Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization dichlorvos CONF6 octanol EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 56 56 308 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(C4H7Cl2O4P)] C1[X(C4H7Cl2O4P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 213.92016099999995 0 1 AuxInfo=1/0/N:8;9;10;11;1;2;4;5;6;7;3;12;13;14;15;16;17;18/rA:18nCl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-3.5068,-.0925,.4016;-1.8076,.4624,-1.8933;1.7135,-.0026,.8063;2.8218,-.637,-.1243;1.9851,1.5465,.6891;.3755,-.2928,-.0783;1.6041,-.4618,2.1995;2.8867,-2.0523,-.355;2.1071,2.2373,-.5627;-.8601,-.314,.4796;-1.9242,-.0132,-.2525;2.0574,-2.3811,-.981;2.881,-2.6079,.5827;3.8225,-2.241,-.8742;3.0254,1.9548,-1.076;2.1416,3.2979,-.3285;1.2511,2.0467,-1.2101;-.9539,-.611,1.5177; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476226/Gau-233163.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476226/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization dichlorvos CONF6 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 5 6 8 8 8 9 9 9 10 10 11 11 4 5 6 7 8 9 10 12 13 14 15 16 17 11 18 1.7143 1.7124 1.5801 1.577 1.63 1.4711 1.4355 1.435 1.3559 1.0898 1.0899 1.0867 1.0893 1.0867 1.09 1.3261 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 4 4 4 12 12 13 5 5 5 15 15 16 6 6 11 1 1 2 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 5 6 7 6 7 7 8 9 10 12 13 14 13 14 14 15 16 17 16 17 17 11 18 18 2 10 10 103.288 100.6419 118.9879 106.0169 112.944 113.4087 121.483 123.5287 121.8436 110.8124 111.3559 106.6703 109.6614 109.1746 109.0885 110.9688 106.5311 111.5419 109.1409 109.6842 108.8811 120.0404 118.5054 121.425 116.1862 121.3105 122.502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 4 6 7 4 5 7 3 3 3 3 3 3 3 3 6 6 18 18 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 10 10 10 10 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 11 11 8 8 8 9 9 9 10 10 10 12 13 14 15 16 17 11 18 1 2 1 2 -176.8449 -67.403 57.0855 51.322 -54.0574 -178.8331 158.6842 -94.0231 30.4644 70.977 -51.3745 -170.2973 -69.5346 171.7778 53.0877 152.7422 -29.1922 177.4384 -2.1272 -0.5695 179.8648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 319 A 308 A 500 319 989.4746036432 18 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= 308 RedAO= T EigKep= 1.50D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Berny optimization. local minimum Step number 19 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00300 0.00610 0.01778 0.02825 0.02902 0.03069 0.03103 0.04051 0.10197 0.10291 0.10723 0.10777 0.11940 0.13049 0.13683 0.15020 0.15968 0.15997 0.16061 0.16284 0.16484 0.18237 0.18497 0.21253 0.22174 0.24410 0.24728 0.25216 0.25756 0.27995 0.32655 0.34387 0.34766 0.34831 0.34874 0.35065 0.35142 0.35219 0.35559 0.36067 0.42078 0.46181 0.53776 0.56205 0.60663 0.74315 0.85905 -1.30360159e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.29217 3.28513 2.99373 2.99062 3.09742 2.79594 2.75694 2.75876 2.58962 2.06189 2.06172 2.05539 2.06056 2.05558 2.06176 2.51548 2.04746 1.80902 1.75259 2.07601 1.85232 1.97092 1.97662 2.12601 2.14204 2.13128 1.91446 1.92142 1.84222 1.93457 1.92536 1.92375 1.91565 1.84088 1.91969 1.92742 1.93385 1.92426 2.09823 2.05436 2.13022 2.02667 2.10978 2.14669 -3.06805 -1.15530 1.01032 0.92411 -0.91376 -3.08925 2.82034 -1.58428 0.58767 1.13942 -0.99383 -3.06965 -1.14339 3.06338 0.98862 2.79241 -0.37798 3.10120 -0.02921 -0.01031 -3.14071 -0.00002 -0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 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 0.00001 0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00023 0.00026 0.00027 0.00034 0.00032 0.00031 0.00002 0.00002 0.00001 0.00016 0.00017 0.00017 0.00029 0.00029 0.00029 -0.00006 -0.00006 -0.00000 -0.00001 -0.00000 -0.00001 -0.00004 -0.00004 -0.00005 -0.00006 -0.00003 0.00002 0.00002 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00003 0.00002 0.00000 0.00003 -0.00004 -0.00002 -0.00002 0.00010 -0.00007 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00008 0.00013 0.00011 -0.00007 -0.00011 -0.00007 0.00005 0.00009 0.00005 0.00021 0.00022 0.00022 -0.00011 -0.00011 -0.00012 0.00016 0.00015 0.00000 0.00002 0.00001 0.00003 -0.00003 -0.00002 -0.00005 -0.00006 -0.00004 0.00002 0.00001 -0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00000 0.00003 0.00002 -0.00001 0.00005 -0.00007 -0.00001 0.00001 0.00011 -0.00008 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00032 0.00038 0.00039 0.00027 0.00022 0.00024 0.00006 0.00011 0.00006 0.00037 0.00039 0.00039 0.00019 0.00017 0.00017 0.00010 0.00008 -0.00000 0.00001 0.00001 0.00002 3.29215 3.28511 2.99368 2.99057 3.09738 2.79596 2.75695 2.75872 2.58966 2.06188 2.06172 2.05538 2.06056 2.05557 2.06175 2.51545 2.04746 1.80905 1.75261 2.07601 1.85237 1.97085 1.97661 2.12602 2.14215 2.13120 1.91444 1.92141 1.84221 1.93457 1.92538 1.92375 1.91568 1.84089 1.91968 1.92741 1.93383 1.92426 2.09821 2.05434 2.13025 2.02663 2.10980 2.14670 -3.06773 -1.15492 1.01071 0.92437 -0.91354 -3.08901 2.82040 -1.58417 0.58773 1.13979 -0.99344 -3.06926 -1.14320 3.06355 0.98879 2.79251 -0.37790 3.10120 -0.02920 -0.01029 -3.14069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.001560 0.000383 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.682272e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 3 4 5 6 8 8 8 9 9 9 10 10 11 11 4 5 6 7 8 9 10 12 13 14 15 16 17 11 18 1.7421 1.7384 1.5842 1.5826 1.6391 1.4795 1.4589 1.4599 1.3704 1.0911 1.091 1.0877 1.0904 1.0878 1.091 1.3311 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 3 4 4 4 12 12 13 5 5 5 15 15 16 6 6 11 1 1 2 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 5 6 7 6 7 7 8 9 10 12 13 14 13 14 14 15 16 17 16 17 17 11 18 18 2 10 10 103.6494 100.4161 118.9467 106.13 112.9252 113.252 121.8116 122.73 122.1132 109.6903 110.0891 105.5512 110.8426 110.3148 110.2228 109.7589 105.4744 109.9899 110.4329 110.8015 110.2519 120.22 117.7059 122.0527 116.1195 120.8815 122.9961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 4 6 7 4 5 7 3 3 3 3 3 3 3 3 6 6 18 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 10 10 10 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 11 8 8 8 9 9 9 10 10 10 12 13 14 15 16 17 11 18 1 2 1 -175.7861 -66.194 57.8872 52.9474 -52.3544 -177.0008 161.5936 -90.7728 33.6712 65.2839 -56.9421 -175.8779 -65.5115 175.5187 56.6435 159.9936 -21.6568 177.6856 -1.6735 -0.5905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0161245057 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.92016099999995 AuxInfo=1/0/N:8;9;10;11;1;2;4;5;6;7;3;12;13;14;15;16;17;18/rA:18nCl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-3.5068,-.0924,.4016;-1.8076,.4624,-1.8933;1.7135,-.0026,.8063;2.8218,-.637,-.1243;1.9851,1.5465,.6891;.3755,-.2928,-.0782;1.6041,-.4618,2.1995;2.8867,-2.0523,-.355;2.1071,2.2373,-.5627;-.8601,-.3139,.4796;-1.9242,-.0132,-.2524;2.0574,-2.3811,-.981;2.881,-2.6079,.5827;3.8225,-2.241,-.8742;3.0254,1.9548,-1.076;2.1416,3.2979,-.3285;1.2511,2.0467,-1.2101;-.9539,-.611,1.5177; 0.000000 2.908914 0.000000 5.236721 4.461236 0.000000 6.373647 5.076369 1.580073 0.000000 5.738422 4.714773 1.577030 2.475706 0.000000 3.916975 2.937871 1.629961 2.470754 2.561699 0.000000 5.430407 5.407888 1.471064 2.629368 2.541614 2.593457 0.000000 6.729764 5.543206 2.631766 1.435454 3.854103 3.078714 3.271106 0.000000 6.154100 4.499544 2.654433 2.994110 1.434951 3.103899 3.894624 4.364851 0.000000 2.657083 2.670441 2.612876 3.744990 3.405904 1.355858 3.008662 4.213859 4.049596 0.000000 1.714265 1.712390 3.788647 4.788471 4.312957 2.323184 4.319931 5.226177 4.627310 1.326123 0.000000 6.173300 4.884305 2.994947 2.088019 4.268467 2.829255 3.742269 1.089789 4.637544 3.862385 4.689429 0.000000 6.867622 6.127069 2.863721 2.094705 4.251227 3.474798 2.975006 1.089875 5.038564 4.389626 5.524488 1.781774 