Gaussian 16 GINC-GUADALIX ALCAMI Optimization dichlorvos CONF9 octanol EM64L-G16RevC.01 19-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:-3.609,-.0049,.5529;-2.0963,-.4438,-1.8932;1.6442,.1284,.5473;2.677,-.651,-.3611;1.7669,1.6154,.0228;.2349,-.3048,-.1274;1.717,-.0942,2.003;3.0161,-2.0231,-.1073;2.8404,2.4657,.4569;-.9542,-.1212,.4978;-2.0792,-.1735,-.2027;3.1846,-2.2055,.9536;3.9348,-2.2237,-.6526;2.2293,-2.6828,-.472;3.7843,2.1525,.0112;2.9311,2.4696,1.5428;2.599,3.4689,.116;-.9634,.0428,1.5692; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488874/Gau-3239384.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488874/" 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 CONF9 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 1.7146 1.712 1.5809 1.5815 1.6214 1.4744 1.4361 1.4366 1.3559 1.0895 1.0869 1.0896 1.0898 1.0897 1.0866 1.3263 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 10 102.8442 101.3587 117.4269 100.4089 117.7462 114.4185 121.5884 120.9499 122.2908 111.6273 106.693 110.412 109.0786 109.648 109.3097 110.7001 111.4343 106.5985 109.6624 109.2334 109.1356 119.6727 118.9245 121.3872 116.2156 121.3445 122.4274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 171.8945 -84.5249 40.8766 -80.5672 175.1169 50.2582 164.6878 -89.8004 37.3023 -44.0666 -163.1436 78.1744 71.9032 -50.4252 -169.4048 163.1839 -18.2318 177.7248 -0.9435 -0.8236 -179.4919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 500 319 977.5867114032 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= 1.58D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Berny optimization. local minimum Step number 27 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00133 0.00175 0.00302 0.01715 0.02874 0.02987 0.03098 0.05207 0.09862 0.10241 0.10607 0.10736 0.10769 0.12868 0.12960 0.13956 0.15835 0.15879 0.15905 0.16003 0.16032 0.16890 0.17329 0.21025 0.21340 0.23132 0.24618 0.24799 0.25098 0.26305 0.30863 0.33732 0.34834 0.34847 0.34899 0.35144 0.35212 0.35511 0.35658 0.37593 0.40073 0.45059 0.50480 0.53686 0.55568 0.67668 0.82406 -8.66335024e-10 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 3.29252 3.28272 2.99792 2.99633 3.07717 2.80327 2.75781 2.75879 2.59301 2.06112 2.05563 2.06277 2.06225 2.06153 2.05545 2.51475 2.04740 1.80639 1.77546 2.04136 1.76488 2.04780 1.98742 2.11157 2.11178 2.12800 1.91998 1.84177 1.91826 1.92634 1.93310 1.92239 1.91780 1.92138 1.84049 1.93419 1.92325 1.92463 2.09785 2.05394 2.13100 2.02670 2.10734 2.14911 3.05570 -1.40153 0.77490 -1.38985 3.05932 0.88710 2.80513 -1.61956 0.59305 -1.05489 -3.13278 1.07808 1.13145 -1.00350 -3.07935 2.83133 -0.33978 3.10502 -0.02654 -0.00572 -3.13728 -0.00001 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00007 0.00007 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00003 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00007 0.00006 0.00007 -0.00002 -0.00002 -0.00003 -0.00027 -0.00030 -0.00028 0.00027 0.00027 0.00027 -0.00025 -0.00025 -0.00025 0.00028 0.00029 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00008 0.00007 0.00008 -0.00005 -0.00005 -0.00005 -0.00026 -0.00029 -0.00027 0.00030 0.00030 0.00030 -0.00026 -0.00026 -0.00026 0.00035 0.00037 0.00003 0.00003 0.00001 0.00000 3.29253 3.28271 2.99794 2.99634 3.07718 2.80326 2.75781 2.75881 2.59301 2.06112 2.05563 2.06277 2.06225 2.06152 2.05545 2.51474 2.04740 1.80636 1.77547 2.04136 1.76487 2.04781 1.98742 2.11154 2.11175 2.12798 1.91999 1.84177 1.91825 1.92633 1.93310 1.92239 1.91781 1.92137 1.84048 1.93419 1.92325 1.92463 2.09785 2.05395 2.13100 2.02669 2.10734 2.14912 