 2.18469 2.19540 2.20868 2.25917 2.28165 2.29261 2.29773 2.32491 2.35798 2.37368 2.43697 2.44804 2.44889 2.46407 2.47981 2.49391 2.49757 2.50522 2.52075 2.53669 2.55221 2.56011 2.56742 2.57403 2.57823 2.58871 2.60970 2.61434 2.63385 2.63560 2.66729 2.69723 2.72365 2.75448 2.76458 2.77551 2.77997 2.79917 2.82046 2.83162 2.86205 2.86873 2.88808 2.90030 2.91928 2.93763 2.96071 2.98270 3.00479 3.02494 3.03673 3.04411 3.07052 3.09356 3.10410 3.15449 3.16152 3.16444 3.21670 3.25015 3.31603 3.35530 3.39324 3.42814 3.43485 3.59511 3.67713 3.72058 3.78233 3.79133 3.80819 3.81089 3.81255 3.83686 3.96687 3.98841 4.01379 4.09885 4.14006 4.32215 4.82514 5.00684 5.01740 5.04422 5.07902 5.10043 5.17864 5.43783 5.48115 5.63691 7.22633 7.97898 9.79900 9.81313 13.94707 13.97553 14.02155 17.36888 17.38773 17.48224 23.45357 23.86711 23.89909 23.90919 23.91423 23.95524 24.00850 24.05591 24.13764 25.88776 25.91565 26.27926 26.34401 26.66212 26.73304 49.88041 49.88407 49.91882 163.33881 189.17795 215.79619 215.81266 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl S P O O O C C C C C C C C C H H H H H H H H H H H 0.409094 0.316363 -0.173420 0.045527 -0.088911 -0.191763 -0.175890 -2.427281 0.124524 0.630950 1.344398 -0.310584 -0.324844 -0.554988 -0.320959 -0.387770 0.184058 0.184057 0.193544 0.166012 0.166547 0.190038 0.199576 0.196221 0.200617 0.197307 0.207580 -0.00000 -4.63163607e-01 5.19300780e-01 -3.29753423e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1772 1.3199 -0.0838 1.7706 -85.1312 -113.9730 -132.8355 0.4873 -3.9714 -2.5710 25.5154 -3.3265 -22.1889 0.4873 -3.9714 -2.5710 6.1842 12.0984 -16.7472 40.3378 -11.2944 11.7288 -0.9651 0.1622 -4.4844 -6.2368 -3587.0263 -1933.4196 -631.4535 -59.3928 -72.1283 17.3941 -10.9793 -36.3833 -2.9826 -860.6130 -854.4196 -451.5679 -16.6564 -21.3010 -3.2570 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2235.5530583 1.937E-9 8.049E-6 18.492766,-1.8212215,-16.6715445,3.3243159,2.8667306,-0.8232964 C01 [X(C9H11Cl2O3P1S1)] 0.5181576 -0.4593363 0.0761849 -0.000001577 -0.000001483 -0.000002317 0.000001612 0.000000279 0.000001852 -0.000001173 -0.000002019 -0.000015446 -0.000006472 -0.000016253 0.000040236 0.000007484 -0.000016919 -0.000002483 0.000012755 0.000000113 -0.000013468 -0.000012097 0.000028065 -0.000006312 0.000002783 0.000016091 -0.000007844 0.000002613 0.000000505 0.000001499 -0.000003269 -0.000018022 0.000002040 -0.000010853 0.000014889 -0.000003910 0.000004474 0.000003642 0.000002132 0.000006723 -0.000005185 0.000004514 0.000000181 0.000000131 0.000001897 -0.000007899 0.000001396 -0.000001658 0.000003048 -0.000002245 -0.000002019 -0.000000332 -0.000002518 -0.000000157 0.000000193 0.000001582 0.000002789 -0.000000269 -0.000002123 0.000005273 0.000001209 -0.000002793 0.000000920 0.000000540 0.000001535 0.000002509 -0.000002206 0.000000281 -0.000003582 0.000000701 -0.000000344 -0.000001530 0.000003525 -0.000000730 -0.000004684 -0.000001943 -0.000001199 -0.000000952 -0.000000394 0.000002219 -0.000001636 0.000000642 0.000001104 0.000002334 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0098,-2.6026,.1323;.4234,2.666,-1.1021;-1.3648,.1313,2.03;-1.7649,-.0817,.1421;-.4515,-.1952,-.8371;-2.6544,-1.3333,-.2999;-2.5362,1.0963,-.6117;.8468,.0571,-.43;3.5354,.5261,.2875;1.6646,-.9807,.0225;1.4037,1.335,-.519;2.9891,-.7566,.3753;2.7275,1.5701,-.1696;4.9603,.7836,.7015;-2.5296,-2.6796,.2377;-3.8632,1.5148,-.1796;3.5952,-1.5857,.7186;3.1288,2.5722,-.2558;5.0044,1.0486,1.7631;5.58,-.1031,.5552;5.3917,1.6116,.1354;-3.5221,-3.1196,.1675;-2.2055,-2.6517,1.2785;-1.8221,-3.2395,-.3717;-4.5619,.6805,-.2539;-4.1524,2.311,-.8615;-3.8213,1.8926,.8431; Gaussian 16 GINC-CIBELES2-315 APULGAR Optimization tolclofosmethyl CONF1 water EM64L-G16RevC.01 75 C1[X(C9H11Cl2O3PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0098,-2.6026,.1323;.4234,2.666,-1.1021;-1.3648,.1313,2.03;-1.7649,-.0817,.1421;-.4515,-.1952,-.8371;-2.6544,-1.3333,-.2999;-2.5362,1.0963,-.6117;.8468,.0571,-.43;3.5354,.5261,.2875;1.6646,-.9807,.0225;1.4037,1.335,-.519;2.9891,-.7566,.3753;2.7275,1.5701,-.1696;4.9603,.7836,.7015;-2.5295,-2.6796,.2377;-3.8632,1.5148,-.1797;3.5952,-1.5857,.7186;3.1288,2.5722,-.2558;5.0044,1.0486,1.7631;5.58,-.1031,.5552;5.3917,1.6116,.1354;-3.5221,-3.1196,.1675;-2.2055,-2.6517,1.2785;-1.8221,-3.2395,-.3717;-4.5619,.6805,-.2539;-4.1524,2.311,-.8615;-3.8213,1.8926,.8431; Optimization tolclofosmethyl CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 32 31 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/tolclofosmethyl/gaussian/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 6 7 8 8 9 9 9 10 11 12 13 14 14 14 15 15 15 16 16 16 10 11 4 5 6 7 8 15 16 10 11 12 13 14 12 13 17 18 19 20 21 22 23 24 25 26 27 1.7526 1.7528 1.9416 1.6422 1.5978 1.5971 1.3838 1.455 1.457 1.3967 1.3968 1.397 1.397 1.5059 1.3888 1.3892 1.0829 1.0829 1.0951 1.0917 1.0918 1.088 1.0905 1.0887 1.0907 1.0874 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 3 5 5 6 4 4 4 5 5 10 12 12 13 1 1 8 2 2 8 9 9 10 9 9 11 9 9 9 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 4 4 4 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 6 7 6 7 7 8 15 16 10 11 11 13 14 14 8 12 12 8 13 13 10 17 17 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 114.9961 118.0061 118.5247 103.0719 98.9658 100.276 124.2187 125.0917 120.7827 120.6132 121.4747 117.8362 118.7229 120.6513 120.6165 119.2842 119.3216 121.3914 119.5303 119.2167 121.248 120.3412 120.2644 119.3944 120.4584 120.2209 119.3207 110.2427 111.1854 111.1633 107.6738 107.6507 108.7914 105.7925 110.7593 108.9524 110.0581 110.4101 110.7518 110.0917 105.4628 110.0244 110.3053 110.6866 110.1472 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 6 7 3 5 7 3 5 6 4 4 4 4 4 4 4 4 5 5 11 11 5 5 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 1 1 8 8 2 2 8 8 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 6 6 6 7 7 7 8 8 15 15 15 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13 8 8 8 15 15 15 16 16 16 10 11 22 23 24 25 26 27 1 12 1 12 2 13 2 13 10 17 10 17 11 18 11 18 19 20 21 19 20 21 9 17 9 17 9 18 9 18 -10.4476 -140.2488 116.9226 -40.9822 86.9569 -171.2315 -60.0744 174.9912 69.8436 93.2349 -90.002 150.6131 31.3789 -90.681 -60.4017 -179.3861 61.8515 -2.4599 176.9295 -179.3382 0.0512 2.3263 -176.8545 179.1761 -0.0046 -0.4636 179.4889 178.4317 -1.6158 0.51 -179.4382 -178.3856 1.6661 -90.0464 29.2921 150.6582 88.8278 -151.8337 -30.4675 179.5761 -0.3769 0.1869 -179.7661 -179.4638 0.485 -0.2805 179.6682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00005 0.00076 0.00136 0.00355 0.00649 0.01217 0.01341 0.01601 0.01711 0.01874 0.01955 0.02293 0.02406 0.02505 0.02889 0.03028 0.05488 0.05733 0.08262 0.08299 0.08329 0.08368 0.10857 0.11084 0.11680 0.11861 0.12057 0.12297 0.12366 0.12945 0.13515 0.14397 0.14473 0.14895 0.15419 0.15762 0.16978 0.18091 0.18648 0.18719 0.18797 0.18951 0.19149 0.19525 0.20202 0.21816 0.22662 0.25035 0.26013 0.27441 0.27933 0.30235 0.31031 0.31665 0.32459 0.33078 0.33745 0.33873 0.34156 0.34410 0.34427 0.34495 0.35400 0.35548 0.36045 0.36137 0.36813 0.39240 0.39538 0.41561 0.43535 0.46003 0.47920 0.50879 0.54462 Angle between quadratic step and forces= 87.04 degrees. 