0.000000 7.743497 6.328125 3.504556 2.033812 4.490456 4.038616 4.187397 1.086694 4.805672 5.241413 6.194644 1.773834 1.772955 0.000000 7.003138 5.123843 3.015845 2.768560 2.089100 3.615107 4.311525 4.073894 1.089284 4.760680 5.389774 4.443670 4.857039 4.275613 0.000000 6.628067 5.107372 3.516267 3.998518 2.031619 4.009304 4.562367 5.401961 1.086729 4.765330 5.243995 5.716982 6.021302 5.813998 1.773079 0.000000 5.459958 3.511828 2.911864 3.293649 2.096603 2.742408 4.247643 4.495367 1.089984 3.589532 3.904199 4.506413 5.247476 5.010862 1.781700 1.770784 0.000000 2.833987 3.676438 2.826942 4.117363 3.738867 2.101384 2.651486 4.509400 4.670172 1.083871 2.105277 4.294762 4.423691 5.584993 5.398669 5.316935 4.400713 0.000000 C4H7Cl2O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.92016099999995 AuxInfo=1/0/N:8;9;10;11;1;2;4;5;6;7;3;12;13;14;15;16;17;18/rA:18nCl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:3.5514,-.8542,-.4713;2.2391,1.3189,.9489;-1.6621,-.3653,-.4103;-2.6454,-.0542,.7867;-1.8462,.8778,-1.3631;-.2209,-.1603,.323;-1.7815,-1.6508,-1.1154;-2.7361,-.9213,1.9271;-1.7502,2.2387,-.918;.9157,-.7153,-.1655;2.089,-.146,.0749;-1.8377,-.8504,2.5399;-2.8943,-1.9569,1.6267;-3.5912,-.585,2.5072;-2.593,2.5003,-.2795;-1.7735,2.8582,-1.8105;-.8163,2.4209,-.3864;.8407,-1.642,-.7227; 1.1710523 0.3824183 0.3614052 -101.57907 -101.57836 -77.21865 -19.19370 -19.17556 -19.17494 -19.11193 -10.28815 -10.26128 -10.22929 -10.22834 -9.49387 -9.49328 -7.25883 -7.25811 -7.24830 -7.24827 -7.24793 -7.24756 -6.69942 -4.86216 -4.86140 -4.85981 -1.13945 -1.08534 -1.06450 -1.00204 -0.93672 -0.85564 -0.77632 -0.73925 -0.71522 -0.63732 -0.57897 -0.56348 -0.54450 -0.52079 -0.49641 -0.48431 -0.47424 -0.46704 -0.45843 -0.44691 -0.43760 -0.40956 -0.38964 -0.37440 -0.36353 -0.35756 -0.35355 -0.34443 -0.33745 -0.33401 -0.32815 -0.32198 -0.25364 -0.01862 -0.01085 -0.00516 0.01664 0.01776 0.02019 0.02120 0.03983 0.04541 0.05196 0.05710 0.06046 0.06761 0.07879 0.08011 0.08263 0.08956 0.09066 0.09545 0.10425 0.10627 0.11382 0.11691 0.12177 0.12285 0.12781 0.13363 0.14109 0.14749 0.15374 0.16152 0.16542 0.16951 0.17482 0.18743 0.19408 0.19794 0.21172 0.21498 0.21817 0.22661 0.23053 0.23748 0.24391 0.25260 0.26468 0.27082 0.27946 0.28851 0.29373 0.29803 0.30062 0.30970 0.31927 0.32147 0.33609 0.33891 0.35356 0.36433 0.37046 0.37679 0.38475 0.40351 0.42161 0.43145 0.43570 0.44715 0.45758 0.46355 0.47266 0.47964 0.48426 0.49295 0.50697 0.52195 0.53794 0.54749 0.56746 0.56952 0.57920 0.61094 0.61748 0.64264 0.64906 0.66705 0.67376 0.67687 0.69866 0.71255 0.73082 0.74421 0.75443 0.77174 0.81753 0.82753 0.84782 0.86193 0.89257 0.91021 0.91783 0.92327 0.92710 0.93735 0.94724 0.95935 0.97432 0.98345 0.99772 1.02216 1.04065 1.05251 1.05604 1.06773 1.08532 1.11681 1.15022 1.15720 1.16200 1.19057 1.19592 1.20976 1.21466 1.21807 1.23888 1.25796 1.26547 1.28470 1.32169 1.37257 1.39804 1.45761 1.46229 1.48939 1.53857 1.54585 1.56235 1.57507 1.57561 1.58502 1.59391 1.62310 1.64370 1.66148 1.67193 1.68371 1.69352 1.70786 1.73009 1.75179 1.75372 1.78740 1.82681 1.85122 1.88880 1.93050 1.97177 2.01006 2.01986 2.03554 2.13716 2.13883 2.16045 2.17384 2.18687 2.23840 2.26229 2.28004 2.30919 2.37640 2.42235 2.43449 2.46641 2.47914 2.49039 2.49604 2.50627 2.51097 2.52254 2.55045 2.61062 2.64006 2.64971 2.66134 2.67960 2.76918 2.78449 2.80807 2.82633 2.85115 2.86333 2.86792 2.89141 2.95218 2.96452 2.99448 3.02369 3.06557 3.08139 3.08758 3.09735 3.10979 3.12999 3.14173 3.19751 3.28396 3.35573 3.44531 3.47824 3.59866 3.78343 3.78872 3.79819 3.80559 3.81386 3.97935 4.02166 4.04651 4.95227 4.98679 5.00815 5.01487 5.05130 5.05991 5.11731 5.14758 5.26470 5.47187 5.49706 5.58788 7.29342 9.74077 9.79231 13.93872 13.96049 14.12691 23.49640 23.90490 23.91057 24.15238 25.79020 25.85982 25.89320 25.98504 26.39123 26.48814 49.86698 49.87243 49.88730 49.93088 163.39198 215.72682 215.78534 1-A. -1.1106 2.6700 3.4193 4.4782 -87.7523 -81.4989 -84.8401 -6.9051 -11.2874 -8.2671 -3.0552 3.1982 -0.1430 -6.9051 -11.2874 -8.2671 -26.2726 31.0347 19.3694 -5.4691 4.5955 24.4460 -9.9364 3.2695 4.6884 21.5975 -2698.5434 -681.7398 -519.9305 -20.6052 -88.3354 -48.1974 -30.5418 -46.6164 -19.4981 -556.6144 -515.6454 -200.2995 -33.0734 -11.5739 0.9770 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.92016099999995 AuxInfo=1/0/N:8;9;10;11;1;2;4;5;6;7;3;12;13;14;15;16;17;18/rA:18nCl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-3.5391,-.0719,.3696;-1.8155,.1646,-2.0173;1.7376,-.0065,.8315;2.8401,-.6423,-.1119;2.0205,1.548,.7416;.3908,-.2768,-.0627;1.6209,-.4915,2.2244;2.882,-2.0739,-.3896;2.1107,2.2617,-.5287;-.8657,-.2379,.4828;-1.9299,-.0642,-.2978;1.9906,-2.3666,-.9466;2.9583,-2.6345,.5433;3.7727,-2.2277,-.9946;2.978,1.9101,-1.0883;2.2286,3.3103,-.2647;1.1944,2.1177,-1.1033;-.9548,-.38,1.5532; 0.000000 2.953604 0.000000 5.297347 4.557389 0.000000 6.422793 5.094777 1.584211 0.000000 5.802722 4.923429 1.582570 2.489481 0.000000 3.958948 2.980441 1.639084 2.476943 2.575349 0.000000 5.499356 5.498353 1.479547 2.639636 2.552986 2.605839 0.000000 6.768714 5.452252 2.659841 1.458909 3.890993 3.089117 3.305688 0.000000 6.178387 4.693458 2.670969 3.023057 1.459871 3.101408 3.924219 4.405865 0.000000 2.680959 2.704517 2.636777 3.774982 3.403908 1.370370 3.046497 4.263476 4.016213 0.000000 1.742144 1.738416 3.837884 4.808531 4.391448 2.342243 4.376366 5.215535 4.667870 1.331136 0.000000 6.129905 4.694648 2.965710 2.095618 4.263160 2.776299 3.702438 1.091107 4.648632 3.838311 4.592619 0.000000 6.986718 6.097622 2.911956 2.100515 4.290921 3.538123 3.034399 1.091016 5.083338 4.513370 5.586468 1.796646 0.000000 7.744123 6.164189 3.522733 2.040164 4.510001 4.013936 4.243423 1.087665 4.809751 5.258957 6.138886 1.788173 1.787098 0.000000 6.966086 5.185322 2.982883 2.736253 2.096782 3.539449 4.310845 4.045964 1.090404 4.675078 5.348828 4.391479 4.828660 4.214453 0.000000 6.716279 5.414995 3.527623 4.002536 2.040059 4.035523 4.584612 5.425154 1.087766 4.766937 5.355513 5.722641 6.043686 5.795353 1.788960 0.000000 5.419412 3.702660 2.924149 3.362803 2.100136 2.731640 4.250091 4.574541 1.091035 3.508367 3.894958 4.557049 5.329679 5.053821 1.795638 1.787513 0.000000 2.859136 3.712903 2.812389 4.152448 3.637059 2.105337 2.664102 4.622188 4.550826 1.083470 2.115804 4.344011 4.627644 5.679277 5.262032 5.201694 4.232565 0.000000 C4H7Cl2O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.92016099999995 AuxInfo=1/0/N:8;9;10;11;1;2;4;5;6;7;3;12;13;14;15;16;17;18/rA:18nCl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:3.5779,-.8848,-.4539;2.2829,1.3956,.905;-1.6993,-.437,-.3414;-2.6416,.0925,.8168;-1.9305,.5998,-1.5144;-.2279,-.0883,.2911;-1.8273,-1.8436,-.7819;-2.6664,-.533,2.1346;-1.7921,2.0416,-1.3322;.9203,-.6808,-.1656;2.1034,-.1166,.0664;-1.7007,-.3974,2.6241;-2.9093,-1.5926,2.0419;-3.4464,-.0155,2.6884;-2.5608,2.4022,-.6481;-1.9306,2.4737,-2.3209;-.7959,2.2758,-.9539;.8262,-1.6246,-.6894; 1.1405999 0.3711533 0.3574990 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= 319 319 319 319 319 MxSgAt= 18 MxSgA2= 18. 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= 308 RedAO= T EigKep= 1.48D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 319 319 319 319 319 MxSgAt= 18 MxSgA2= 18. 1 -4.36928396e-01 1.05046449e+00 1.34526407e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 15 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 -0.012997829 -0.000996155 0.006079926 0.000697855 0.003977560 -0.013978486 0.001701694 0.002821581 -0.004325336 0.001994233 0.006467370 -0.000216964 -0.000290347 -0.000359306 0.007786763 0.007932108 -0.001543143 -0.004138009 -0.000674872 -0.003391861 0.009051966 0.002066530 -0.013055751 -0.003101182 0.001258331 0.008052582 -0.011415467 -0.007054289 -0.001651541 0.007880192 0.004663825 -0.000876728 0.002309578 -0.002108191 0.001447335 -0.000887886 -0.000017780 0.000719762 0.002216392 0.001516292 0.001217341 -0.000594738 0.001633907 -0.002073787 0.000780299 -0.000060228 0.001110498 0.001905797 -0.001981972 -0.001885636 0.000693837 0.001720733 0.000019879 -0.000046683 0.013978486 0.004897060 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1719.56551362793 -1719.56551516752 -0.000001539591 -1719.56551517877 -0.000000011247 -1719.56551518425 -0.000000005483 -1719.56551518468 -0.000000000431 -1719.56551518475 -0.000000000066 -1719.56551518476 -0.000000000013 -1719.56551518 7 1.715189149394e+03 -6.034207167099e+03 1.619030512479e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415368051 LenY= 1415265849 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) PT15220.800S Wed Sep 4 18:17:26 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl P O O O O C C C C H H H H H H H 0.320862 0.396655 0.629165 -0.333874 -0.235376 -0.216575 -0.352208 -0.275865 -0.361623 -0.933234 -0.019164 0.187945 0.195107 0.184122 0.192932 0.185353 0.194501 0.241278 -0.00000 -101.58016 -101.58013 -77.21967 -19.19370 -19.17467 -19.17454 -19.11199 -10.29304 -10.26570 -10.23184 -10.23106 -9.49433 -9.49427 -7.25938 -7.25932 -7.24895 -7.24873 -7.24866 -7.24865 -6.69975 -4.86259 -4.86173 -4.86014 -1.13273 -1.07839 -1.05734 -0.99799 -0.92852 -0.85237 -0.77494 -0.73722 -0.71413 -0.63513 -0.57905 -0.55932 -0.53907 -0.51646 -0.49305 -0.48053 -0.47146 -0.46351 -0.45613 -0.44410 -0.43616 -0.40607 -0.39123 -0.37553 -0.36530 -0.35752 -0.35457 -0.34428 -0.33551 -0.33500 -0.32900 -0.32128 -0.25611 -0.02086 -0.01930 -0.00977 0.01389 0.01439 0.01892 0.02038 0.03808 0.04509 0.05218 0.05540 0.05910 0.06439 0.07748 0.07882 0.08101 0.08670 0.08971 0.09666 0.10217 0.10495 0.11116 0.11548 0.11838 0.12266 0.12670 0.13122 0.13760 0.14378 0.15658 0.15869 0.16364 0.16471 0.17470 0.18355 0.19107 0.19189 0.20589 0.21133 0.21967 0.22335 0.23057 0.23866 0.24539 0.25196 0.26322 0.27092 0.27978 0.28678 0.29605 0.29778 0.29958 0.30932 0.31665 0.32332 0.32969 0.33620 0.35272 0.36529 0.36906 0.37381 0.38652 0.40794 0.41942 0.42884 0.43411 0.44435 0.45301 0.46696 0.47144 0.47973 0.48126 0.48875 0.50474 0.51836 0.53329 0.54152 0.56208 0.56835 0.57907 0.60886 0.61700 0.64227 0.64487 0.66329 0.67209 0.67703 0.69571 0.70898 0.72764 0.74602 0.75366 0.76948 0.81672 0.82782 0.84811 0.85727 0.88750 0.90722 0.91501 0.91720 0.92248 0.93469 0.94393 0.96175 0.96871 0.98218 0.99410 1.01592 1.04189 1.04629 1.05181 1.07101 1.08309 1.11320 1.15102 1.15389 1.16264 1.18312 1.19170 1.20426 1.21286 1.22316 1.24123 1.25238 1.26111 1.28316 1.31759 1.37379 1.39581 1.44765 1.45031 1.47574 1.53187 1.53834 1.56003 1.56383 1.57041 1.58197 1.58853 1.62607 1.63613 1.65729 1.66725 1.67849 1.69722 1.70235 1.72634 1.75554 1.76252 1.78992 1.81792 1.84600 1.88372 1.91021 1.95944 1.98944 1.99910 2.00703 2.13111 2.13642 2.15722 2.16181 2.17724 2.23568 2.25678 2.27787 2.30148 2.36347 2.42358 2.43642 2.46607 2.48319 2.48872 2.49810 2.50487 2.50797 2.52381 2.55261 2.60945 2.63680 2.64664 2.65535 2.67182 2.75107 2.76515 2.79886 2.82553 2.84848 2.86131 2.86323 2.88206 2.94452 2.94900 2.98524 3.01390 3.04423 3.05924 3.06871 3.08141 3.08720 3.11628 3.12092 3.17306 3.26644 3.33747 3.43546 3.46556 3.58885 3.77796 3.78371 3.79021 3.80177 3.80991 3.95680 3.99819 4.03585 4.95336 4.98732 5.00713 5.01264 5.04677 5.05726 5.11267 5.15005 5.25312 5.43912 5.45696 5.56877 7.28634 9.73261 9.77722 13.93678 13.95377 14.11373 23.48397 23.89367 23.89779 24.13184 25.78430 25.85323 25.88027 25.97341 26.38990 26.46636 49.86439 49.86848 49.88391 49.93075 163.38275 215.71865 215.76855 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl P O O O O C C C C H H H H H H H 0.314044 0.399624 0.651063 -0.354350 -0.245003 -0.230172 -0.354724 -0.274105 -0.352200 -1.015980 0.058018 0.191791 0.197606 0.186838 0.196978 0.188755 0.196074 0.245743 -0.00000 -4.12760096e-01 1.37842618e+00 1.07421740e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0491 3.5036 2.7304 4.5641 -88.9928 -85.0792 -80.7999 -9.4609 -10.2614 -8.0622 -4.0355 -0.1219 4.1574 -9.4609 -10.2614 -8.0622 -24.2922 33.7698 18.9962 1.4149 11.2799 23.3910 -18.5791 6.0329 -0.0675 20.5508 -2766.5147 -680.4736 -557.3652 -40.3878 -84.7836 -55.9616 -28.4518 -48.5021 -19.8222 -571.5036 -517.8668 -196.2277 -28.1506 -2.0166 -7.2031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1719.5655152 8.126E-9 1.379E-5 0.2389989,7.7742197,-8.0132186,-1.6972995,-9.3573845,-0.3080108 C01 [X(C4H7Cl2O4P1)] 0.6980942 -0.0524989 -1.6535661 0.000017769 -0.000000795 -0.000004922 -0.000006824 0.000000098 0.000025241 0.000023446 0.000022462 -0.000035815 -0.000018268 0.000024216 0.000017601 -0.000011308 -0.000041039 -0.000016740 0.000029534 -0.000001680 -0.000010102 0.000001124 -0.000007122 0.000009924 -0.000004412 -0.000012927 -0.000010617 0.000000649 0.000000947 0.000027999 -0.000025397 0.000002576 0.000017846 -0.000008429 0.000002435 -0.000004534 0.000001900 0.000004650 -0.000005003 0.000000230 0.000001400 -0.000010170 -0.000002604 0.000002677 -0.000005858 -0.000003145 0.000003504 -0.000000510 0.000000228 -0.000000686 0.000002208 -0.000000712 0.000003255 0.000002951 0.000006219 -0.000003970 0.000000502 213.92016099999995 AuxInfo=1/0/N:8;9;10;11;1;2;4;5;6;7;3;12;13;14;15;16;17;18/rA:18nCl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-3.5391,-.0719,.3696;-1.8155,.1646,-2.0173;1.7376,-.0065,.8315;2.8401,-.6423,-.1119;2.0205,1.548,.7416;.3908,-.2768,-.0627;1.6209,-.4915,2.2244;2.882,-2.0739,-.3896;2.1107,2.2617,-.5287;-.8657,-.2379,.4828;-1.9299,-.0642,-.2978;1.9906,-2.3666,-.9466;2.9583,-2.6345,.5433;3.7727,-2.2277,-.9946;2.978,1.9101,-1.0883;2.2286,3.3103,-.2647;1.1944,2.1177,-1.1033;-.9548,-.38,1.5532; Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization dichlorvos CONF6 octanol EM64L-G16RevC.01 48 C1[X(C4H7Cl2O4P)] 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 0 213.92016099999995 AuxInfo=1/0/N:8;9;10;11;1;2;4;5;6;7;3;12;13;14;15;16;17;18/rA:18nCl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-3.5391,-.0719,.3696;-1.8155,.1646,-2.0173;1.7376,-.0065,.8315;2.8401,-.6423,-.1119;2.0205,1.548,.7416;.3908,-.2768,-.0627;1.6209,-.4915,2.2244;2.882,-2.0739,-.3896;2.1107,2.2617,-.5287;-.8657,-.2379,.4828;-1.9299,-.0642,-.2978;1.9906,-2.3666,-.9466;2.9583,-2.6345,.5433;3.7727,-2.2277,-.9946;2.978,1.9101,-1.0883;2.2286,3.3103,-.2647;1.1944,2.1177,-1.1033;-.9548,-.38,1.5532; Optimization dichlorvos CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 3 4 5 6 8 8 8 9 9 9 10 10 11 11 4 5 6 7 8 9 10 12 13 14 15 16 17 11 18 1.7421 1.7384 1.5842 1.5826 1.6391 1.4795 1.4589 1.4599 1.3704 1.0911 1.091 1.0877 1.0904 1.0878 1.091 1.3311 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 6 3 3 3 4 4 4 12 12 13 5 5 5 15 15 16 6 6 11 1 1 2 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 5 6 7 6 7 7 8 9 10 12 13 14 13 14 14 15 16 17 16 17 17 11 18 18 2 10 10 103.6494 100.4161 118.9467 106.13 112.9252 113.252 121.8116 122.73 122.1132 109.6903 110.0891 105.5512 110.8426 110.3148 110.2228 109.7589 105.4744 109.9899 110.4329 110.8015 110.2519 120.22 117.7059 122.0527 116.1195 120.8815 122.9961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 6 7 4 6 7 4 5 7 3 3 3 3 3 3 3 3 6 6 18 18 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 10 10 10 10 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 11 11 8 8 8 9 9 9 10 10 10 12 13 14 15 16 17 11 18 1 2 1 2 -175.7861 -66.194 57.8872 52.9474 -52.3544 -177.0008 161.5936 -90.7728 33.6712 65.2839 -56.9421 -175.8779 -65.5115 175.5187 56.6435 159.9936 -21.6568 177.6856 -1.6735 -0.5905 -179.9495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00149 0.00197 0.00397 0.00482 0.00512 0.02395 0.03679 0.05370 0.08338 0.08359 0.08367 0.08376 0.10596 0.10894 0.11778 0.12037 0.12697 0.13259 0.13677 0.13988 0.14370 0.14907 0.17068 0.18789 0.18886 0.18968 0.19035 0.20013 0.20519 0.21884 0.26860 0.27507 0.29798 0.31721 0.32708 0.33948 0.34033 0.34438 0.34465 0.35465 0.35508 0.36142 0.39023 0.41494 0.41742 0.61919 0.62819 Angle between quadratic step and forces= 78.41 degrees. 