1 2 3 0.00448685 0.00002996 0.00000000 0.00002899 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.31197 3.31235 3.66904 3.10322 3.01950 3.01800 2.61496 2.74954 2.75331 2.63931 2.63965 2.63991 2.64002 2.84580 2.62441 2.62519 2.04630 2.04635 2.06936 2.06306 2.06319 2.05597 2.06072 2.05736 2.06113 2.05498 2.06187 2.00706 2.05959 2.06865 1.79894 1.72728 1.75015 2.16802 2.18326 2.10806 2.10510 2.12013 2.05663 2.07211 2.10576 2.10515 2.08190 2.08256 2.11868 2.08620 2.08072 2.11618 2.10035 2.09901 2.08383 2.10240 2.09825 2.08254 1.92410 1.94055 1.94017 1.87926 1.87886 1.89877 1.84643 1.93311 1.90158 1.92088 1.92702 1.93298 1.92146 1.84067 1.92029 1.92519 1.93185 1.92243 -0.18234 -2.44780 2.04068 -0.71527 1.51768 -2.98855 -1.04850 3.05417 1.21900 1.62726 -1.57083 2.62869 0.54767 -1.58268 -1.05421 -3.13088 1.07951 -0.04293 3.08800 -3.13004 0.00089 0.04060 -3.08669 3.12721 -0.00008 -0.00809 3.13267 3.11422 -0.02820 0.00890 -3.13179 -3.11342 0.02908 -1.57161 0.51124 2.62948 1.55034 -2.65000 -0.53176 3.13419 -0.00658 0.00326 -3.13751 -3.13223 0.00846 -0.00490 3.13580 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00008 0.00005 -0.00001 0.00009 0.00001 0.00001 -0.00001 0.00019 -0.00013 0.00016 -0.00015 0.00001 -0.00015 0.00019 0.00002 -0.00001 0.00001 0.00009 -0.00007 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00005 0.00014 -0.00009 -0.00028 0.00012 0.00004 0.00005 -0.00009 -0.00004 -0.00012 0.00009 0.00003 -0.00000 -0.00042 0.00043 -0.00003 0.00005 -0.00002 0.00009 -0.00005 -0.00004 0.00001 -0.00004 0.00003 0.00003 0.00004 -0.00006 -0.00000 -0.00021 0.00021 -0.00032 0.00030 0.00002 -0.00002 -0.00003 0.00004 0.00002 0.00002 -0.00002 0.00004 -0.00000 -0.00003 -0.00002 -0.00000 0.00001 -0.00108 -0.00106 -0.00108 0.00007 -0.00001 0.00006 0.00028 0.00017 0.00043 -0.00023 -0.00024 0.00094 0.00094 0.00097 0.00087 0.00087 0.00088 0.00009 0.00005 0.00010 0.00006 -0.00013 -0.00006 -0.00014 -0.00007 -0.00004 -0.00006 -0.00005 -0.00007 0.00003 0.00004 0.00004 0.00006 0.01547 0.01493 0.01496 0.01546 0.01492 0.01495 -0.00004 -0.00002 -0.00000 0.00002 0.00010 0.00009 0.00003 0.00001 0.00002 -0.00003 -0.00008 0.00005 -0.00001 0.00009 0.00001 0.00001 -0.00001 0.00019 -0.00013 0.00016 -0.00015 0.00001 -0.00015 0.00019 0.00002 -0.00001 0.00001 0.00009 -0.00007 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00005 0.00014 -0.00009 -0.00028 0.00012 0.00004 0.00005 -0.00009 -0.00004 -0.00012 0.00009 0.00003 -0.00000 -0.00042 0.00043 -0.00003 0.00005 -0.00002 0.00009 -0.00005 -0.00004 0.00001 -0.00004 0.00003 0.00003 0.00004 -0.00006 -0.00000 -0.00021 0.00021 -0.00032 0.00030 0.00002 -0.00002 -0.00003 0.00004 0.00002 0.00002 -0.00002 0.00004 -0.00000 -0.00003 -0.00002 -0.00000 0.00001 -0.00108 -0.00106 -0.00108 0.00007 -0.00001 0.00006 0.00028 0.00017 0.00043 -0.00023 -0.00024 0.00094 0.00094 0.00097 0.00087 0.00087 0.00088 0.00009 0.00005 0.00010 0.00006 -0.00013 -0.00006 -0.00014 -0.00007 -0.00004 -0.00006 -0.00005 -0.00007 0.00003 0.00004 0.00004 0.00006 0.01547 0.01493 0.01496 0.01546 0.01492 0.01495 -0.00004 -0.00002 -0.00000 0.00002 0.00010 0.00009 0.00003 0.00001 3.31199 3.31232 3.66896 3.10327 3.01949 3.01809 2.61497 2.74954 2.75330 2.63950 2.63952 2.64007 2.63987 2.84581 2.62427 2.62537 2.04632 2.04634 2.06937 2.06315 2.06312 2.05597 2.06073 2.05737 2.06114 2.05499 2.06188 2.00711 2.05973 2.06855 1.79866 1.72740 1.75019 2.16807 2.18317 2.10802 2.10498 2.12022 2.05666 2.07210 2.10534 2.10558 2.08187 2.08261 2.11866 2.08629 2.08068 2.11613 2.10036 2.09897 2.08385 2.10242 2.09829 2.08248 1.92410 1.94034 1.94037 1.87894 1.87916 1.89879 1.84641 1.93308 1.90162 1.92089 1.92704 1.93296 1.92151 1.84067 1.92026 1.92517 1.93184 1.92244 -0.18342 -2.44887 2.03961 -0.71521 1.51767 -2.98849 -1.04822 3.05435 1.21943 1.62703 -1.57107 2.62963 0.54861 -1.58172 -1.05334 -3.13001 1.08039 -0.04284 3.08805 -3.12994 0.00095 0.04047 -3.08675 3.12707 -0.00015 -0.00813 3.13261 3.11417 -0.02827 0.00893 -3.13175 -3.11337 0.02913 -1.55614 0.52617 2.64444 1.56580 -2.63508 -0.51681 3.13415 -0.00660 0.00326 -3.13749 -3.13214 0.00855 -0.00487 3.13582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.026134 0.004487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.876107e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 466 A 450 A 450 726 466 77 77 1735.0471785852 27 27 27 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 -0.0329800118 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.442956 0.000000 4.088296 4.408219 0.000000 3.748883 3.726421 1.941571 0.000000 2.978390 3.003650 3.026697 1.642154 0.000000 3.901780 5.109874 3.039131 1.597849 2.537066 0.000000 5.177773 3.385821 3.046603 1.597058 2.462661 2.452380 0.000000 2.723414 2.727108 3.308782 2.677174 1.383777 3.769381 3.543628 0.000000 4.023904 4.024279 5.215758 5.337024 4.204810 6.489682 6.164270 2.821992 0.000000 1.752617 4.012902 3.800500 3.547410 2.415343 4.345357 4.728938 1.396661 2.416681 0.000000 4.010555 1.752819 3.951062 3.533270 2.425788 4.861697 3.948208 1.396844 2.418499 2.392442 0.000000 2.717406 4.525414 4.741550 4.807272 3.690849 5.712844 5.910639 2.428998 1.396983 1.388780 2.772747 0.000000 4.522574 2.716492 4.863706 4.796598 3.697014 6.116518 5.303460 2.427805 1.397037 2.770046 1.389188 2.403973 0.000000 5.234213 5.232497 6.495898 6.803619 5.710708 7.966599 7.617010 4.327682 1.505931 3.799317 3.800354 2.522783 2.522393 0.000000 3.541745 6.252234 3.531332 2.709832 3.412612 1.454994 3.870245 4.397164 6.860248 4.530344 5.671021 5.845671 6.772231 8.264776 0.000000 6.387215 4.533370 3.610896 2.656151 3.872492 3.096374 1.456987 4.936744 7.479011 6.068384 5.280897 7.240217 6.590980 8.897444 4.421065 0.000000 2.839394 5.608168 5.410110 5.596855 4.552914 6.337014 6.823212 3.401726 2.156138 2.139512 3.855483 1.082853 3.391290 2.734486 6.240223 8.126954 0.000000 5.605341 2.836194 5.601380 5.581176 4.562312 6.978548 5.864900 3.400540 2.155750 3.852811 2.139112 3.391020 1.082881 2.733084 7.735773 7.071923 4.295943 0.000000 5.652256 5.640068 6.440433 7.051831 6.170449 8.281663 7.905824 4.804003 2.146657 4.278020 4.272567 3.040794 3.031731 1.095058 8.543243 9.089868 3.164892 3.148844 0.000000 5.226248 6.083188 7.103571 7.356567 6.190811 8.369587 8.286936 4.837363 2.155916 4.047737 4.545759 2.678183 3.385541 1.091724 8.514973 9.608984 2.482817 3.718029 1.765479 0.000000 6.079493 5.227494 7.171494 7.354133 6.192931 8.579068 7.979633 4.836530 2.155694 4.541260 4.050747 3.382066 2.681862 1.091793 9.009459 9.260743 3.713458 2.489283 1.765274 1.775324 0.000000 4.561416 7.117056 4.323345 3.509661 4.357801 2.040179 4.399220 5.434689 7.944456 5.612356 6.676749 6.929799 7.820833 9.352595 1.087973 4.659916 7.301533 8.764179 9.623993 9.596807 10.091603 0.000000 3.413845 6.391915 3.002779 2.844442 3.686058 2.104975 4.210664 4.424164 6.636175 4.398638 5.670246 5.602735 6.652516 7.967611 1.090486 4.715292 5.924361 7.622241 8.118497 8.223955 8.786312 1.785123 0.000000 2.946057 6.360055 4.164070 3.199848 3.370899 2.081162 4.400713 4.241920 6.581589 4.173146 5.599443 5.465339 6.623623 7.958502 1.088705 5.177459 5.768087 7.635489 8.339447 8.092456 8.707946 1.787488 1.793252 0.000000 6.478533 5.432742 3.967211 2.925874 4.242911 2.774208 2.098632 5.447291 8.116834 6.450211 6.007218 7.712163 7.343958 9.570475 3.957567 1.090702 8.521658 7.919893 9.783484 10.204253 10.004551 3.962304 4.359395 4.783985 0.000000 7.195821 4.595902 4.569763 3.525956 4.469743 3.980047 2.037203 5.500746 7.975544 6.742020 5.651585 7.870242 6.954236 9.371060 5.361731 1.087449 8.815117 7.311035 9.608809 10.126988 9.621474 5.563102 5.744457 6.039714 1.787560 0.000000 6.637132 4.732807 3.247343 2.935638 4.305517 3.615895 2.098094 5.174987 7.503140 6.246943 5.428317 7.322416 6.634492 8.852411 4.789605 1.091094 8.192556 7.069162 8.913527 9.615122 9.244357 5.066412 4.842643 5.640105 1.794689 1.786163 0.000000 C9H11Cl2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.681,2.6898,-.5069;-.6921,-2.7524,-.5998;1.3743,.1712,1.9722;1.7929,-.0627,.0908;.4991,-.0136,-.9192;2.8167,.9623,-.5831;2.4259,-1.4504,-.3829;-.8187,-.0301,-.4972;-3.5419,-.0388,.2428;-1.5141,1.1632,-.2898;-1.5158,-1.2289,-.3295;-2.8548,1.1656,.0727;-2.8571,-1.2381,.0319;-4.986,-.045,.6698;2.8447,2.3969,-.3417;3.6981,-1.9123,.1564;-3.3634,2.1099,.2216;-3.3685,-2.1854,.1482;-5.058,-.0745,1.7621;-5.5025,.8539,.3278;-5.5086,-.9208,.2799;3.8803,2.7003,-.4803;2.5212,2.6242,.6745;2.2037,2.8906,-1.0702;4.486,-1.1944,-.0751;3.895,-2.8609,-.3375;3.6156,-2.0598,1.2343; 0.5134706 0.2872706 0.2133396 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= 450 RedAO= T EigKep= 1.28D-06 NBF= 450 NBsUse= 449 1.00D-06 EigRej= 7.42D-07 NBFU= 449 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= 465 465 465 465 465 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2235.55305828611 -2235.55305828606 0.000000000053 -2235.55305829 2 2.229967347909e+03 -8.761963128039e+03 2.561416801767e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8320 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 81 IRICut= 202 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.41D-14 1.19D-09 XBig12= 2.03D+02 6.35D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.41D-14 1.19D-09 XBig12= 3.09D+01 1.23D+00. 81 vectors produced by pass 2 Test12= 3.41D-14 1.19D-09 XBig12= 2.15D-01 5.52D-02. 81 vectors produced by pass 3 Test12= 3.41D-14 1.19D-09 XBig12= 1.79D-03 4.14D-03. 81 vectors produced by pass 4 Test12= 3.41D-14 1.19D-09 XBig12= 1.16D-05 3.62D-04. 74 vectors produced by pass 5 Test12= 3.41D-14 1.19D-09 XBig12= 3.13D-08 1.38D-05. 40 vectors produced by pass 6 Test12= 3.41D-14 1.19D-09 XBig12= 5.14D-11 5.79D-07. 3 vectors produced by pass 7 Test12= 3.41D-14 1.19D-09 XBig12= 7.17D-14 3.10D-08. 1 vectors produced by pass 8 Test12= 3.41D-14 1.19D-09 XBig12= 1.01D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 523 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.508 -0.592 283.337 -23.303 1.817 203.159 289.446 -0.884 304.302 -31.293 5.225 231.908 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32399.600S 2022-12-15T20:27:41.000 -101.56817 -101.56716 -88.82132 -77.21932 -19.18926 -19.17153 -19.16969 -10.27127 -10.25512 -10.25501 -10.22689 -10.22666 -10.20396 -10.19288 -10.19284 -10.16557 -9.48298 -9.48189 -7.90934 -7.24763 -7.24659 -7.23781 -7.23734 -7.23675 -7.23617 -6.69930 -5.87379 -5.86594 -5.86584 -4.86185 -4.86103 -4.85963 -1.12025 -1.07342 -1.05062 -0.91629 -0.88850 -0.84405 -0.79190 -0.76339 -0.74615 -0.71872 -0.70902 -0.70171 -0.62868 -0.62759 -0.58663 -0.55400 -0.53600 -0.51810 -0.50232 -0.48636 -0.47398 -0.47293 -0.46508 -0.45543 -0.45191 -0.44871 -0.43183 -0.41491 -0.40992 -0.38988 -0.38653 -0.37967 -0.37742 -0.36987 -0.36201 -0.35123 -0.33835 -0.33506 -0.32659 -0.32539 -0.32388 -0.26329 -0.26274 -0.26067 -0.25685 -0.03847 -0.03377 -0.01844 -0.00149 0.00975 0.01464 0.01838 0.02508 0.02785 0.02892 0.02961 0.03650 0.04078 0.04942 0.05015 0.05449 0.05914 0.06456 0.06762 0.06979 0.07813 0.08112 0.08436 0.08713 0.08779 0.09500 0.09874 0.10127 0.10538 0.10872 0.11378 0.11473 0.11777 0.12065 0.12800 0.13145 0.13360 0.14572 0.14741 0.14889 0.15737 0.16289 0.16504 0.17076 0.17157 0.17508 0.17728 0.18011 0.18477 0.18880 0.19014 0.19549 0.19888 0.20580 0.21081 0.21397 0.22035 0.22299 0.22524 0.22964 0.23503 0.23720 0.24165 0.24290 0.24667 0.25232 0.25605 0.25973 0.26350 0.26645 0.27225 0.27697 0.28291 0.28550 0.28822 0.29872 0.30279 0.30844 0.30963 0.31803 0.32022 0.32572 0.32897 0.33467 0.33861 0.34317 0.35238 0.36267 0.36870 0.37765 0.37991 0.38869 0.39249 0.40979 0.42050 0.42109 0.42773 0.43235 0.44592 0.44831 0.46483 0.46988 0.47425 0.47922 0.48792 0.49219 0.50231 0.50980 0.52716 0.54510 0.55576 0.56289 0.56575 0.57441 0.57916 0.58338 0.59555 0.59667 0.60762 0.61748 0.62398 0.63002 0.63953 0.64422 0.65037 0.65518 0.65990 0.66858 0.67207 0.67953 0.68903 0.69714 0.70255 0.70762 0.71011 0.72223 0.73400 0.74250 0.76639 0.76977 0.80942 0.81220 0.82844 0.83447 0.84146 0.85064 0.85341 0.85888 0.86603 0.87435 0.88044 0.89072 0.89777 0.90723 0.91396 0.92068 0.92702 0.93401 0.94283 0.94647 0.95606 0.96519 0.97941 0.98548 0.99207 0.99808 1.00408 1.01568 1.02161 1.03762 1.05771 1.05937 1.06391 1.08232 1.08641 1.10136 1.10855 1.13153 1.17562 1.19627 1.20425 1.21619 1.23322 1.24136 1.24793 1.25792 1.27852 1.29478 1.31000 1.31396 1.34432 1.35001 1.36805 1.37384 1.39142 1.41731 1.44567 1.46170 1.46510 1.47376 1.47768 1.49989 1.51789 1.53692 1.54870 1.56036 1.56927 1.57846 1.59016 1.59072 1.59375 1.60398 1.62051 1.62638 1.63234 1.66786 1.67792 1.68109 1.68932 1.70293 1.70712 1.72317 1.72870 1.74679 1.76630 1.78622 1.79297 1.79990 1.81486 1.82423 1.85770 1.86401 1.87999 1.89874 1.90415 1.91147 1.94353 1.96267 1.96686 1.98547 2.00621 2.01409 2.02240 2.03854 2.07144 2.09200 2.12810 2.14129 2.15360 2.17252 2.18469 2.19540 2.20868 2.25917 2.28165 2.29261 2.29773 2.32491 2.35798 2.37368 2.43697 2.44804 2.44889 2.46407 2.47981 2.49391 2.49757 2.50522 2.52075 2.53669 2.55221 2.56011 2.56742 2.57403 2.57823 2.58871 2.60970 2.61434 2.63385 2.63560 2.66729 2.69723 2.72365 2.75448 2.76458 2.77551 2.77997 2.79917 2.82046 2.83162 2.86205 2.86873 2.88808 2.90030 2.91928 2.93763 2.96071 2.98270 3.00479 3.02494 3.03673 3.04411 3.07052 3.09356 3.10410 3.15449 3.16152 3.16444 3.21670 3.25015 3.31603 3.35530 3.39324 3.42814 3.43485 3.59511 3.67713 3.72058 3.78233 3.79133 3.80819 3.81089 3.81255 3.83686 3.96687 3.98841 4.01379 4.09885 4.14006 4.32215 4.82514 5.00684 5.01740 5.04422 5.07902 5.10043 5.17864 5.43783 5.48115 5.63691 7.22633 7.97898 9.79900 9.81313 13.94707 13.97553 14.02155 17.36888 17.38773 17.48224 23.45357 23.86711 23.89909 23.90919 23.91423 23.95524 24.00850 24.05591 24.13764 25.88776 25.91565 26.27926 26.34401 26.66212 26.73304 49.88041 49.88407 49.91882 163.33881 189.17795 215.79619 215.81266 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl S P O O O C C C C C C C C C H H H H H H H H H H H 0.409094 0.316363 -0.173420 0.045527 -0.088911 -0.191763 -0.175890 -2.427282 0.124524 0.630950 1.344398 -0.310584 -0.324844 -0.554988 -0.320959 -0.387770 0.184058 0.184057 0.193544 0.166012 0.166547 0.190038 0.199576 0.196221 0.200617 0.197307 0.207580 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl S P O O O C C C C C C C C C 0.409094 0.316363 -0.173420 0.045527 -0.088911 -0.191763 -0.175890 -2.427282 0.124524 0.630950 1.344398 -0.126526 -0.140787 -0.028886 0.264876 0.217734 0.00000 -4.63163696e-01 5.19300713e-01 -3.29753209e-02 2.86508056e+02 -5.91752172e-01 2.83336971e+02 -2.33028669e+01 1.81677315e+00 2.03158916e+02 -10.7585 -8.5188 -0.0003 0.0023 0.0025 4.8278 16.8498 26.3548 41.2665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5271 26.3282 41.2070 44.8666 69.8798 93.3249 96.3992 115.0792 137.7067 162.9812 169.9547 187.6490 193.6501 201.1901 235.6359 251.5766 263.4856 314.0232 324.8256 361.4688 402.3033 418.5904 438.6475 453.8367 505.0584 522.2018 566.9590 576.5048 586.1208 693.1374 739.8493 776.0417 793.0921 800.8892 867.5067 876.1963 905.4085 931.7788 1007.7209 1033.5412 1041.2574 1058.0993 1093.3558 1167.9553 1169.6908 1190.9091 1194.3358 1227.4312 1240.8730 1268.3205 1303.7855 1404.8329 1413.0564 1469.6053 1469.9115 1471.2355 1472.0277 1474.6197 1476.2236 1480.1139 1485.5957 1489.0217 1591.5325 1625.2778 3029.4019 3050.1016 3059.1143 3088.2054 3116.2126 3133.4741 3149.5262 3163.3152 3164.8385 3196.8620 3197.8244 5.9470 1.0154 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2235.5530583 1.493E-9 8.049E-6 0.1909813 0.2096099 -2235.3434484 -2235.3425042 -2235.4121164 18.4927664,-1.8212217,-16.6715447,3.3243161,2.8667306,-0.8232966 C01 [X(C9H11Cl2O3P1S1)] 0.5181576 -0.4593362 0.0761849 -0.2479822 -0.3147447 0.0023507 -0.3335199 -0.9319135 0.0447768 0.018862 0.0462825 -0.0711328 -0.3679577 0.3643494 -0.1653638 0.413145 -0.6704848 0.2718939 -0.1904433 0.2585674 -0.1844764 -0.6746003 -0.0641148 -0.1473666 0.0257683 -0.5594923 -0.0984351 -0.0445861 -0.1088526 -1.3332788 3.5367502 0.4000184 0.3494291 -0.2200698 2.8317564 0.1223064 0.0970844 0.1589419 3.697476 -2.7850977 -0.2641187 0.2557192 -0.1654502 -0.6176598 -0.075362 0.3295752 -0.0631935 -1.1705629 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-0.2659018 0.178318 0.288125 0.0938256 0.0419443 -0.0307344 0.0523821 0.0392216 0.0479894 -0.0389666 0.0406681 0.1790405 0.1118558 -0.0340505 -0.0099396 -0.0461396 0.0085612 0.0264779 -0.0129797 0.0313988 0.1874543 -0.0505495 -0.026324 -0.0198184 -0.0310513 0.1215571 -0.0620949 -0.0461577 -0.0657717 -0.1069257 -0.0634245 0.0515433 -0.0184674 0.1078568 -0.0709536 -0.0300767 0.0335132 -0.0346475 0.1171232 -0.0335653 -0.0558356 -0.0074755 -0.0807766 -0.0323818 0.0977046 0.06185 0.1152711 0.0473653 -0.0781427 -0.1034371 -0.0133717 -0.0470953 -0.0111587 0.0103864 -0.0213679 0.0171267 0.1290617 0.1113247 0.0461013 -0.0585583 -0.020899 0.0370984 -0.0524869 -0.0427329 0.0558195 -0.0536864 0.0399508 0.120828 0.0863388 0.021626 -0.0460848 -0.0154056 0.1183461 -0.0180813 0.0348594 -0.0788794 -0.002683 -0.009517 -0.1055143 -0.0437128 -0.0169161 0.0265959 -0.0504239 0.1172587 0.008845 0.0535879 -0.0044639 0.0796689 0.0076521 0.0902008 -0.017903 0.102724 0.0369951 0.0026646 0.0185225 -0.0655135 0.0193317 0.084255 -0.0587188 0.0520347 -0.1107091 -0.0620658 285.5249704|5.0229056|280.1023846|24.6789884|-15.4617488|207.3765882 -0.000001576 -0.000001484 -0.000002318 0.000001612 0.000000278 0.000001852 -0.000001173 -0.000002020 -0.000015446 -0.000006471 -0.000016250 0.000040235 0.000007484 -0.000016919 -0.000002483 0.000012754 0.000000112 -0.000013468 -0.000012097 0.000028064 -0.000006311 0.000002782 0.000016091 -0.000007846 0.000002609 0.000000508 0.000001498 -0.000003269 -0.000018033 0.000002042 -0.000010851 0.000014899 -0.000003909 0.000004477 0.000003647 0.000002132 0.000006726 -0.000005188 0.000004516 0.000000181 0.000000131 0.000001898 -0.000007899 0.000001396 -0.000001657 0.000003048 -0.000002245 -0.000002020 -0.000000332 -0.000002518 -0.000000157 0.000000192 0.000001581 0.000002789 -0.000000268 -0.000002123 0.000005273 0.000001209 -0.000002793 0.000000920 0.000000540 0.000001535 0.000002510 -0.000002206 0.000000281 -0.000003582 0.000000701 -0.000000344 -0.000001531 0.000003525 -0.000000730 -0.000004684 -0.000001943 -0.000001199 -0.000000952 -0.000000394 0.000002219 -0.000001635 0.000000642 0.000001104 0.000002335 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0098,-2.6026,.1323;.4234,2.666,-1.1021;-1.3648,.1313,2.03;-1.7649,-.0817,.1421;-.4515,-.1952,-.8371;-2.6544,-1.3333,-.2999;-2.5362,1.0963,-.6117;.8468,.0571,-.43;3.5354,.5261,.2875;1.6646,-.9807,.0225;1.4037,1.335,-.519;2.9891,-.7566,.3753;2.7275,1.5701,-.1696;4.9603,.7836,.7015;-2.5296,-2.6796,.2377;-3.8632,1.5148,-.1796;3.5952,-1.5857,.7186;3.1288,2.5722,-.2558;5.0044,1.0486,1.7631;5.58,-.1031,.5552;5.3917,1.6116,.1354;-3.5221,-3.1196,.1675;-2.2055,-2.6517,1.2785;-1.8221,-3.2395,-.3717;-4.5619,.6805,-.2539;-4.1524,2.311,-.8615;-3.8213,1.8926,.8431; Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H11Cl2O3PS)] 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 0 0 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0098,-2.6026,.1323;.4234,2.666,-1.1021;-1.3648,.1313,2.03;-1.7649,-.0817,.1421;-.4515,-.1952,-.8371;-2.6544,-1.3333,-.2999;-2.5362,1.0963,-.6117;.8468,.0571,-.43;3.5354,.5261,.2875;1.6646,-.9807,.0225;1.4037,1.335,-.519;2.9891,-.7566,.3753;2.7275,1.5701,-.1696;4.9603,.7836,.7015;-2.5295,-2.6796,.2377;-3.8632,1.5148,-.1797;3.5952,-1.5857,.7186;3.1288,2.5722,-.2558;5.0044,1.0486,1.7631;5.58,-.1031,.5552;5.3917,1.6116,.1354;-3.5221,-3.1196,.1675;-2.2055,-2.6517,1.2785;-1.8221,-3.2395,-.3717;-4.5619,.6805,-.2539;-4.1524,2.311,-.8615;-3.8213,1.8926,.8431; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/tolclofosmethyl/gaussian/water/CO #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 tolclofosmethyl CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 32 31 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 466 A 450 A 450 726 466 77 77 1735.0471785852 27 27 27 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 -0.0329800118 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.442956 0.000000 4.088296 4.408219 0.000000 3.748883 3.726421 1.941571 0.000000 2.978390 3.003650 3.026697 1.642154 0.000000 3.901780 5.109874 3.039131 1.597849 2.537066 0.000000 5.177773 3.385821 3.046603 1.597058 2.462661 2.452380 0.000000 2.723414 2.727108 3.308782 2.677174 1.383777 3.769381 3.543628 0.000000 4.023904 4.024279 5.215758 5.337024 4.204810 6.489682 6.164270 2.821992 0.000000 1.752617 4.012902 3.800500 3.547410 2.415343 4.345357 4.728938 1.396661 2.416681 0.000000 4.010555 1.752819 3.951062 3.533270 2.425788 4.861697 3.948208 1.396844 2.418499 2.392442 0.000000 2.717406 4.525414 4.741550 4.807272 3.690849 5.712844 5.910639 2.428998 1.396983 1.388780 2.772747 0.000000 4.522574 2.716492 4.863706 4.796598 3.697014 6.116518 5.303460 2.427805 1.397037 2.770046 1.389188 2.403973 0.000000 5.234213 5.232497 6.495898 6.803619 5.710708 7.966599 7.617010 4.327682 1.505931 3.799317 3.800354 2.522783 2.522393 0.000000 3.541745 6.252234 3.531332 2.709832 3.412612 1.454994 3.870245 4.397164 6.860248 4.530344 5.671021 5.845671 6.772231 8.264776 0.000000 6.387215 4.533370 3.610896 2.656151 3.872492 3.096374 1.456987 4.936744 7.479011 6.068384 5.280897 7.240217 6.590980 8.897444 4.421065 0.000000 2.839394 5.608168 5.410110 5.596855 4.552914 6.337014 6.823212 3.401726 2.156138 2.139512 3.855483 1.082853 3.391290 2.734486 6.240223 8.126954 0.000000 5.605341 2.836194 5.601380 5.581176 4.562312 6.978548 5.864900 3.400540 2.155750 3.852811 2.139112 3.391020 1.082881 2.733084 7.735773 7.071923 4.295943 0.000000 5.652256 5.640068 6.440433 7.051831 6.170449 8.281663 7.905824 4.804003 2.146657 4.278020 4.272567 3.040794 3.031731 1.095058 8.543243 9.089868 3.164892 3.148844 0.000000 5.226248 6.083188 7.103571 7.356567 6.190811 8.369587 8.286936 4.837363 2.155916 4.047737 4.545759 2.678183 3.385541 1.091724 8.514973 9.608984 2.482817 3.718029 1.765479 0.000000 6.079493 5.227494 7.171494 7.354133 6.192931 8.579068 7.979633 4.836530 2.155694 4.541260 4.050747 3.382066 2.681862 1.091793 9.009459 9.260743 3.713458 2.489283 1.765274 1.775324 0.000000 4.561416 7.117056 4.323345 3.509661 4.357801 2.040179 4.399220 5.434689 7.944456 5.612356 6.676749 6.929799 7.820833 9.352595 1.087973 4.659916 7.301533 8.764179 9.623993 9.596807 10.091603 0.000000 3.413845 6.391915 3.002779 2.844442 3.686058 2.104975 4.210664 4.424164 6.636175 4.398638 5.670246 5.602735 6.652516 7.967611 1.090486 4.715292 5.924361 7.622241 8.118497 8.223955 8.786312 1.785123 0.000000 2.946057 6.360055 4.164070 3.199848 3.370899 2.081162 4.400713 4.241920 6.581589 4.173146 5.599443 5.465339 6.623623 7.958502 1.088705 5.177459 5.768087 7.635489 8.339447 8.092456 8.707946 1.787488 1.793252 0.000000 6.478533 5.432742 3.967211 2.925874 4.242911 2.774208 2.098632 5.447291 8.116834 6.450211 6.007218 7.712163 7.343958 9.570475 3.957567 1.090702 8.521658 7.919893 9.783484 10.204253 10.004551 3.962304 4.359395 4.783985 0.000000 7.195821 4.595902 4.569763 3.525956 4.469743 3.980047 2.037203 5.500746 7.975544 6.742020 5.651585 7.870242 6.954236 9.371060 5.361731 1.087449 8.815117 7.311035 9.608809 10.126988 9.621474 5.563102 5.744457 6.039714 1.787560 0.000000 6.637132 4.732807 3.247343 2.935638 4.305517 3.615895 2.098094 5.174987 7.503140 6.246943 5.428317 7.322416 6.634492 8.852411 4.789605 1.091094 8.192556 7.069162 8.913527 9.615122 9.244357 5.066412 4.842643 5.640105 1.794689 1.786163 0.000000 C9H11Cl2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.681,2.6898,-.5069;-.6921,-2.7524,-.5998;1.3743,.1712,1.9722;1.7929,-.0627,.0908;.4991,-.0136,-.9192;2.8167,.9623,-.5831;2.4259,-1.4504,-.3829;-.8187,-.0301,-.4972;-3.5419,-.0388,.2428;-1.5141,1.1632,-.2898;-1.5158,-1.2289,-.3295;-2.8548,1.1656,.0727;-2.8571,-1.2381,.0319;-4.986,-.045,.6698;2.8447,2.3969,-.3417;3.6981,-1.9123,.1564;-3.3634,2.1099,.2216;-3.3685,-2.1854,.1482;-5.058,-.0745,1.7621;-5.5025,.8539,.3278;-5.5086,-.9208,.2799;3.8803,2.7003,-.4803;2.5212,2.6242,.6745;2.2037,2.8906,-1.0702;4.486,-1.1944,-.0751;3.895,-2.8609,-.3375;3.6156,-2.0598,1.2343; 0.5134706 0.2872706 0.2133396 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= 450 RedAO= T EigKep= 1.28D-06 NBF= 450 NBsUse= 449 1.00D-06 EigRej= 7.42D-07 NBFU= 449 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= 465 465 465 465 465 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2235.55305828623 -2235.55305829 1 2.229967347855e+03 -8.761963127517e+03 2.561416801299e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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. PT677.700S 2022-12-15T20:28:14.000 -101.56817 -101.56716 -88.82132 -77.21932 -19.18926 -19.17153 -19.16969 -10.27127 -10.25512 -10.25501 -10.22689 -10.22666 -10.20396 -10.19288 -10.19284 -10.16557 -9.48298 -9.48189 -7.90934 -7.24763 -7.24659 -7.23781 -7.23734 -7.23675 -7.23617 -6.69930 -5.87379 -5.86594 -5.86584 -4.86185 -4.86103 -4.85963 -1.12025 -1.07342 -1.05062 -0.91629 -0.88850 -0.84405 -0.79190 -0.76339 -0.74615 -0.71872 -0.70902 -0.70171 -0.62868 -0.62759 -0.58663 -0.55400 -0.53600 -0.51810 -0.50232 -0.48636 -0.47398 -0.47293 -0.46508 -0.45543 -0.45191 -0.44871 -0.43183 -0.41491 -0.40992 -0.38988 -0.38653 -0.37967 -0.37742 -0.36987 -0.36201 -0.35123 -0.33835 -0.33506 -0.32659 -0.32539 -0.32388 -0.26329 -0.26274 -0.26067 -0.25685 -0.03847 -0.03377 -0.01844 -0.00149 0.00975 0.01464 0.01838 0.02508 0.02785 0.02892 0.02961 0.03650 0.04078 0.04942 0.05015 0.05449 0.05914 0.06456 0.06762 0.06979 0.07813 0.08112 0.08436 0.08713 0.08779 0.09500 0.09874 0.10127 0.10538 0.10872 0.11378 0.11473 0.11777 0.12065 0.12800 0.13145 0.13360 0.14572 0.14741 0.14889 0.15737 0.16289 0.16504 0.17076 0.17157 0.17508 0.17728 0.18011 0.18477 0.18880 0.19014 0.19549 0.19888 0.20580 0.21081 0.21397 0.22035 0.22299 0.22524 0.22964 0.23503 0.23720 0.24165 0.24290 0.24667 0.25232 0.25605 0.25973 0.26350 0.26645 0.27225 0.27697 0.28291 0.28550 0.28822 0.29872 0.30279 0.30844 0.30963 0.31803 0.32022 0.32572 0.32896 0.33467 0.33861 0.34317 0.35238 0.36267 0.36870 0.37765 0.37991 0.38869 0.39249 0.40979 0.42050 0.42109 0.42773 0.43235 0.44592 0.44831 0.46483 0.46988 0.47425 0.47922 0.48792 0.49219 0.50231 0.50980 0.52716 0.54510 0.55576 0.56289 0.56575 0.57441 0.57916 0.58338 0.59555 0.59667 0.60762 0.61748 0.62398 0.63002 0.63953 0.64422 0.65037 0.65518 0.65990 0.66858 0.67207 0.67953 0.68903 0.69714 0.70255 0.70762 0.71011 0.72223 0.73400 0.74250 0.76639 0.76977 0.80942 0.81220 0.82844 0.83447 0.84146 0.85064 0.85341 0.85888 0.86603 0.87435 0.88044 0.89072 0.89777 0.90723 0.91396 0.92068 0.92702 0.93401 0.94283 0.94647 0.95606 0.96519 0.97941 0.98548 0.99207 0.99808 1.00408 1.01568 1.02161 1.03762 1.05771 1.05937 1.06391 1.08232 1.08641 1.10136 1.10855 1.13153 1.17562 1.19627 1.20425 1.21619 1.23322 1.24136 1.24793 1.25792 1.27852 1.29478 1.31000 1.31396 1.34432 1.35001 1.36805 1.37384 1.39142 1.41731 1.44567 1.46170 1.46510 1.47376 1.47768 1.49989 1.51789 1.53692 1.54870 1.56036 1.56927 1.57846 1.59016 1.59072 1.59375 1.60398 1.62051 1.62638 1.63234 1.66786 1.67792 1.68109 1.68932 1.70293 1.70712 1.72317 1.72870 1.74679 1.76630 1.78622 1.79297 1.79990 1.81486 1.82423 1.85770 1.86401 1.87999 1.89874 1.90415 1.91147 1.94353 1.96267 1.96686 1.98547 2.00621 2.01409 2.02240 2.03854 2.07144 2.09200 2.12810 2.14129 2.15360 2.17252 2.18469 2.19540 2.20868 2.25917 2.28165 2.29261 2.29773 2.32491 2.35798 2.37368 2.43697 2.44804 2.44889 2.46407 2.47981 2.49391 2.49757 2.50522 2.52075 2.53669 2.55221 2.56011 2.56742 2.57403 2.57823 2.58871 2.60970 2.61434 2.63385 2.63560 2.66729 2.69723 2.72365 2.75448 2.76458 2.77551 2.77997 2.79917 2.82046 2.83162 2.86205 2.86873 2.88808 2.90030 2.91928 2.93763 2.96071 2.98270 3.00479 3.02494 3.03673 3.04411 3.07052 3.09356 3.10410 3.15449 3.16152 3.16444 3.21670 3.25015 3.31603 3.35530 3.39324 3.42814 3.43485 3.59511 3.67713 3.72058 3.78233 3.79133 3.80819 3.81089 3.81255 3.83686 3.96687 3.98841 4.01379 4.09885 4.14006 4.32215 4.82514 5.00684 5.01740 5.04422 5.07902 5.10043 5.17864 5.43783 5.48115 5.63691 7.22633 7.97898 9.79900 9.81313 13.94707 13.97553 14.02155 17.36888 17.38773 17.48224 23.45357 23.86711 23.89909 23.90919 23.91423 23.95524 24.00850 24.05591 24.13764 25.88776 25.91565 26.27926 26.34401 26.66212 26.73304 49.88041 49.88407 49.91882 163.33881 189.17795 215.79619 215.81266 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl S P O O O C C C C C C C C C H H H H H H H H H H H 0.409094 0.316363 -0.173420 0.045527 -0.088911 -0.191763 -0.175890 -2.427282 0.124524 0.630950 1.344398 -0.310584 -0.324844 -0.554988 -0.320959 -0.387770 0.184058 0.184057 0.193544 0.166012 0.166547 0.190038 0.199576 0.196221 0.200617 0.197307 0.207580 0.00000 -1.1772 1.3199 -0.0838 1.7706 -85.1312 -113.9730 -132.8355 0.4873 -3.9714 -2.5710 25.5154 -3.3265 -22.1889 0.4873 -3.9714 -2.5710 6.1842 12.0984 -16.7472 40.3378 -11.2944 11.7288 -0.9651 0.1622 -4.4844 -6.2368 -3587.0263 -1933.4196 -631.4535 -59.3928 -72.1283 17.3941 -10.9793 -36.3833 -2.9826 -860.6130 -854.4196 -451.5679 -16.6564 -21.3010 -3.2570 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-315 APULGAR 2022-12-15T00:00:00.000 0 Wavefunction tolclofosmethyl CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2235.5530583 RMSD=3.880e-09 Dipole=0.5181576,-0.4593362,0.0761849 Quadrupole=18.4927664,-1.8212216,-16.6715448,3.3243161,2.8667307,-0.8232965 PG=C01 [X(C9H11Cl2O3P1S1)] 0 1.0097897803 -2.6026273453 0.1323092329 0 0.4234383189 2.6659723236 -1.1021222186 0 -1.3647923155 0.1313010304 2.0299810604 0 -1.7648776632 -0.0816657274 0.1420519223 0 -0.4514665809 -0.195183835 -0.8370978107 0 -2.6543574385 -1.3333245422 -0.2998710181 0 -2.5361780857 1.0962776736 -0.6116975582 0 0.8467820707 0.0571145206 -0.4299925638 0 3.5354331812 0.5260835603 0.2875480544 0 1.6646476718 -0.980660027 0.0225357603 0 1.4037143791 1.3350333138 -0.5189967903 0 2.9890558618 -0.7566197149 0.375322555 0 2.7275393865 1.57012311 -0.1696201458 0 4.9602612053 0.7836357617 0.7015053686 0 -2.5295503737 -2.6796120253 0.2376601994 0 -3.8632011598 1.5147938092 -0.1796499389 0 3.5951899032 -1.5856891414 0.7185673388 0 3.1288057575 2.5722116806 -0.2558419936 0 5.0043871488 1.0486341514 1.763099086 0 5.5800472103 -0.103112163 0.5552030805 0 5.3916741712 1.6115534053 0.1354253051 0 -3.5220947576 -3.119635963 0.1675183656 0 -2.2055084264 -2.6517141799 1.278514579 0 -1.8221042424 -3.2394794801 -0.3717231171 0 -4.5618519286 0.6805214622 -0.253860396 0 -4.1524140923 2.3110068246 -0.8615198173 0 -3.8212708553 1.8926126032 0.8430823732 Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H11Cl2O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0098,-2.6026,.1323;.4234,2.666,-1.1021;-1.3648,.1313,2.03;-1.7649,-.0817,.1421;-.4515,-.1952,-.8371;-2.6544,-1.3333,-.2999;-2.5362,1.0963,-.6117;.8468,.0571,-.43;3.5354,.5261,.2875;1.6646,-.9807,.0225;1.4037,1.335,-.519;2.9891,-.7566,.3753;2.7275,1.5701,-.1696;4.9603,.7836,.7015;-2.5295,-2.6796,.2377;-3.8632,1.5148,-.1797;3.5952,-1.5857,.7186;3.1288,2.5722,-.2558;5.0044,1.0486,1.7631;5.58,-.1031,.5552;5.3917,1.6116,.1354;-3.5221,-3.1196,.1675;-2.2055,-2.6517,1.2785;-1.8221,-3.2395,-.3717;-4.5619,.6805,-.2539;-4.1524,2.311,-.8615;-3.8213,1.8926,.8431; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/tolclofosmethyl/gaussian/water/CO #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 tolclofosmethyl CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 32 31 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 466 A 450 A 450 726 466 77 77 1735.0471785852 27 27 27 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 -0.0329800118 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.442956 0.000000 4.088296 4.408219 0.000000 3.748883 3.726421 1.941571 0.000000 2.978390 3.003650 3.026697 1.642154 0.000000 3.901780 5.109874 3.039131 1.597849 2.537066 0.000000 5.177773 3.385821 3.046603 1.597058 2.462661 2.452380 0.000000 2.723414 2.727108 3.308782 2.677174 1.383777 3.769381 3.543628 0.000000 4.023904 4.024279 5.215758 5.337024 4.204810 6.489682 6.164270 2.821992 0.000000 1.752617 4.012902 3.800500 3.547410 2.415343 4.345357 4.728938 1.396661 2.416681 0.000000 4.010555 1.752819 3.951062 3.533270 2.425788 4.861697 3.948208 1.396844 2.418499 2.392442 0.000000 2.717406 4.525414 4.741550 4.807272 3.690849 5.712844 5.910639 2.428998 1.396983 1.388780 2.772747 0.000000 4.522574 2.716492 4.863706 4.796598 3.697014 6.116518 5.303460 2.427805 1.397037 2.770046 1.389188 2.403973 0.000000 5.234213 5.232497 6.495898 6.803619 5.710708 7.966599 7.617010 4.327682 1.505931 3.799317 3.800354 2.522783 2.522393 0.000000 3.541745 6.252234 3.531332 2.709832 3.412612 1.454994 3.870245 4.397164 6.860248 4.530344 5.671021 5.845671 6.772231 8.264776 0.000000 6.387215 4.533370 3.610896 2.656151 3.872492 3.096374 1.456987 4.936744 7.479011 6.068384 5.280897 7.240217 6.590980 8.897444 4.421065 0.000000 2.839394 5.608168 5.410110 5.596855 4.552914 6.337014 6.823212 3.401726 2.156138 2.139512 3.855483 1.082853 3.391290 2.734486 6.240223 8.126954 0.000000 5.605341 2.836194 5.601380 5.581176 4.562312 6.978548 5.864900 3.400540 2.155750 3.852811 2.139112 3.391020 1.082881 2.733084 7.735773 7.071923 4.295943 0.000000 5.652256 5.640068 6.440433 7.051831 6.170449 8.281663 7.905824 4.804003 