1 2 0.00085361 0.00000046 0.00000043 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.29217 3.28513 2.99373 2.99062 3.09742 2.79594 2.75694 2.75876 2.58962 2.06189 2.06172 2.05539 2.06056 2.05558 2.06176 2.51548 2.04746 1.80902 1.75259 2.07601 1.85232 1.97092 1.97662 2.12601 2.14204 2.13128 1.91446 1.92142 1.84222 1.93457 1.92536 1.92375 1.91565 1.84088 1.91969 1.92742 1.93385 1.92426 2.09823 2.05436 2.13022 2.02667 2.10978 2.14669 -3.06805 -1.15530 1.01032 0.92411 -0.91376 -3.08925 2.82034 -1.58428 0.58767 1.13942 -0.99383 -3.06965 -1.14339 3.06338 0.98862 2.79241 -0.37798 3.10120 -0.02921 -0.01031 -3.14071 -0.00002 -0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 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 -0.00008 -0.00008 -0.00009 -0.00012 -0.00003 0.00003 0.00005 -0.00009 0.00009 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00002 -0.00001 0.00003 -0.00006 -0.00002 -0.00002 0.00018 -0.00014 -0.00006 0.00001 -0.00000 0.00002 0.00004 -0.00001 0.00006 0.00004 -0.00002 -0.00003 -0.00004 -0.00001 -0.00003 -0.00002 0.00006 -0.00002 0.00002 0.00001 0.00044 0.00049 0.00048 0.00019 0.00014 0.00018 0.00042 0.00049 0.00043 0.00102 0.00102 0.00103 0.00083 0.00081 0.00081 0.00034 0.00034 0.00006 0.00007 0.00005 0.00006 -0.00008 -0.00008 -0.00009 -0.00012 -0.00003 0.00003 0.00005 -0.00009 0.00009 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00002 -0.00001 0.00003 -0.00006 -0.00002 -0.00002 0.00018 -0.00014 -0.00006 0.00001 -0.00000 0.00002 0.00004 -0.00001 0.00006 0.00004 -0.00002 -0.00003 -0.00004 -0.00001 -0.00003 -0.00002 0.00006 -0.00002 0.00002 0.00001 0.00044 0.00049 0.00048 0.00019 0.00014 0.00018 0.00042 0.00049 0.00043 0.00102 0.00102 0.00103 0.00083 0.00081 0.00081 0.00034 0.00034 0.00006 0.00007 0.00005 0.00006 3.29210 3.28505 2.99363 2.99050 3.09740 2.79597 2.75699 2.75866 2.58971 2.06188 2.06171 2.05538 2.06057 2.05557 2.06176 2.51547 2.04745 1.80907 1.75261 2.07600 1.85235 1.97086 1.97660 2.12599 2.14223 2.13114 1.91440 1.92143 1.84221 1.93459 1.92539 1.92374 1.91571 1.84092 1.91967 1.92739 1.93381 1.92425 2.09820 2.05433 2.13028 2.02664 2.10980 2.14669 -3.06761 -1.15481 1.01080 0.92430 -0.91362 -3.08907 2.82076 -1.58379 0.58810 1.14044 -0.99280 -3.06862 -1.14256 3.06419 0.98942 2.79275 -0.37764 3.10125 -0.02914 -0.01025 -3.14065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.003197 0.000854 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.039321e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 319 A 308 A 308 500 319 56 56 980.4333619995 18 18 18 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 -0.0160938539 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.953604 0.000000 5.297347 4.557389 0.000000 6.422793 5.094777 1.584211 0.000000 5.802722 4.923429 1.582570 2.489481 0.000000 3.958948 2.980441 1.639084 2.476943 2.575349 0.000000 5.499356 5.498353 1.479547 2.639636 2.552986 2.605839 0.000000 6.768714 5.452252 2.659841 1.458909 3.890993 3.089117 3.305688 0.000000 6.178387 4.693458 2.670969 3.023057 1.459871 3.101408 3.924219 4.405865 0.000000 2.680959 2.704517 2.636777 3.774982 3.403908 1.370370 3.046497 4.263476 4.016213 0.000000 1.742144 1.738416 3.837884 4.808531 4.391448 2.342243 4.376366 5.215535 4.667870 1.331136 0.000000 6.129905 4.694648 2.965710 2.095618 4.263160 2.776299 3.702438 1.091107 4.648632 3.838311 4.592619 0.000000 6.986718 6.097622 2.911956 2.100515 4.290921 3.538123 3.034399 1.091016 5.083338 4.513370 5.586468 1.796646 0.000000 7.744123 6.164189 3.522733 2.040164 4.510001 4.013936 4.243423 1.087665 4.809751 5.258957 6.138886 1.788173 1.787098 0.000000 6.966086 5.185322 2.982883 2.736253 2.096782 3.539449 4.310845 4.045964 1.090404 4.675078 5.348828 4.391479 4.828660 4.214453 0.000000 6.716279 5.414995 3.527623 4.002536 2.040059 4.035523 4.584612 5.425154 1.087766 4.766937 5.355513 5.722641 6.043686 5.795353 1.788960 0.000000 5.419412 3.702660 2.924149 3.362803 2.100136 2.731640 4.250091 4.574541 1.091035 3.508367 3.894958 4.557049 5.329679 5.053821 1.795638 1.787513 0.000000 2.859136 3.712903 2.812389 4.152448 3.637059 2.105337 2.664102 4.622188 4.550826 1.083470 2.115804 4.344011 4.627644 5.679277 5.262032 5.201694 4.232565 0.000000 C4H7Cl2O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.92016099999995 AuxInfo=1/0/N:8;9;10;11;1;2;4;5;6;7;3;12;13;14;15;16;17;18/rA:18nCl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:3.5779,-.8848,-.4539;2.2829,1.3956,.905;-1.6993,-.437,-.3414;-2.6416,.0925,.8168;-1.9305,.5998,-1.5144;-.2279,-.0883,.2911;-1.8273,-1.8436,-.7819;-2.6664,-.533,2.1346;-1.7921,2.0416,-1.3322;.9203,-.6808,-.1656;2.1034,-.1166,.0664;-1.7007,-.3974,2.6241;-2.9093,-1.5926,2.0419;-3.4464,-.0155,2.6884;-2.5608,2.4022,-.6481;-1.9306,2.4737,-2.3209;-.7959,2.2758,-.9539;.8262,-1.6246,-.6894; 1.1405999 0.3711533 0.3574990 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= 308 RedAO= T EigKep= 1.48D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 319 319 319 319 319 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -1719.56551518470 -1719.56551518 1 1.715189150823e+03 -6.034207168406e+03 1.619030512357e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415368051 LenY= 1415265849 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5554 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1148631630. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.48D-14 1.75D-09 XBig12= 9.74D+01 6.17D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.48D-14 1.75D-09 XBig12= 1.38D+01 1.06D+00. 54 vectors produced by pass 2 Test12= 2.48D-14 1.75D-09 XBig12= 3.02D-01 8.77D-02. 54 vectors produced by pass 3 Test12= 2.48D-14 1.75D-09 XBig12= 5.28D-03 9.92D-03. 54 vectors produced by pass 4 Test12= 2.48D-14 1.75D-09 XBig12= 1.89D-05 7.31D-04. 46 vectors produced by pass 5 Test12= 2.48D-14 1.75D-09 XBig12= 3.38D-08 2.53D-05. 18 vectors produced by pass 6 Test12= 2.48D-14 1.75D-09 XBig12= 4.40D-11 7.78D-07. 3 vectors produced by pass 7 Test12= 2.48D-14 1.75D-09 XBig12= 6.11D-14 3.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 337 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.019 3.441 134.321 -2.272 10.713 114.012 163.235 4.222 150.048 -1.449 16.675 123.777 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6007.600S Wed Sep 4 18:31:00 2024 -101.58016 -101.58013 -77.21967 -19.19370 -19.17467 -19.17454 -19.11199 -10.29304 -10.26570 -10.23184 -10.23106 -9.49433 -9.49427 -7.25938 -7.25932 -7.24895 -7.24873 -7.24866 -7.24865 -6.69975 -4.86259 -4.86173 -4.86014 -1.13273 -1.07839 -1.05734 -0.99799 -0.92852 -0.85237 -0.77494 -0.73722 -0.71413 -0.63513 -0.57905 -0.55932 -0.53907 -0.51646 -0.49305 -0.48053 -0.47146 -0.46351 -0.45613 -0.44410 -0.43616 -0.40607 -0.39123 -0.37553 -0.36530 -0.35752 -0.35457 -0.34428 -0.33551 -0.33500 -0.32900 -0.32128 -0.25611 -0.02086 -0.01930 -0.00977 0.01389 0.01439 0.01892 0.02038 0.03808 0.04509 0.05218 0.05540 0.05910 0.06439 0.07748 0.07882 0.08101 0.08670 0.08971 0.09666 0.10217 0.10495 0.11116 0.11548 0.11838 0.12266 0.12670 0.13122 0.13760 0.14378 0.15658 0.15869 0.16364 0.16471 0.17470 0.18355 0.19107 0.19189 0.20589 0.21133 0.21967 0.22335 0.23057 0.23866 0.24539 0.25196 0.26322 0.27092 0.27978 0.28678 0.29605 0.29778 0.29958 0.30932 0.31665 0.32332 0.32969 0.33620 0.35272 0.36529 0.36906 0.37381 0.38652 0.40794 0.41942 0.42884 0.43411 0.44435 0.45301 0.46696 0.47144 0.47973 0.48126 0.48875 0.50474 0.51836 0.53329 0.54152 0.56208 0.56835 0.57907 0.60886 0.61700 0.64227 0.64487 0.66329 0.67209 0.67703 0.69571 0.70898 0.72764 0.74602 0.75366 0.76948 0.81672 0.82782 0.84811 0.85727 0.88750 0.90722 0.91501 0.91720 0.92248 0.93469 0.94393 0.96175 0.96871 0.98218 0.99410 1.01592 1.04189 1.04629 1.05181 1.07101 1.08309 1.11320 1.15102 1.15389 1.16264 1.18312 1.19170 1.20426 1.21286 1.22316 1.24123 1.25238 1.26111 1.28316 1.31759 1.37379 1.39581 1.44765 1.45031 1.47574 1.53187 1.53834 1.56003 1.56383 1.57041 1.58197 1.58853 1.62607 1.63613 1.65729 1.66725 1.67849 1.69722 1.70235 1.72634 1.75554 1.76252 1.78992 1.81792 1.84600 1.88372 1.91021 1.95944 1.98944 1.99910 2.00703 2.13111 2.13642 2.15722 2.16181 2.17724 2.23568 2.25678 2.27787 2.30148 2.36347 2.42358 2.43642 2.46607 2.48319 2.48872 2.49810 2.50487 2.50797 2.52381 2.55261 2.60945 2.63680 2.64664 2.65535 2.67182 2.75107 2.76515 2.79886 2.82553 2.84848 2.86131 2.86323 2.88206 2.94452 2.94900 2.98524 3.01390 3.04423 3.05924 3.06871 3.08141 3.08720 3.11628 3.12092 3.17306 3.26644 3.33747 3.43546 3.46556 3.58885 3.77796 3.78371 3.79021 3.80177 3.80991 3.95680 3.99819 4.03585 4.95336 4.98732 5.00713 5.01264 5.04677 5.05726 5.11267 5.15005 5.25312 5.43912 5.45696 5.56877 7.28634 9.73261 9.77722 13.93678 13.95377 14.11373 23.48397 23.89367 23.89779 24.13184 25.78430 25.85323 25.88027 25.97341 26.38990 26.46636 49.86439 49.86848 49.88391 49.93075 163.38275 215.71865 215.76855 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl P O O O O C C C C H H H H H H H 0.314044 0.399624 0.651063 -0.354350 -0.245004 -0.230172 -0.354724 -0.274105 -0.352200 -1.015979 0.058017 0.191791 0.197606 0.186838 0.196978 0.188755 0.196074 0.245743 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl P O O O O C C C C 0.314044 0.399624 0.651063 -0.354350 -0.245004 -0.230172 -0.354724 0.302131 0.229606 -0.770236 0.058017 0.00000 -4.12760600e-01 1.37842576e+00 1.07421728e+00 1.56019227e+02 3.44078455e+00 1.34321033e+02 -2.27223960e+00 1.07133732e+01 1.14011775e+02 -18.2770 0.0010 0.0019 0.0024 6.1335 11.2336 21.3598 31.3575 56.3734 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0147 29.0895 56.0548 67.1063 91.9357 119.4651 124.0818 157.3093 184.1894 209.8863 248.3463 274.5477 331.9189 352.8336 385.8692 455.1026 464.8330 484.4027 492.2577 647.1958 735.7634 795.7883 826.5897 866.1981 944.9973 1024.5309 1040.1845 1142.4931 1169.8929 1172.5352 1195.6828 1196.0271 1248.3428 1333.6131 1473.4831 1476.5357 1480.5257 1481.9531 1483.5225 1483.9692 1696.7903 3052.0449 3054.5700 3137.5809 3141.6256 3164.6732 3165.3691 3201.5027 9.3377 5.2570 1.8277 3.2768 2.1042 1.5253 1.6555 3.7816 13.3351 4.7738 6.2992 9.3319 13.1185 9.2364 8.6287 6.7191 7.7553 7.1896 8.5242 8.3802 8.6165 12.1237 8.3905 1.4069 11.1669 11.0696 9.8231 7.3105 1.2527 1.2631 1.3441 1.3736 13.5517 1.1790 1.1236 1.1302 1.0495 1.0460 1.0531 1.0473 7.5062 1.0291 1.0286 1.1100 1.1098 1.1074 1.1079 1.0937 0.0024 0.0026 0.0034 0.0087 0.0105 0.0128 0.0150 0.0551 0.2665 0.1239 0.2289 0.4144 0.8515 0.6775 0.7570 0.8199 0.9873 0.9940 1.2170 2.0681 2.7483 4.5235 3.3777 0.6219 5.8755 6.8459 6.2621 5.6222 1.0101 1.0232 1.1322 1.1577 12.4427 1.2355 1.4374 1.4517 1.3553 1.3535 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0.882832 2.032795 3 0.421934e+01 0.625244 1.439678 4 0.361494e+01 0.558101 1.285076 5 0.279087e+01 0.445739 1.026352 6 0.228238e+01 0.358388 0.825219 7 0.221967e+01 0.346288 0.797357 8 0.187997e+01 0.274150 0.631254 9 0.169818e+01 0.229982 0.529554 10 0.157031e+01 0.195986 0.451275 11 0.143198e+01 0.155936 0.359056 12 0.136209e+01 0.134206 0.309021 13 0.125242e+01 0.097750 0.225079 14 0.122279e+01 0.087352 0.201135 15 0.118392e+01 0.073323 0.168832 16 0.112515e+01 0.051209 0.117914 17 0.111872e+01 0.048723 0.112189 18 0.110688e+01 0.044102 0.101547 19 0.110250e+01 0.042378 0.097580 0.100000e+01 0.000000 0.000000 0.128212e+09 8.107928 18.669193 0.223094e+07 6.348487 14.617932 anol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0491 3.5036 2.7304 4.5641 -88.9928 -85.0792 -80.7999 -9.4609 -10.2614 -8.0622 -4.0355 -0.1219 4.1574 -9.4609 -10.2614 -8.0622 -24.2922 33.7698 18.9962 1.4149 11.2799 23.3910 -18.5791 6.0329 -0.0675 20.5508 -2766.5147 -680.4736 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1719.5655152 2.925E-9 1.379E-5 0.11934 0.1331605 -1719.4323547 -1719.4314105 -1719.4900963 0.2389959,7.7742215,-8.0132174,-1.6972993,-9.3573865,-0.3080111 C01 [X(C4H7Cl2O4P1)] 0.6980946 -0.0524991 -1.6535657 -0.7957923 0.0015216 0.2179589 -0.0131479 -0.0010669 0.0273613 0.339984 0.025575 -0.2929933 -0.1466558 -0.0089338 0.1313466 0.0069984 -0.0010476 0.1105625 0.0086768 0.1188383 -0.8605107 3.8842175 -0.2880359 0.0293453 0.2130453 3.3344216 -0.3466989 0.4904131 0.1543552 3.1842332 -1.1925933 0.4972124 0.2792897 0.4294255 -1.6819077 -0.30881 0.4078937 -0.5246363 -1.0161816 -0.8777566 -0.1561173 0.0644591 -0.390278 -1.832381 0.5073778 0.0544591 0.5273443 -1.1716975 -3.1705149 0.0376117 -0.5924733 -0.0406628 -0.562114 0.0642888 -0.0771828 -0.0575541 -0.7386291 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AuxInfo=1/0/N:8;9;10;11;1;2;4;5;6;7;3;12;13;14;15;16;17;18/rA:18nCl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-3.5391,-.0719,.3696;-1.8155,.1646,-2.0173;1.7376,-.0065,.8315;2.8401,-.6423,-.1119;2.0205,1.548,.7416;.3908,-.2768,-.0627;1.6209,-.4915,2.2244;2.882,-2.0739,-.3896;2.1107,2.2617,-.5287;-.8657,-.2379,.4828;-1.9299,-.0642,-.2978;1.9906,-2.3666,-.9466;2.9583,-2.6345,.5433;3.7727,-2.2277,-.9946;2.978,1.9101,-1.0883;2.2286,3.3103,-.2647;1.1944,2.1177,-1.1033;-.9548,-.38,1.5532; Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(C4H7Cl2O4P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.92016099999995 AuxInfo=1/0/N:8;9;10;11;1;2;4;5;6;7;3;12;13;14;15;16;17;18/rA:18nCl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-3.5391,-.0719,.3696;-1.8155,.1646,-2.0173;1.7376,-.0065,.8315;2.8401,-.6423,-.1119;2.0205,1.548,.7416;.3908,-.2768,-.0627;1.6209,-.4915,2.2244;2.882,-2.0739,-.3896;2.1107,2.2617,-.5287;-.8657,-.2379,.4828;-1.9299,-.0642,-.2978;1.9906,-2.3666,-.9466;2.9583,-2.6345,.5433;3.7727,-2.2277,-.9946;2.978,1.9101,-1.0883;2.2286,3.3103,-.2647;1.1944,2.1177,-1.1033;-.9548,-.38,1.5532; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction dichlorvos CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 319 A 308 A 308 500 319 56 56 980.4333619995 18 18 18 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 -0.0160938539 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.953604 0.000000 5.297347 4.557389 0.000000 6.422793 5.094777 1.584211 0.000000 5.802722 4.923429 1.582570 2.489481 0.000000 3.958948 2.980441 1.639084 2.476943 2.575349 0.000000 5.499356 5.498353 1.479547 2.639636 2.552986 2.605839 0.000000 6.768714 5.452252 2.659841 1.458909 3.890993 3.089117 3.305688 0.000000 6.178387 4.693458 2.670969 3.023057 1.459871 3.101408 3.924219 4.405865 0.000000 2.680959 2.704517 2.636777 3.774982 3.403908 1.370370 3.046497 4.263476 4.016213 0.000000 1.742144 1.738416 3.837884 4.808531 4.391448 2.342243 4.376366 5.215535 4.667870 1.331136 0.000000 6.129905 4.694648 2.965710 2.095618 4.263160 2.776299 3.702438 1.091107 4.648632 3.838311 4.592619 0.000000 6.986718 6.097622 2.911956 2.100515 4.290921 3.538123 3.034399 1.091016 5.083338 4.513370 5.586468 1.796646 0.000000 7.744123 6.164189 3.522733 2.040164 4.510001 4.013936 4.243423 1.087665 4.809751 5.258957 6.138886 1.788173 1.787098 0.000000 6.966086 5.185322 2.982883 2.736253 2.096782 3.539449 4.310845 4.045964 1.090404 4.675078 5.348828 4.391479 4.828660 4.214453 0.000000 6.716279 5.414995 3.527623 4.002536 2.040059 4.035523 4.584612 5.425154 1.087766 4.766937 5.355513 5.722641 6.043686 5.795353 1.788960 0.000000 5.419412 3.702660 2.924149 3.362803 2.100136 2.731640 4.250091 4.574541 1.091035 3.508367 3.894958 4.557049 5.329679 5.053821 1.795638 1.787513 0.000000 2.859136 3.712903 2.812389 4.152448 3.637059 2.105337 2.664102 4.622188 4.550826 1.083470 2.115804 4.344011 4.627644 5.679277 5.262032 5.201694 4.232565 0.000000 C4H7Cl2O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.92016099999995 