2.146657 4.278020 4.272567 3.040794 3.031731 1.095058 8.543243 9.089868 3.164892 3.148844 0.000000 5.226248 6.083188 7.103571 7.356567 6.190811 8.369587 8.286936 4.837363 2.155916 4.047737 4.545759 2.678183 3.385541 1.091724 8.514973 9.608984 2.482817 3.718029 1.765479 0.000000 6.079493 5.227494 7.171494 7.354133 6.192931 8.579068 7.979633 4.836530 2.155694 4.541260 4.050747 3.382066 2.681862 1.091793 9.009459 9.260743 3.713458 2.489283 1.765274 1.775324 0.000000 4.561416 7.117056 4.323345 3.509661 4.357801 2.040179 4.399220 5.434689 7.944456 5.612356 6.676749 6.929799 7.820833 9.352595 1.087973 4.659916 7.301533 8.764179 9.623993 9.596807 10.091603 0.000000 3.413845 6.391915 3.002779 2.844442 3.686058 2.104975 4.210664 4.424164 6.636175 4.398638 5.670246 5.602735 6.652516 7.967611 1.090486 4.715292 5.924361 7.622241 8.118497 8.223955 8.786312 1.785123 0.000000 2.946057 6.360055 4.164070 3.199848 3.370899 2.081162 4.400713 4.241920 6.581589 4.173146 5.599443 5.465339 6.623623 7.958502 1.088705 5.177459 5.768087 7.635489 8.339447 8.092456 8.707946 1.787488 1.793252 0.000000 6.478533 5.432742 3.967211 2.925874 4.242911 2.774208 2.098632 5.447291 8.116834 6.450211 6.007218 7.712163 7.343958 9.570475 3.957567 1.090702 8.521658 7.919893 9.783484 10.204253 10.004551 3.962304 4.359395 4.783985 0.000000 7.195821 4.595902 4.569763 3.525956 4.469743 3.980047 2.037203 5.500746 7.975544 6.742020 5.651585 7.870242 6.954236 9.371060 5.361731 1.087449 8.815117 7.311035 9.608809 10.126988 9.621474 5.563102 5.744457 6.039714 1.787560 0.000000 6.637132 4.732807 3.247343 2.935638 4.305517 3.615895 2.098094 5.174987 7.503140 6.246943 5.428317 7.322416 6.634492 8.852411 4.789605 1.091094 8.192556 7.069162 8.913527 9.615122 9.244357 5.066412 4.842643 5.640105 1.794689 1.786163 0.000000 C9H11Cl2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.681,2.6898,-.5069;-.6921,-2.7524,-.5998;1.3743,.1712,1.9722;1.7929,-.0627,.0908;.4991,-.0136,-.9192;2.8167,.9623,-.5831;2.4259,-1.4504,-.3829;-.8187,-.0301,-.4972;-3.5419,-.0388,.2428;-1.5141,1.1632,-.2898;-1.5158,-1.2289,-.3295;-2.8548,1.1656,.0727;-2.8571,-1.2381,.0319;-4.986,-.045,.6698;2.8447,2.3969,-.3417;3.6981,-1.9123,.1564;-3.3634,2.1099,.2216;-3.3685,-2.1854,.1482;-5.058,-.0745,1.7621;-5.5025,.8539,.3278;-5.5086,-.9208,.2799;3.8803,2.7003,-.4803;2.5212,2.6242,.6745;2.2037,2.8906,-1.0702;4.486,-1.1944,-.0751;3.895,-2.8609,-.3375;3.6156,-2.0598,1.2343; 0.5134706 0.2872706 0.2133396 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= 450 RedAO= T EigKep= 1.28D-06 NBF= 450 NBsUse= 449 1.00D-06 EigRej= 7.42D-07 NBFU= 449 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= 465 465 465 465 465 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2235.55305828623 -2235.55305829 1 2.229967347855e+03 -8.761963127517e+03 2.561416801299e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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 4.9484 250.55 0.0041 0.000 75 78 -0.13491 76 79 0.44206 77 78 0.51819 -2235.37120610 2 Singlet-A 5.4024 229.50 0.0114 0.000 75 78 0.12867 75 79 0.30590 76 78 -0.19442 77 79 0.51229 77 80 0.26936 3 Singlet-A 5.4164 228.90 0.0022 0.000 74 78 0.50715 75 78 -0.38814 76 78 -0.16826 77 78 -0.22596 4 Singlet-A 5.4345 228.14 0.0040 0.000 74 78 0.47873 75 78 0.47939 76 78 0.15403 77 78 0.10743 5 Singlet-A 5.4587 227.13 0.0074 0.000 74 79 0.61674 75 79 -0.22818 77 80 0.17057 6 Singlet-A 5.4790 226.29 0.0048 0.000 74 79 0.32223 75 79 0.49670 76 78 0.12659 76 79 0.11714 77 80 -0.29142 7 Singlet-A 5.5496 223.41 0.0082 0.000 75 78 -0.12377 75 79 0.11777 75 80 -0.13123 76 78 0.41267 76 80 0.17542 77 79 -0.14319 77 80 0.45420 8 Singlet-A 5.5635 222.85 0.0059 0.000 75 78 0.11155 75 79 -0.11961 76 78 -0.11997 76 79 0.14897 76 80 0.61797 76 81 -0.11882 77 80 -0.11358 9 Singlet-A 5.9097 209.80 0.0532 0.000 75 80 0.58898 76 78 -0.12597 76 79 -0.11229 76 80 0.15750 77 79 -0.11814 77 80 0.21207 10 Singlet-A 5.9406 208.71 0.0437 0.000 74 80 0.67565 75 80 0.12175 PT16557.900S 2022-12-15T20:39:54.000 -101.56817 -101.56716 -88.82132 -77.21932 -19.18926 -19.17153 -19.16969 -10.27127 -10.25512 -10.25501 -10.22689 -10.22666 -10.20396 -10.19288 -10.19284 -10.16557 -9.48298 -9.48189 -7.90934 -7.24763 -7.24659 -7.23781 -7.23734 -7.23675 -7.23617 -6.69930 -5.87379 -5.86594 -5.86584 -4.86185 -4.86103 -4.85963 -1.12025 -1.07342 -1.05062 -0.91629 -0.88850 -0.84405 -0.79190 -0.76339 -0.74615 -0.71872 -0.70902 -0.70171 -0.62868 -0.62759 -0.58663 -0.55400 -0.53600 -0.51810 -0.50232 -0.48636 -0.47398 -0.47293 -0.46508 -0.45543 -0.45191 -0.44871 -0.43183 -0.41491 -0.40992 -0.38988 -0.38653 -0.37967 -0.37742 -0.36987 -0.36201 -0.35123 -0.33835 -0.33506 -0.32659 -0.32539 -0.32388 -0.26329 -0.26274 -0.26067 -0.25685 -0.03847 -0.03377 -0.01844 -0.00149 0.00975 0.01464 0.01838 0.02508 0.02785 0.02892 0.02961 0.03650 0.04078 0.04942 0.05015 0.05449 0.05914 0.06456 0.06762 0.06979 0.07813 0.08112 0.08436 0.08713 0.08779 0.09500 0.09874 0.10127 0.10538 0.10872 0.11378 0.11473 0.11777 0.12065 0.12800 0.13145 0.13360 0.14572 0.14741 0.14889 0.15737 0.16289 0.16504 0.17076 0.17157 0.17508 0.17728 0.18011 0.18477 0.18880 0.19014 0.19549 0.19888 0.20580 0.21081 0.21397 0.22035 0.22299 0.22524 0.22964 0.23503 0.23720 0.24165 0.24290 0.24667 0.25232 0.25605 0.25973 0.26350 0.26645 0.27225 0.27697 0.28291 0.28550 0.28822 0.29872 0.30279 0.30844 0.30963 0.31803 0.32022 0.32572 0.32897 0.33467 0.33861 0.34317 0.35238 0.36267 0.36870 0.37765 0.37991 0.38869 0.39249 0.40979 0.42050 0.42109 0.42773 0.43235 0.44592 0.44831 0.46483 0.46988 0.47425 0.47922 0.48792 0.49219 0.50231 0.50980 0.52716 0.54510 0.55576 0.56289 0.56575 0.57441 0.57916 0.58338 0.59555 0.59667 0.60762 0.61748 0.62398 0.63002 0.63953 0.64422 0.65037 0.65518 0.65990 0.66858 0.67207 0.67953 0.68903 0.69714 0.70255 0.70762 0.71011 0.72223 0.73400 0.74250 0.76639 0.76977 0.80942 0.81220 0.82844 0.83447 0.84146 0.85064 0.85341 0.85888 0.86603 0.87435 0.88044 0.89072 0.89777 0.90723 0.91396 0.92068 0.92702 0.93401 0.94283 0.94647 0.95606 0.96519 0.97941 0.98548 0.99207 0.99808 1.00408 1.01568 1.02161 1.03762 1.05771 1.05937 1.06391 1.08232 1.08641 1.10136 1.10855 1.13153 1.17562 1.19627 1.20425 1.21619 1.23322 1.24136 1.24793 1.25792 1.27852 1.29478 1.31000 1.31396 1.34432 1.35001 1.36805 1.37384 1.39142 1.41731 1.44567 1.46170 1.46510 1.47376 1.47768 1.49989 1.51789 1.53692 1.54870 1.56036 1.56927 1.57846 1.59016 1.59072 1.59375 1.60398 1.62051 1.62638 1.63234 1.66786 1.67792 1.68109 1.68932 1.70293 1.70712 1.72317 1.72870 1.74679 1.76630 1.78622 1.79297 1.79990 1.81486 1.82423 1.85770 1.86401 1.87999 1.89874 1.90415 1.91147 1.94353 1.96267 1.96686 1.98547 2.00621 2.01409 2.02240 2.03854 2.07144 2.09200 2.12810 2.14129 2.15360 2.17252 2.18469 2.19540 2.20868 2.25917 2.28165 2.29261 2.29773 2.32491 2.35798 2.37368 2.43697 2.44804 2.44889 2.46407 2.47981 2.49391 2.49757 2.50522 2.52075 2.53669 2.55221 2.56011 2.56742 2.57403 2.57823 2.58871 2.60970 2.61434 2.63385 2.63560 2.66729 2.69723 2.72365 2.75448 2.76458 2.77551 2.77997 2.79917 2.82046 2.83162 2.86205 2.86873 2.88808 2.90030 2.91928 2.93763 2.96071 2.98270 3.00479 3.02494 3.03673 3.04411 3.07052 3.09356 3.10410 3.15449 3.16152 3.16444 3.21670 3.25015 3.31603 3.35530 3.39324 3.42814 3.43485 3.59511 3.67713 3.72058 3.78233 3.79133 3.80819 3.81089 3.81255 3.83686 3.96687 3.98841 4.01379 4.09885 4.14006 4.32215 4.82514 5.00684 5.01740 5.04422 5.07902 5.10043 5.17864 5.43783 5.48115 5.63691 7.22633 7.97898 9.79900 9.81313 13.94707 13.97553 14.02155 17.36888 17.38773 17.48224 23.45357 23.86711 23.89909 23.90919 23.91423 23.95524 24.00850 24.05591 24.13764 25.88776 25.91565 26.27926 26.34401 26.66212 26.73304 49.88041 49.88407 49.91882 163.33881 189.17795 215.79619 215.81266 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl S P O O O C C C C C C C C C H H H H H H H H H H H 0.409094 0.316363 -0.173420 0.045527 -0.088911 -0.191763 -0.175890 -2.427282 0.124524 0.630950 1.344398 -0.310584 -0.324844 -0.554988 -0.320959 -0.387770 0.184058 0.184057 0.193544 0.166012 0.166547 0.190038 0.199576 0.196221 0.200617 0.197307 0.207580 0.00000 -1.1772 1.3199 -0.0838 1.7706 -85.1312 -113.9730 -132.8355 0.4873 -3.9714 -2.5710 25.5154 -3.3265 -22.1889 0.4873 -3.9714 -2.5710 6.1842 12.0984 -16.7472 40.3378 -11.2944 11.7288 -0.9651 0.1622 -4.4844 -6.2368 -3587.0263 -1933.4196 -631.4535 -59.3928 -72.1283 17.3941 -10.9793 -36.3833 -2.9826 -860.6130 -854.4196 -451.5679 -16.6564 -21.3010 -3.2570 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-315 APULGAR 2022-12-15T00:00:00.000 0 Electronic spectrum tolclofosmethyl CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2235.5530583 RMSD=7.470e-09 PG=C01 [X(C9H11Cl2O3P1S1)] 0 1.0097897803 -2.6026273453 0.1323092329 0 0.4234383189 2.6659723236 -1.1021222186 0 -1.3647923155 0.1313010304 2.0299810604 0 -1.7648776632 -0.0816657274 0.1420519223 0 -0.4514665809 -0.195183835 -0.8370978107 0 -2.6543574385 -1.3333245422 -0.2998710181 0 -2.5361780857 1.0962776736 -0.6116975582 0 0.8467820707 0.0571145206 -0.4299925638 0 3.5354331812 0.5260835603 0.2875480544 0 1.6646476718 -0.980660027 0.0225357603 0 1.4037143791 1.3350333138 -0.5189967903 0 2.9890558618 -0.7566197149 0.375322555 0 2.7275393865 1.57012311 -0.1696201458 0 4.9602612053 0.7836357617 0.7015053686 0 -2.5295503737 -2.6796120253 0.2376601994 0 -3.8632011598 1.5147938092 -0.1796499389 0 3.5951899032 -1.5856891414 0.7185673388 0 3.1288057575 2.5722116806 -0.2558419936 0 5.0043871488 1.0486341514 1.763099086 0 5.5800472103 -0.103112163 0.5552030805 0 5.3916741712 1.6115534053 0.1354253051 0 -3.5220947576 -3.119635963 0.1675183656 0 -2.2055084264 -2.6517141799 1.278514579 0 -1.8221042424 -3.2394794801 -0.3717231171 0 -4.5618519286 0.6805214622 -0.253860396 0 -4.1524140923 2.3110068246 -0.8615198173 0 -3.8212708553 1.8926126032 0.8430823732 Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H11Cl2O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0098,-2.6026,.1323;.4234,2.666,-1.1021;-1.3648,.1313,2.03;-1.7649,-.0817,.1421;-.4515,-.1952,-.8371;-2.6544,-1.3333,-.2999;-2.5362,1.0963,-.6117;.8468,.0571,-.43;3.5354,.5261,.2875;1.6646,-.9807,.0225;1.4037,1.335,-.519;2.9891,-.7566,.3753;2.7275,1.5701,-.1696;4.9603,.7836,.7015;-2.5295,-2.6796,.2377;-3.8632,1.5148,-.1797;3.5952,-1.5857,.7186;3.1288,2.5722,-.2558;5.0044,1.0486,1.7631;5.58,-.1031,.5552;5.3917,1.6116,.1354;-3.5221,-3.1196,.1675;-2.2055,-2.6517,1.2785;-1.8221,-3.2395,-.3717;-4.5619,.6805,-.2539;-4.1524,2.311,-.8615;-3.8213,1.8926,.8431; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/tolclofosmethyl/gaussian/water/CO #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 tolclofosmethyl CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 32 31 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 851 A 755 A 755 1111 851 77 77 1735.0471785852 27 27 27 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 -0.0329800118 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.442956 0.000000 4.088296 4.408219 0.000000 3.748883 3.726421 1.941571 0.000000 2.978390 3.003650 3.026697 1.642154 0.000000 3.901780 5.109874 3.039131 1.597849 2.537066 0.000000 5.177773 3.385821 3.046603 1.597058 2.462661 2.452380 0.000000 2.723414 2.727108 3.308782 2.677174 1.383777 3.769381 3.543628 0.000000 4.023904 4.024279 5.215758 5.337024 4.204810 6.489682 6.164270 2.821992 0.000000 1.752617 4.012902 3.800500 3.547410 2.415343 4.345357 4.728938 1.396661 2.416681 0.000000 4.010555 1.752819 3.951062 3.533270 2.425788 4.861697 3.948208 1.396844 2.418499 2.392442 0.000000 2.717406 4.525414 4.741550 4.807272 3.690849 5.712844 5.910639 2.428998 1.396983 1.388780 2.772747 0.000000 4.522574 2.716492 4.863706 4.796598 3.697014 6.116518 5.303460 2.427805 1.397037 2.770046 1.389188 2.403973 0.000000 5.234213 5.232497 6.495898 6.803619 5.710708 7.966599 7.617010 4.327682 1.505931 3.799317 3.800354 2.522783 2.522393 0.000000 3.541745 6.252234 3.531332 2.709832 3.412612 1.454994 3.870245 4.397164 6.860248 4.530344 5.671021 5.845671 6.772231 8.264776 0.000000 6.387215 4.533370 3.610896 2.656151 3.872492 3.096374 1.456987 4.936744 7.479011 6.068384 5.280897 7.240217 6.590980 8.897444 4.421065 0.000000 2.839394 5.608168 5.410110 5.596855 4.552914 6.337014 6.823212 3.401726 2.156138 2.139512 3.855483 1.082853 3.391290 2.734486 6.240223 8.126954 0.000000 5.605341 2.836194 5.601380 5.581176 4.562312 6.978548 5.864900 3.400540 2.155750 3.852811 2.139112 3.391020 1.082881 2.733084 7.735773 7.071923 4.295943 0.000000 5.652256 5.640068 6.440433 7.051831 6.170449 8.281663 7.905824 4.804003 2.146657 4.278020 4.272567 3.040794 3.031731 1.095058 8.543243 9.089868 3.164892 3.148844 0.000000 5.226248 6.083188 7.103571 7.356567 6.190811 8.369587 8.286936 4.837363 2.155916 4.047737 4.545759 2.678183 3.385541 1.091724 8.514973 9.608984 2.482817 3.718029 1.765479 0.000000 6.079493 5.227494 7.171494 7.354133 6.192931 8.579068 7.979633 4.836530 2.155694 4.541260 4.050747 3.382066 2.681862 1.091793 9.009459 9.260743 3.713458 2.489283 1.765274 1.775324 0.000000 4.561416 7.117056 4.323345 3.509661 4.357801 2.040179 4.399220 5.434689 7.944456 5.612356 6.676749 6.929799 7.820833 9.352595 1.087973 4.659916 7.301533 8.764179 9.623993 9.596807 10.091603 0.000000 3.413845 6.391915 3.002779 2.844442 3.686058 2.104975 4.210664 4.424164 6.636175 4.398638 5.670246 5.602735 6.652516 7.967611 1.090486 4.715292 5.924361 7.622241 8.118497 8.223955 8.786312 1.785123 0.000000 2.946057 6.360055 4.164070 3.199848 3.370899 2.081162 4.400713 4.241920 6.581589 4.173146 5.599443 5.465339 6.623623 7.958502 1.088705 5.177459 5.768087 7.635489 8.339447 8.092456 8.707946 1.787488 1.793252 0.000000 6.478533 5.432742 3.967211 2.925874 4.242911 2.774208 2.098632 5.447291 8.116834 6.450211 6.007218 7.712163 7.343958 9.570475 3.957567 1.090702 8.521658 7.919893 9.783484 10.204253 10.004551 3.962304 4.359395 4.783985 0.000000 7.195821 4.595902 4.569763 3.525956 4.469743 3.980047 2.037203 5.500746 7.975544 6.742020 5.651585 7.870242 6.954236 9.371060 5.361731 1.087449 8.815117 7.311035 9.608809 10.126988 9.621474 5.563102 5.744457 6.039714 1.787560 0.000000 6.637132 4.732807 3.247343 2.935638 4.305517 3.615895 2.098094 5.174987 7.503140 6.246943 5.428317 7.322416 6.634492 8.852411 4.789605 1.091094 8.192556 7.069162 8.913527 9.615122 9.244357 5.066412 4.842643 5.640105 1.794689 1.786163 0.000000 C9H11Cl2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.681,2.6898,-.5069;-.6921,-2.7524,-.5998;1.3743,.1712,1.9722;1.7929,-.0627,.0908;.4991,-.0136,-.9192;2.8167,.9623,-.5831;2.4259,-1.4504,-.3829;-.8187,-.0301,-.4972;-3.5419,-.0388,.2428;-1.5141,1.1632,-.2898;-1.5158,-1.2289,-.3295;-2.8548,1.1656,.0727;-2.8571,-1.2381,.0319;-4.986,-.045,.6698;2.8447,2.3969,-.3417;3.6981,-1.9123,.1564;-3.3634,2.1099,.2216;-3.3685,-2.1854,.1482;-5.058,-.0745,1.7621;-5.5025,.8539,.3278;-5.5086,-.9208,.2799;3.8803,2.7003,-.4803;2.5212,2.6242,.6745;2.2037,2.8906,-1.0702;4.486,-1.1944,-.0751;3.895,-2.8609,-.3375;3.6156,-2.0598,1.2343; 0.5134706 0.2872706 0.2133396 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= 755 RedAO= T EigKep= 1.15D-06 NBF= 755 NBsUse= 752 1.00D-06 EigRej= 9.34D-07 NBFU= 752 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= 844 844 844 844 844 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2235.55634743235 -2235.64090525159 -0.084557819237 -2235.63821377827 0.002691473323 -2235.64332951289 -0.005115734620 -2235.64338680656 -0.000057293671 -2235.64340222876 -0.000015422203 -2235.64340346138 -0.000001232624 -2235.64340349462 -0.000000033237 -2235.64340349974 -0.000000005120 -2235.64340350030 -0.000000000562 -2235.64340350019 0.000000000118 -2235.64340350034 -0.000000000156 -2235.64340350032 0.000000000018 -2235.64340350 13 2.229644418073e+03 -8.762336285638e+03 2.562022543988e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245256262 LenY= 4244531210 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. PT16518.099S 2022-12-15T20:51:28.000 -101.56538 -101.56461 -88.81707 -77.20292 -19.18644 -19.16877 -19.16706 -10.26788 -10.25199 -10.25181 -10.22396 -10.22355 -10.20183 -10.19065 -10.19060 -10.16398 -9.48025 -9.47942 -7.90460 -7.24417 -7.24338 -7.23550 -7.23500 -7.23469 -7.23412 -6.67898 -5.86805 -5.86183 -5.86175 -4.84201 -4.84115 -4.83953 -1.11160 -1.06636 -1.04400 -0.91216 -0.88444 -0.84104 -0.78657 -0.75701 -0.74349 -0.71181 -0.70525 -0.69889 -0.62563 -0.62312 -0.58345 -0.54911 -0.53144 -0.51462 -0.49915 -0.48337 -0.47199 -0.47045 -0.46303 -0.45313 -0.44967 -0.44602 -0.43011 -0.41251 -0.40801 -0.38786 -0.38457 -0.37799 -0.37635 -0.36718 -0.35989 -0.34863 -0.33646 -0.33310 -0.32549 -0.32358 -0.32236 -0.26150 -0.26088 -0.25936 -0.25504 -0.03907 -0.03267 -0.01848 -0.00181 0.00906 0.01367 0.01926 0.02422 0.02605 0.02839 0.02914 0.03559 0.03925 0.04813 0.04915 0.05323 0.05793 0.06166 0.06679 0.06819 0.07784 0.07931 0.08285 0.08559 0.08659 0.09266 0.09552 0.09910 0.10201 0.10615 0.11012 0.11223 0.11568 0.12026 0.12486 0.12793 0.13081 0.14276 0.14373 0.14832 0.15471 0.15780 0.16023 0.16206 0.16640 0.16798 0.17184 0.17430 0.18010 0.18111 0.18415 0.19133 0.19262 0.19697 0.20310 0.20592 0.20915 0.21207 0.21574 0.21910 0.22637 0.22726 0.23049 0.23390 0.23664 0.23718 0.24319 0.24921 0.25129 0.25555 0.25918 0.26220 0.26562 0.26862 0.27030 0.27382 0.27724 0.28207 0.28241 0.28688 0.29458 0.29834 0.30006 0.30357 0.31001 0.31647 0.32106 0.32567 0.33000 0.33206 0.33319 0.33882 0.34632 0.34889 0.35059 0.35309 0.35659 0.36431 0.37477 0.38032 0.38206 0.38547 0.38903 0.39400 0.40140 0.40559 0.40768 0.41642 0.42220 0.42553 0.43290 0.43617 0.44536 0.44695 0.45054 0.46116 0.46460 0.46537 0.46892 0.48509 0.48542 0.48792 0.49554 0.49801 0.50306 0.50542 0.51465 0.51633 0.52129 0.52698 0.53072 0.53749 0.53985 0.54689 0.55202 0.55539 0.56106 0.56516 0.57345 0.57636 0.57956 0.58534 0.59206 0.59558 0.61277 0.61746 0.62189 0.62412 0.63087 0.63638 0.63797 0.64474 0.64779 0.65236 0.65556 0.66283 0.67048 0.67915 0.68736 0.68790 0.69569 0.69966 0.70328 0.71101 0.71722 0.72475 0.73213 0.73501 0.75332 0.75959 0.76528 0.77421 0.78015 0.78473 0.79594 0.80346 0.81045 0.81681 0.82373 0.83020 0.83658 0.83676 0.85110 0.85838 0.86237 0.87178 0.88631 0.89033 0.90446 0.90758 0.91088 0.92272 0.93227 0.93491 0.94462 0.95014 0.96286 0.96742 0.97559 0.97708 0.98519 0.99875 1.00752 1.01538 1.01618 1.01932 1.02652 1.03181 1.04872 1.05731 1.05968 1.06557 1.06854 1.07183 1.08025 1.08874 1.09448 1.09648 1.10563 1.11129 1.11787 1.12354 1.13254 1.14247 1.14774 1.15414 1.15689 1.16215 1.16620 1.16755 1.17723 1.18236 1.19053 1.19438 1.20211 1.20708 1.20991 1.21795 1.22387 1.22600 1.23000 1.24321 1.24685 1.24813 1.26117 1.26899 1.27469 1.28127 1.28517 1.29563 1.29604 1.29959 1.30386 1.31455 1.31924 1.32420 1.33146 1.33260 1.34383 1.34710 1.35269 1.35434 1.36356 1.37330 1.37880 1.38122 1.39342 1.40108 1.40616 1.41069 1.42201 1.42787 1.44114 1.44229 1.45398 1.45982 1.47437 1.47674 1.48650 1.49002 1.49635 1.50058 1.52012 1.52530 1.53657 1.54275 1.54747 1.55345 1.56289 1.57336 1.59095 1.61939 1.62770 1.64707 1.65871 1.67279 1.68289 1.68677 1.70430 1.71285 1.72019 1.73328 1.75500 1.77739 1.78500 1.79241 1.80839 1.81593 1.82165 1.83355 1.84074 1.86514 1.87453 1.87816 1.88498 1.89444 1.90925 1.91319 1.92238 1.92875 1.95006 1.95311 1.96483 1.97288 1.99758 2.00469 2.01335 2.03621 2.04063 2.05046 2.06237 2.08287 2.08793 2.09314 2.10049 2.10328 2.11365 2.12239 2.12326 2.13424 2.14218 2.14760 2.15801 2.17274 2.18195 2.19315 2.19919 2.20626 2.22389 2.22963 2.23392 2.24110 2.25695 2.27077 2.27710 2.29232 2.30725 2.31109 2.32204 2.32708 2.33311 2.34919 2.35133 2.38634 2.39393 2.42511 2.43353 2.44948 2.45785 2.48329 2.48493 2.49247 2.50225 2.52115 2.52665 2.56665 2.61575 2.64302 2.66367 2.67800 2.69417 2.72062 2.72664 2.73770 2.75257 2.77229 2.78182 2.79203 2.79929 2.80867 2.82421 2.84350 2.85209 2.86199 2.86863 2.87379 2.89446 2.89986 2.91088 2.92442 2.93346 2.93727 2.94660 2.95068 2.96752 2.97718 2.98065 2.98401 3.01099 3.02271 3.03240 3.03818 3.05729 3.06069 3.09904 3.10486 3.14213 3.15259 3.15840 3.19428 3.20223 3.20476 3.21280 3.23521 3.26444 3.27521 3.28530 3.29984 3.30427 3.31506 3.33035 3.33414 3.34479 3.35278 3.37255 3.37631 3.40639 3.41877 3.44183 3.46170 3.47883 3.49189 3.49794 3.50814 3.52114 3.53740 3.54584 3.56484 3.58016 3.58740 3.59019 3.60574 3.61569 3.62029 3.63749 3.64071 3.64833 3.68497 3.70076 3.71375 3.72122 3.74807 3.75807 3.77648 3.78350 3.78878 3.80462 3.82975 3.84901 3.86299 3.87521 3.93014 3.93613 4.02200 4.03800 4.06088 4.08085 4.11602 4.13163 4.16076 4.18143 4.18678 4.18954 4.22985 4.25108 4.26322 4.27324 4.27508 4.27909 4.28916 4.30560 4.31497 4.32516 4.33173 4.33969 4.34746 4.35246 4.36847 4.40175 4.40502 4.42446 4.42970 4.44404 4.45205 4.46273 4.48290 4.49081 4.50179 4.50684 4.51807 4.53985 4.54890 4.58959 4.63995 4.70654 4.72398 4.72588 4.73199 4.74871 4.75563 4.77112 4.80725 4.85525 4.87798 4.92175 4.98689 5.00066 5.01944 5.03620 5.07068 5.09913 5.13581 5.13800 5.15917 5.18391 5.19268 5.20551 5.21610 5.22113 5.24310 5.25195 5.27055 5.27236 5.28581 5.29173 5.30114 5.37542 5.37953 5.39812 5.41251 5.44294 5.46280 5.49050 5.51874 5.56160 5.59946 5.60229 5.61516 5.63385 5.65435 5.67688 5.74741 5.75406 5.78068 5.79871 5.80534 5.81517 5.81699 5.83640 5.85467 5.87487 5.91475 5.92251 5.93939 5.97622 6.04847 6.31191 6.31572 6.34239 6.39111 6.40863 6.53737 6.67321 7.11012 7.12790 7.14534 7.19278 7.19316 7.25725 7.26926 7.28186 7.28562 7.29412 7.32048 7.32844 7.33024 7.34070 7.35027 7.38084 7.42282 7.42444 7.53649 7.55040 7.61011 7.61212 7.65736 7.77179 7.84559 7.85225 7.90072 7.91243 7.92083 7.92775 7.93676 7.94435 7.94838 8.08474 8.10392 8.10495 8.11538 8.13389 8.17961 8.22810 8.24564 8.28322 8.31241 8.42186 8.48280 8.65674 9.35603 10.05907 10.11644 14.21667 14.24983 14.30525 14.36284 14.38690 14.39538 14.40619 14.43719 14.44537 14.46595 14.50472 14.63533 14.66225 14.76903 14.79042 14.87941 14.90839 15.00986 17.50965 17.53907 17.77011 23.93327 24.26003 24.27323 24.43346 24.89046 24.96418 25.31709 25.38868 25.75339 26.09505 26.23939 26.94071 27.32840 28.34008 28.38490 50.13109 50.14846 50.22238 164.35943 189.36467 216.08029 216.13593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl S P O O O C C C C C C C C C H H H H H H H H H H H -0.468144 -0.370800 -0.873555 1.404894 -0.741410 -0.604849 -0.509514 0.190124 0.718696 0.716628 0.694706 -0.619369 -0.662513 -0.527949 -0.090064 -0.153359 0.160381 0.160181 0.185888 0.154528 0.155591 0.167501 0.186074 0.183583 0.187084 0.171662 0.184003 -0.00000 -1.0873 1.1973 -0.4355 1.6749 -85.4990 -113.9473 -131.7580 0.3470 -4.4665 -2.3933 24.9024 -3.5459 -21.3566 0.3470 -4.4665 -2.3933 9.5732 10.8102 -18.2133 40.0664 -10.7237 9.0909 -0.2645 0.1129 -4.7870 -5.8898 -3601.3210 -1937.5628 -630.2238 -55.3694 -73.3261 14.2792 -10.1446 -37.3983 -2.8582 -864.9321 -851.3261 -450.1598 -15.8179 -21.7023 -3.1397 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-315 APULGAR 2022-12-15T00:00:00.000 0 Single Point tolclofosmethyl CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2235.6434035 RMSD=9.980e-10 Dipole=0.4807444,-0.445339,-0.0691629 Quadrupole=18.0471446,-2.013014,-16.0341305,3.2700512,3.2432441,-0.740259 PG=C01 [X(C9H11Cl2O3P1S1)] 0 1.0097897803 -2.6026273453 0.1323092329 0 0.4234383189 2.6659723236 -1.1021222186 0 -1.3647923155 0.1313010304 2.0299810604 0 -1.7648776632 -0.0816657274 0.1420519223 0 -0.4514665809 -0.195183835 -0.8370978107 0 -2.6543574385 -1.3333245422 -0.2998710181 0 -2.5361780857 1.0962776736 -0.6116975582 0 0.8467820707 0.0571145206 -0.4299925638 0 3.5354331812 0.5260835603 0.2875480544 0 1.6646476718 -0.980660027 0.0225357603 0 1.4037143791 1.3350333138 -0.5189967903 0 2.9890558618 -0.7566197149 0.375322555 0 2.7275393865 1.57012311 -0.1696201458 0 4.9602612053 0.7836357617 0.7015053686 0 -2.5295503737 -2.6796120253 0.2376601994 0 -3.8632011598 1.5147938092 -0.1796499389 0 3.5951899032 -1.5856891414 0.7185673388 0 3.1288057575 2.5722116806 -0.2558419936 0 5.0043871488 1.0486341514 1.763099086 0 5.5800472103 -0.103112163 0.5552030805 0 5.3916741712 1.6115534053 0.1354253051 0 -3.5220947576 -3.119635963 0.1675183656 0 -2.2055084264 -2.6517141799 1.278514579 0 -1.8221042424 -3.2394794801 -0.3717231171 0 -4.5618519286 0.6805214622 -0.253860396 0 -4.1524140923 2.3110068246 -0.8615198173 0 -3.8212708553 1.8926126032 0.8430823732