AuxInfo=1/0/N:8;9;10;11;1;2;4;5;6;7;3;12;13;14;15;16;17;18/rA:18nCl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:3.5779,-.8848,-.4539;2.2829,1.3956,.905;-1.6993,-.437,-.3414;-2.6416,.0925,.8168;-1.9305,.5998,-1.5144;-.2279,-.0883,.2911;-1.8273,-1.8436,-.7819;-2.6664,-.533,2.1346;-1.7921,2.0416,-1.3322;.9203,-.6808,-.1656;2.1034,-.1166,.0664;-1.7007,-.3974,2.6241;-2.9093,-1.5926,2.0419;-3.4464,-.0155,2.6884;-2.5608,2.4022,-.6481;-1.9306,2.4737,-2.3209;-.7959,2.2758,-.9539;.8262,-1.6246,-.6894; 1.1405999 0.3711533 0.3574990 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= 308 RedAO= T EigKep= 1.48D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 319 319 319 319 319 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -1719.56551518473 -1719.56551518 1 1.715189148787e+03 -6.034207167770e+03 1.619030513758e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415368051 LenY= 1415265849 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. PT121.100S Wed Sep 4 18:31:16 2024 -101.58016 -101.58013 -77.21967 -19.19370 -19.17467 -19.17454 -19.11199 -10.29304 -10.26570 -10.23184 -10.23106 -9.49433 -9.49427 -7.25938 -7.25932 -7.24895 -7.24873 -7.24866 -7.24865 -6.69975 -4.86259 -4.86173 -4.86014 -1.13273 -1.07839 -1.05734 -0.99799 -0.92852 -0.85237 -0.77494 -0.73722 -0.71413 -0.63513 -0.57905 -0.55932 -0.53907 -0.51646 -0.49305 -0.48053 -0.47146 -0.46351 -0.45613 -0.44410 -0.43616 -0.40607 -0.39123 -0.37553 -0.36530 -0.35752 -0.35457 -0.34428 -0.33551 -0.33500 -0.32900 -0.32128 -0.25611 -0.02086 -0.01930 -0.00977 0.01389 0.01439 0.01892 0.02038 0.03808 0.04509 0.05218 0.05540 0.05910 0.06439 0.07748 0.07882 0.08101 0.08670 0.08971 0.09666 0.10217 0.10495 0.11116 0.11548 0.11838 0.12266 0.12670 0.13122 0.13760 0.14378 0.15658 0.15869 0.16364 0.16471 0.17470 0.18355 0.19107 0.19189 0.20589 0.21133 0.21967 0.22335 0.23057 0.23866 0.24539 0.25196 0.26322 0.27092 0.27978 0.28678 0.29605 0.29778 0.29958 0.30932 0.31665 0.32332 0.32969 0.33620 0.35272 0.36529 0.36906 0.37381 0.38652 0.40794 0.41942 0.42884 0.43411 0.44435 0.45301 0.46696 0.47144 0.47973 0.48126 0.48875 0.50474 0.51836 0.53329 0.54152 0.56208 0.56835 0.57907 0.60886 0.61700 0.64227 0.64487 0.66329 0.67209 0.67703 0.69571 0.70898 0.72764 0.74602 0.75366 0.76948 0.81672 0.82782 0.84811 0.85727 0.88750 0.90722 0.91501 0.91720 0.92248 0.93469 0.94393 0.96175 0.96871 0.98218 0.99410 1.01592 1.04189 1.04629 1.05181 1.07101 1.08309 1.11320 1.15102 1.15389 1.16264 1.18312 1.19170 1.20426 1.21286 1.22316 1.24123 1.25238 1.26111 1.28316 1.31759 1.37379 1.39581 1.44765 1.45031 1.47574 1.53187 1.53834 1.56003 1.56383 1.57041 1.58197 1.58853 1.62607 1.63613 1.65729 1.66725 1.67849 1.69722 1.70235 1.72634 1.75554 1.76252 1.78992 1.81792 1.84600 1.88372 1.91021 1.95944 1.98944 1.99910 2.00703 2.13111 2.13642 2.15722 2.16181 2.17724 2.23568 2.25678 2.27787 2.30148 2.36347 2.42358 2.43642 2.46607 2.48319 2.48872 2.49810 2.50487 2.50797 2.52381 2.55261 2.60945 2.63680 2.64664 2.65535 2.67182 2.75107 2.76515 2.79886 2.82553 2.84848 2.86131 2.86323 2.88206 2.94452 2.94900 2.98524 3.01390 3.04423 3.05924 3.06871 3.08141 3.08720 3.11628 3.12092 3.17306 3.26644 3.33747 3.43546 3.46556 3.58885 3.77796 3.78371 3.79021 3.80177 3.80991 3.95680 3.99819 4.03585 4.95336 4.98732 5.00713 5.01264 5.04677 5.05726 5.11267 5.15005 5.25312 5.43912 5.45696 5.56877 7.28634 9.73261 9.77722 13.93678 13.95377 14.11373 23.48397 23.89367 23.89779 24.13184 25.78430 25.85323 25.88027 25.97341 26.38990 26.46636 49.86439 49.86848 49.88391 49.93075 163.38275 215.71865 215.76855 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl P O O O O C C C C H H H H H H H 0.314044 0.399624 0.651063 -0.354350 -0.245003 -0.230172 -0.354724 -0.274105 -0.352200 -1.015980 0.058018 0.191791 0.197606 0.186838 0.196978 0.188755 0.196074 0.245743 0.00000 -1.0491 3.5036 2.7304 4.5641 -88.9928 -85.0792 -80.7999 -9.4609 -10.2614 -8.0622 -4.0355 -0.1219 4.1574 -9.4609 -10.2614 -8.0622 -24.2922 33.7698 18.9962 1.4149 11.2799 23.3910 -18.5791 6.0329 -0.0675 20.5508 -2766.5147 -680.4736 -557.3652 -40.3878 -84.7836 -55.9616 -28.4518 -48.5021 -19.8222 -571.5036 -517.8669 -196.2277 -28.1506 -2.0166 -7.2031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction dichlorvosCONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1719.5655152 RMSD=5.021e-09 Dipole=0.6980939,-0.0524988,-1.6535665 Quadrupole=0.2390013,7.7742187,-8.01322,-1.6972992,-9.3573833,-0.3080107 PG=C01 [X(C4H7Cl2O4P1)] 0 -3.5391293761 -0.0718678378 0.3695605347 0 -1.8155252758 0.1645925974 -2.0172894886 0 1.737633693 -0.0065217213 0.8314955542 0 2.8401409448 -0.6422828061 -0.1119085339 0 2.0204835411 1.5479692762 0.741597977 0 0.3908094293 -0.2767627661 -0.0627255655 0 1.6209389028 -0.4914699034 2.2244300396 0 2.8820072157 -2.0739070861 -0.389603259 0 2.1106598232 2.2616801962 -0.5287198052 0 -0.865714447 -0.2379347395 0.4827589338 0 -1.9298916901 -0.0641792487 -0.2977916892 0 1.9905905699 -2.3665746451 -0.9465924722 0 2.9583264156 -2.6345079807 0.5432516926 0 3.77271367 -2.2276669716 -0.9945953451 0 2.9779812939 1.9101143908 -1.0883044588 0 2.2286233453 3.310309469 -0.2647191089 0 1.1944404272 2.1176512567 -1.1033107029 0 -0.9548001811 -0.3800452848 1.5531681489 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(C4H7Cl2O4P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.92016099999995 AuxInfo=1/0/N:8;9;10;11;1;2;4;5;6;7;3;12;13;14;15;16;17;18/rA:18nCl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-3.5391,-.0719,.3696;-1.8155,.1646,-2.0173;1.7376,-.0065,.8315;2.8401,-.6423,-.1119;2.0205,1.548,.7416;.3908,-.2768,-.0627;1.6209,-.4915,2.2244;2.882,-2.0739,-.3896;2.1107,2.2617,-.5287;-.8657,-.2379,.4828;-1.9299,-.0642,-.2978;1.9906,-2.3666,-.9466;2.9583,-2.6345,.5433;3.7727,-2.2277,-.9946;2.978,1.9101,-1.0883;2.2286,3.3103,-.2647;1.1944,2.1177,-1.1033;-.9548,-.38,1.5532; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum dichlorvos CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 319 A 308 A 308 500 319 56 56 980.4333619995 18 18 18 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 -0.0160938539 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.953604 0.000000 5.297347 4.557389 0.000000 6.422793 5.094777 1.584211 0.000000 5.802722 4.923429 1.582570 2.489481 0.000000 3.958948 2.980441 1.639084 2.476943 2.575349 0.000000 5.499356 5.498353 1.479547 2.639636 2.552986 2.605839 0.000000 6.768714 5.452252 2.659841 1.458909 3.890993 3.089117 3.305688 0.000000 6.178387 4.693458 2.670969 3.023057 1.459871 3.101408 3.924219 4.405865 0.000000 2.680959 2.704517 2.636777 3.774982 3.403908 1.370370 3.046497 4.263476 4.016213 0.000000 1.742144 1.738416 3.837884 4.808531 4.391448 2.342243 4.376366 5.215535 4.667870 1.331136 0.000000 6.129905 4.694648 2.965710 2.095618 4.263160 2.776299 3.702438 1.091107 4.648632 3.838311 4.592619 0.000000 6.986718 6.097622 2.911956 2.100515 4.290921 3.538123 3.034399 1.091016 5.083338 4.513370 5.586468 1.796646 0.000000 7.744123 6.164189 3.522733 2.040164 4.510001 4.013936 4.243423 1.087665 4.809751 5.258957 6.138886 1.788173 1.787098 0.000000 6.966086 5.185322 2.982883 2.736253 2.096782 3.539449 4.310845 4.045964 1.090404 4.675078 5.348828 4.391479 4.828660 4.214453 0.000000 6.716279 5.414995 3.527623 4.002536 2.040059 4.035523 4.584612 5.425154 1.087766 4.766937 5.355513 5.722641 6.043686 5.795353 1.788960 0.000000 5.419412 3.702660 2.924149 3.362803 2.100136 2.731640 4.250091 4.574541 1.091035 3.508367 3.894958 4.557049 5.329679 5.053821 1.795638 1.787513 0.000000 2.859136 3.712903 2.812389 4.152448 3.637059 2.105337 2.664102 4.622188 4.550826 1.083470 2.115804 4.344011 4.627644 5.679277 5.262032 5.201694 4.232565 0.000000 C4H7Cl2O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.92016099999995 AuxInfo=1/0/N:8;9;10;11;1;2;4;5;6;7;3;12;13;14;15;16;17;18/rA:18nCl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:3.5779,-.8848,-.4539;2.2829,1.3956,.905;-1.6993,-.437,-.3414;-2.6416,.0925,.8168;-1.9305,.5998,-1.5144;-.2279,-.0883,.2911;-1.8273,-1.8436,-.7819;-2.6664,-.533,2.1346;-1.7921,2.0416,-1.3322;.9203,-.6808,-.1656;2.1034,-.1166,.0664;-1.7007,-.3974,2.6241;-2.9093,-1.5926,2.0419;-3.4464,-.0155,2.6884;-2.5608,2.4022,-.6481;-1.9306,2.4737,-2.3209;-.7959,2.2758,-.9539;.8262,-1.6246,-.6894; 1.1405999 0.3711533 0.3574990 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= 308 RedAO= T EigKep= 1.48D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 319 319 319 319 319 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -1719.56551518473 -1719.56551518 1 1.715189148787e+03 -6.034207167770e+03 1.619030513758e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415368051 LenY= 1415265849 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.3365 232.33 0.0000 0.000 56 58 0.68839 -1719.36940412 2 Singlet-A 5.6367 219.96 0.0011 0.000 56 59 0.64748 56 60 -0.17099 56 61 -0.12498 3 Singlet-A 6.1311 202.22 0.4717 0.000 56 57 0.68061 4 Singlet-A 6.3360 195.68 0.0049 0.000 56 59 0.18541 56 60 0.62963 56 61 0.15588 56 63 0.13470 5 Singlet-A 6.6425 186.65 0.0051 0.000 56 59 0.12429 56 60 -0.15768 56 61 0.63822 56 63 -0.19125 6 Singlet-A 6.8264 181.62 0.0014 0.000 56 59 -0.10541 56 61 0.20308 56 62 -0.26401 56 63 0.57554 56 64 -0.11255 56 65 -0.10887 7 Singlet-A 6.9198 179.17 0.0196 0.000 56 62 0.63654 56 63 0.26789 8 Singlet-A 7.2012 172.17 0.0005 0.000 53 57 0.11029 54 57 0.54259 55 57 -0.42593 9 Singlet-A 7.2534 170.93 0.0342 0.000 51 57 0.12616 52 58 -0.12672 53 58 0.14645 54 58 0.58010 55 58 -0.27969 10 Singlet-A 7.3059 169.70 0.0043 0.000 56 60 -0.11729 56 63 0.12882 56 64 0.61562 56 65 0.26764 PT3330.200S Wed Sep 4 18:38:16 2024 -101.58016 -101.58013 -77.21967 -19.19370 -19.17467 -19.17454 -19.11199 -10.29304 -10.26570 -10.23184 -10.23106 -9.49433 -9.49427 -7.25938 -7.25932 -7.24895 -7.24873 -7.24866 -7.24865 -6.69975 -4.86259 -4.86173 -4.86014 -1.13273 -1.07839 -1.05734 -0.99799 -0.92852 -0.85237 -0.77494 -0.73722 -0.71413 -0.63513 -0.57905 -0.55932 -0.53907 -0.51646 -0.49305 -0.48053 -0.47146 -0.46351 -0.45613 -0.44410 -0.43616 -0.40607 -0.39123 -0.37553 -0.36530 -0.35752 -0.35457 -0.34428 -0.33551 -0.33500 -0.32900 -0.32128 -0.25611 -0.02086 -0.01930 -0.00977 0.01389 0.01439 0.01892 0.02038 0.03808 0.04509 0.05218 0.05540 0.05910 0.06439 0.07748 0.07882 0.08101 0.08670 0.08971 0.09666 0.10217 0.10495 0.11116 0.11548 0.11838 0.12266 0.12670 0.13122 0.13760 0.14378 0.15658 0.15869 0.16364 0.16471 0.17470 0.18355 0.19107 0.19189 0.20589 0.21133 0.21967 0.22335 0.23057 0.23866 0.24539 0.25196 0.26322 0.27092 0.27978 0.28678 0.29605 0.29778 0.29958 0.30932 0.31665 0.32332 0.32969 0.33620 0.35272 0.36529 0.36906 0.37381 0.38652 0.40794 0.41942 0.42884 0.43411 0.44435 0.45301 0.46696 0.47144 0.47973 0.48126 0.48875 0.50474 0.51836 0.53329 0.54152 0.56208 0.56835 0.57907 0.60886 0.61700 0.64227 0.64487 0.66329 0.67209 0.67703 0.69571 0.70898 0.72764 0.74602 0.75366 0.76948 0.81672 0.82782 0.84811 0.85727 0.88750 0.90722 0.91501 0.91720 0.92248 0.93469 0.94393 0.96175 0.96871 0.98218 0.99410 1.01592 1.04189 1.04629 1.05181 1.07101 1.08309 1.11320 1.15102 1.15389 1.16264 1.18312 1.19170 1.20426 1.21286 1.22316 1.24123 1.25238 1.26111 1.28316 1.31759 1.37379 1.39581 1.44765 1.45031 1.47574 1.53187 1.53834 1.56003 1.56383 1.57041 1.58197 1.58853 1.62607 1.63613 1.65729 1.66725 1.67849 1.69722 1.70235 1.72634 1.75554 1.76252 1.78992 1.81792 1.84600 1.88372 1.91021 1.95944 1.98944 1.99910 2.00703 2.13111 2.13642 2.15722 2.16181 2.17724 2.23568 2.25678 2.27787 2.30148 2.36347 2.42358 2.43642 2.46607 2.48319 2.48872 2.49810 2.50487 2.50797 2.52381 2.55261 2.60945 2.63680 2.64664 2.65535 2.67182 2.75107 2.76515 2.79886 2.82553 2.84848 2.86131 2.86323 2.88206 2.94452 2.94900 2.98524 3.01390 3.04423 3.05924 3.06871 3.08141 3.08720 3.11628 3.12092 3.17306 3.26644 3.33747 3.43546 3.46556 3.58885 3.77796 3.78371 3.79021 3.80177 3.80991 3.95680 3.99819 4.03585 4.95336 4.98732 5.00713 5.01264 5.04677 5.05726 5.11267 5.15005 5.25312 5.43912 5.45696 5.56877 7.28634 9.73261 9.77722 13.93678 13.95377 14.11373 23.48397 23.89367 23.89779 24.13184 25.78430 25.85323 25.88027 25.97341 26.38990 26.46636 49.86439 49.86848 49.88391 49.93075 163.38275 215.71865 215.76855 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl P O O O O C C C C H H H H H H H 0.314044 0.399624 0.651063 -0.354350 -0.245003 -0.230172 -0.354724 -0.274105 -0.352200 -1.015980 0.058018 0.191791 0.197606 0.186838 0.196978 0.188755 0.196074 0.245743 0.00000 -1.0491 3.5036 2.7304 4.5641 -88.9928 -85.0792 -80.7999 -9.4609 -10.2614 -8.0622 -4.0355 -0.1219 4.1574 -9.4609 -10.2614 -8.0622 -24.2922 33.7698 18.9962 1.4149 11.2799 23.3910 -18.5791 6.0329 -0.0675 20.5508 -2766.5147 -680.4736 -557.3652 -40.3878 -84.7836 -55.9616 -28.4518 -48.5021 -19.8222 -571.5036 -517.8669 -196.2277 -28.1506 -2.0166 -7.2031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-04T00:00:00.000 0 Electronic spectrum dichlorvos CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1719.5655152 RMSD=5.081e-09 PG=C01 [X(C4H7Cl2O4P1)] 0 -3.5391293761 -0.0718678378 0.3695605347 0 -1.8155252758 0.1645925974 -2.0172894886 0 1.737633693 -0.0065217213 0.8314955542 0 2.8401409448 -0.6422828061 -0.1119085339 0 2.0204835411 1.5479692762 0.741597977 0 0.3908094293 -0.2767627661 -0.0627255655 0 1.6209389028 -0.4914699034 2.2244300396 0 2.8820072157 -2.0739070861 -0.389603259 0 2.1106598232 2.2616801962 -0.5287198052 0 -0.865714447 -0.2379347395 0.4827589338 0 -1.9298916901 -0.0641792487 -0.2977916892 0 1.9905905699 -2.3665746451 -0.9465924722 0 2.9583264156 -2.6345079807 0.5432516926 0 3.77271367 -2.2276669716 -0.9945953451 0 2.9779812939 1.9101143908 -1.0883044588 0 2.2286233453 3.310309469 -0.2647191089 0 1.1944404272 2.1176512567 -1.1033107029 0 -0.9548001811 -0.3800452848 1.5531681489 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(C4H7Cl2O4P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.92016099999995 AuxInfo=1/0/N:8;9;10;11;1;2;4;5;6;7;3;12;13;14;15;16;17;18/rA:18nCl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-3.5391,-.0719,.3696;-1.8155,.1646,-2.0173;1.7376,-.0065,.8315;2.8401,-.6423,-.1119;2.0205,1.548,.7416;.3908,-.2768,-.0627;1.6209,-.4915,2.2244;2.882,-2.0739,-.3896;2.1107,2.2617,-.5287;-.8657,-.2379,.4828;-1.9299,-.0642,-.2978;1.9906,-2.3666,-.9466;2.9583,-2.6345,.5433;3.7727,-2.2277,-.9946;2.978,1.9101,-1.0883;2.2286,3.3103,-.2647;1.1944,2.1177,-1.1033;-.9548,-.38,1.5532; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point dichlorvos CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 582 A 516 A 516 763 582 56 56 980.4333619995 18 18 18 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 -0.0160938539 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.953604 0.000000 5.297347 4.557389 0.000000 6.422793 5.094777 1.584211 0.000000 5.802722 4.923429 1.582570 2.489481 0.000000 3.958948 2.980441 1.639084 2.476943 2.575349 0.000000 5.499356 5.498353 1.479547 2.639636 2.552986 2.605839 0.000000 6.768714 5.452252 2.659841 1.458909 3.890993 3.089117 3.305688 0.000000 6.178387 4.693458 2.670969 3.023057 1.459871 3.101408 3.924219 4.405865 0.000000 2.680959 2.704517 2.636777 3.774982 3.403908 1.370370 3.046497 4.263476 4.016213 0.000000 1.742144 1.738416 3.837884 4.808531 4.391448 2.342243 4.376366 5.215535 4.667870 1.331136 0.000000 6.129905 4.694648 2.965710 2.095618 4.263160 2.776299 3.702438 1.091107 4.648632 3.838311 4.592619 0.000000 6.986718 6.097622 2.911956 2.100515 4.290921 3.538123 3.034399 1.091016 5.083338 4.513370 5.586468 1.796646 0.000000 7.744123 6.164189 3.522733 2.040164 4.510001 4.013936 4.243423 1.087665 4.809751 5.258957 6.138886 1.788173 1.787098 0.000000 6.966086 5.185322 2.982883 2.736253 2.096782 3.539449 4.310845 4.045964 1.090404 4.675078 5.348828 4.391479 4.828660 4.214453 0.000000 6.716279 5.414995 3.527623 4.002536 2.040059 4.035523 4.584612 5.425154 1.087766 4.766937 5.355513 5.722641 6.043686 5.795353 1.788960 0.000000 5.419412 3.702660 2.924149 3.362803 2.100136 2.731640 4.250091 4.574541 1.091035 3.508367 3.894958 4.557049 5.329679 5.053821 1.795638 1.787513 0.000000 2.859136 3.712903 2.812389 4.152448 3.637059 2.105337 2.664102 4.622188 4.550826 1.083470 2.115804 4.344011 4.627644 5.679277 5.262032 5.201694 4.232565 0.000000 C4H7Cl2O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.92016099999995 AuxInfo=1/0/N:8;9;10;11;1;2;4;5;6;7;3;12;13;14;15;16;17;18/rA:18nCl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:3.5779,-.8848,-.4539;2.2829,1.3956,.905;-1.6993,-.437,-.3414;-2.6416,.0925,.8168;-1.9305,.5998,-1.5144;-.2279,-.0883,.2911;-1.8273,-1.8436,-.7819;-2.6664,-.533,2.1346;-1.7921,2.0416,-1.3322;.9203,-.6808,-.1656;2.1034,-.1166,.0664;-1.7007,-.3974,2.6241;-2.9093,-1.5926,2.0419;-3.4464,-.0155,2.6884;-2.5608,2.4022,-.6481;-1.9306,2.4737,-2.3209;-.7959,2.2758,-.9539;.8262,-1.6246,-.6894; 1.1405999 0.3711533 0.3574990 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= 516 RedAO= T EigKep= 8.84D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 580 580 580 580 580 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -1719.56758436983 -1719.64857601524 -0.080991645408 -1719.64804574535 0.000530269889 -1719.65038743252 -0.002341687170 -1719.65047320823 -0.000085775712 -1719.65048054264 -0.000007334404 -1719.65048164105 -0.000001098416 -1719.65048168640 -0.000000045342 -1719.65048169254 -0.000000006146 -1719.65048169289 -0.000000000347 -1719.65048169299 -0.000000000097 -1719.65048169296 0.000000000027 -1719.65048169 12 1.714914702801e+03 -6.034666565387e+03 1.619679390852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414890195 LenY= 1414550889 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. PT3577.500S Wed Sep 4 18:45:47 2024 -101.57780 -101.57749 -77.19959 -19.19155 -19.17261 -19.17258 -19.10782 -10.28985 -10.26251 -10.22919 -10.22865 -9.49194 -9.49152 -7.25616 -7.25586 -7.24701 -7.24671 -7.24642 -7.24637 -6.67544 -4.83897 -4.83800 -4.83573 -1.12392 -1.07199 -1.05117 -0.98843 -0.92375 -0.84891 -0.76986 -0.73263 -0.71078 -0.62958 -0.57625 -0.55468 -0.53434 -0.51324 -0.48993 -0.47855 -0.46967 -0.46069 -0.45454 -0.44254 -0.43239 -0.40397 -0.38858 -0.37324 -0.36398 -0.35592 -0.35315 -0.34344 -0.33419 -0.33343 -0.32769 -0.32000 -0.25478 -0.02262 -0.02159 -0.00929 0.01161 0.01400 0.01835 0.01894 0.03729 0.04437 0.05061 0.05356 0.05777 0.06256 0.07657 0.07744 0.07984 0.08545 0.08791 0.09384 0.10031 0.10359 0.10813 0.11318 0.11569 0.11910 0.12278 0.12990 0.13527 0.14202 0.14868 0.15292 0.15817 0.16100 0.17021 0.17366 0.18214 0.18473 0.19422 0.20349 0.21049 0.21107 0.21996 0.22719 0.22861 0.23382 0.24326 0.24520 0.25076 0.26201 0.26451 0.27184 0.27456 0.28093 0.29091 0.29224 0.30150 0.30813 0.31049 0.31289 0.32415 0.32642 0.32898 0.33456 0.33828 0.34816 0.34935 0.35569 0.36375 0.37063 0.37210 0.38324 0.39139 0.39595 0.40448 0.41206 0.42272 0.42939 0.43140 0.44029 0.44390 0.45776 0.46298 0.47380 0.48148 0.48717 0.49313 0.50482 0.50933 0.51526 0.51759 0.52313 0.53803 0.55862 0.56961 0.57288 0.58067 0.59526 0.60393 0.61620 0.62802 0.63472 0.64257 0.65658 0.66856 0.67326 0.67628 0.69568 0.70497 0.70863 0.71135 0.71635 0.74042 0.74763 0.75862 0.76945 0.79332 0.80519 0.81042 0.81749 0.82809 0.83708 0.85316 0.86119 0.87112 0.87855 0.89652 0.90257 0.90740 0.92925 0.93402 0.94323 0.95742 0.96822 0.98510 0.99670 1.00577 1.01102 1.01966 1.03289 1.04136 1.04575 1.05897 1.07560 1.08113 1.09610 1.10104 1.10320 1.10802 1.12101 1.12522 1.13067 1.13333 1.13773 1.14812 1.15150 1.15702 1.16371 1.17222 1.18127 1.18503 1.19495 1.20708 1.20779 1.21106 1.22638 1.23309 1.24568 1.25229 1.25524 1.27348 1.28592 1.28937 1.29910 1.31672 1.32762 1.33048 1.33217 1.34647 1.34867 1.35951 1.36594 1.38069 1.39564 1.41063 1.43245 1.44318 1.45230 1.48755 1.49220 1.50606 1.51319 1.53054 1.56379 1.58282 1.58773 1.63593 1.68661 1.71582 1.73683 1.75563 1.77568 1.79840 1.81330 1.82022 1.85046 1.85682 1.87441 1.90649 1.92548 1.94169 1.95061 1.97365 1.98448 2.00456 2.01314 2.02237 2.03097 2.03302 2.04169 2.04921 2.05385 2.05848 2.06117 2.07825 2.08300 2.09423 2.11152 2.11990 2.14093 2.14754 2.15972 2.17486 2.21876 2.22820 2.24159 2.24841 2.26051 2.26631 2.30831 2.33138 2.34155 2.36325 2.37195 2.38631 2.41133 2.45120 2.47979 2.52048 2.55235 2.57358 2.64617 2.69238 2.70461 2.72694 2.76748 2.78253 2.79246 2.79667 2.80277 2.81988 2.85584 2.90200 2.92123 2.93022 2.93782 2.96643 2.98835 2.99378 3.00537 3.02746 3.03864 3.04112 3.05495 3.09946 3.11715 3.15032 3.25524 3.28438 3.29850 3.30378 3.32154 3.32810 3.34854 3.35349 3.35591 3.43366 3.45869 3.47229 3.49465 3.50888 3.51780 3.52997 3.53868 3.55512 3.56328 3.56964 3.58833 3.59063 3.61693 3.63255 3.64395 3.66789 3.69700 3.70423 3.70651 3.74948 3.77205 3.78654 3.79284 3.82723 3.84407 3.86669 3.93268 3.95902 4.03619 4.15509 4.15648 4.17714 4.23866 4.25534 4.26143 4.27183 4.28135 4.32270 4.34202 4.36566 4.38998 4.41269 4.41986 4.42166 4.43273 4.46569 4.48303 4.51106 4.52094 4.59555 4.70649 4.72129 4.77032 4.88369 5.00224 5.02756 5.03584 5.04177 5.05822 5.08019 5.08938 5.12137 5.13356 5.14064 5.15064 5.15468 5.16564 5.18198 5.19446 5.22188 5.23966 5.24096 5.24806 5.25648 5.26727 5.28895 5.30384 5.32246 5.34419 5.37355 5.38828 5.41580 5.42346 5.46490 5.47823 5.51022 5.51939 5.56270 5.60430 5.63229 5.66550 5.70020 5.73226 5.74924 5.75877 5.78521 5.80880 5.81253 5.82577 5.86229 5.87870 5.91470 5.95932 5.99295 6.14469 6.26953 6.31984 6.38397 6.45200 6.49658 6.70255 7.09633 7.13304 7.19399 7.26929 7.27139 7.28836 7.33097 7.34004 7.43017 7.55546 7.76731 7.86534 7.90433 7.91331 7.92726 7.93479 8.09423 8.10802 8.16974 8.22045 8.46304 9.99332 10.01329 14.14637 14.17695 14.20044 14.33735 14.35349 14.36751 14.37440 14.38762 14.39585 14.41560 14.43359 14.45328 14.47039 14.49885 14.51070 14.52050 14.65253 14.78610 14.83757 14.87415 14.88309 14.95303 15.14714 23.97967 24.24911 24.25508 25.67418 25.85069 26.00073 26.44731 26.52708 27.63072 28.15979 50.11997 50.13183 50.13928 50.16165 164.58955 215.99963 216.01805 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl P O O O O C C C C H H H H H H H -0.240857 -0.219721 0.955819 -0.525183 -0.514404 -0.442537 -0.520530 -0.092527 -0.144360 0.535203 -0.088973 0.184506 0.182082 0.166539 0.184417 0.166607 0.199232 0.214688 -0.00000 -1.1638 3.5910 2.6364 4.6044 -88.1603 -84.7259 -80.1033 -9.4881 -9.8064 -7.8437 -3.8305 -0.3961 4.2265 -9.4881 -9.8064 -7.8437 -26.7439 32.3137 17.1804 1.1279 12.0728 22.6042 -18.9482 6.1978 -0.2043 19.8438 -2749.3270 -679.8289 -555.8901 -40.7158 -81.7911 -53.1214 -26.9512 -44.0114 -19.0163 -569.8047 -515.3791 -196.3083 -27.2880 -1.3208 -7.5763 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-04T00:00:00.000 0 Single Point dichlorvos CONF6octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1719.6504817 RMSD=2.514e-09 Dipole=0.7445523,-0.0032737,-1.6514084 Quadrupole=0.3376221,7.5682745,-7.9058966,-1.4523704,-9.1593239,-0.0984463 PG=C01 [X(C4H7Cl2O4P1)] 0 -3.5391293761 -0.0718678378 0.3695605347 0 -1.8155252758 0.1645925974 -2.0172894886 0 1.737633693 -0.0065217213 0.8314955542 0 2.8401409448 -0.6422828061 -0.1119085339 0 2.0204835411 1.5479692762 0.741597977 0 0.3908094293 -0.2767627661 -0.0627255655 0 1.6209389028 -0.4914699034 2.2244300396 0 2.8820072157 -2.0739070861 -0.389603259 0 2.1106598232 2.2616801962 -0.5287198052 0 -0.865714447 -0.2379347395 0.4827589338 0 -1.9298916901 -0.0641792487 -0.2977916892 0 1.9905905699 -2.3665746451 -0.9465924722 0 2.9583264156 -2.6345079807 0.5432516926 0 3.77271367 -2.2276669716 -0.9945953451 0 2.9779812939 1.9101143908 -1.0883044588 0 2.2286233453 3.310309469 -0.2647191089 0 1.1944404272 2.1176512567 -1.1033107029 0 -0.9548001811 -0.3800452848 1.5531681489