3.05578 -1.40146 0.77498 -1.38990 3.05927 0.88704 2.80487 -1.61984 0.59278 -1.05459 -3.13248 1.07839 1.13119 -1.00376 -3.07961 2.83167 -0.33941 3.10505 -0.02652 -0.00571 -3.13728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001075 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.262061e-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 1.7423 1.7371 1.5864 1.5856 1.6284 1.4834 1.4594 1.4599 1.3722 1.0907 1.0878 1.0916 1.0913 1.0909 1.0877 1.3307 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 103.4984 101.7261 116.9611 101.1199 117.33 113.8709 120.9839 120.9959 121.9254 110.0069 105.5257 109.9084 110.3709 110.7585 110.1448 109.8821 110.0868 105.4521 110.8208 110.1942 110.273 120.1978 117.6822 122.0975 116.1212 120.7415 123.135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 175.0787 -80.3019 44.3984 -79.6325 175.2861 50.8269 160.7219 -92.7938 33.9795 -60.4409 -179.4948 61.7697 64.8275 -57.4963 -176.4338 162.223 -19.4681 177.9044 -1.5208 -0.3278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0147898741 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:-3.609,-.0049,.5529;-2.0963,-.4438,-1.8932;1.6442,.1284,.5473;2.677,-.651,-.3611;1.7669,1.6154,.0228;.2349,-.3048,-.1274;1.717,-.0942,2.003;3.0161,-2.0231,-.1073;2.8404,2.4657,.4569;-.9542,-.1212,.4978;-2.0792,-.1735,-.2027;3.1846,-2.2055,.9536;3.9348,-2.2237,-.6526;2.2293,-2.6828,-.472;3.7843,2.1525,.0111;2.9311,2.4696,1.5428;2.599,3.4689,.116;-.9634,.0428,1.5692; 0.000000 2.909326 0.000000 5.254934 4.502814 0.000000 6.384851 5.017442 1.580883 0.000000 5.639773 4.778733 1.581540 2.472260 0.000000 3.915193 2.927834 1.621432 2.477482 2.461082 0.000000 5.520639 5.462990 1.474411 2.611581 2.616555 2.603750 0.000000 6.957122 5.641003 2.634354 1.436058 3.849216 3.269234 3.140347 0.000000 6.907083 6.193494 2.627152 3.226386 1.436572 3.847822 3.194628 4.527589 0.000000 2.657926 2.669292 2.610871 3.768771 3.262831 1.355944 3.066265 4.443734 4.592706 0.000000 1.714579 1.712012 3.810188 4.782686 4.247768 2.319077 4.391220 5.421488 5.621615 1.326274 0.000000 7.152400 6.252701 2.825825 2.098269 4.180419 3.671751 2.777211 1.089546 4.710205 4.656389 5.759691 0.000000 7.955146 6.409446 3.495503 2.034787 4.460293 4.200744 4.062626 1.086919 4.941559 5.444746 6.369695 1.772761 0.000000 6.504411 5.073830 3.047025 2.083522 4.351242 3.122636 3.617880 1.089637 5.267225 4.199603 4.993212 1.781235 1.775379 0.000000 7.720665 6.704399 2.994019 3.037115 2.087666 4.319204 3.645364 4.247341 1.089849 5.278253 6.311587 4.498916 4.428763 5.102106 0.000000 7.062330 6.750523 2.851025 3.664363 2.096521 4.213867 2.873852 4.786964 1.089728 4.785449 5.927571 4.718980 5.277696 5.576714 1.781714 0.000000 7.127231 6.433673 3.500890 4.148109 2.033804 4.459708 4.127250 5.512351 1.086631 5.065569 5.937485 5.765724 5.897459 6.190766 1.774478 1.773303 0.000000 2.834478 3.675354 2.802013 4.178467 3.509818 2.105998 2.718777 4.787012 4.645031 1.083940 2.105086 4.758192 5.836531 4.667865 5.423895 4.588825 5.151713 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:-3.6091,-.7736,-.7388;-2.4962,1.0573,1.2293;1.5849,-.1475,-.2434;2.4148,1.1218,.2031;1.7481,-1.1256,.9886;.0649,.3665,-.0101;1.845,-.6899,-1.5896;2.6781,2.205,-.7022;2.9353,-1.9181,1.1506;-1.006,-.2746,-.5401;-2.2193,-.0311,-.0629;2.98,1.843,-1.6845;3.4919,2.7818,-.2706;1.7985,2.8406,-.8004;3.7793,-1.2928,1.4409;3.1786,-2.4619,.2381;2.7273,-2.63,1.9448;-.8508,-.961,-1.3645; 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0.000000 2.952707 0.000000 5.287780 4.561013 0.000000 6.435254 5.124013 1.586430 0.000000 5.721078 4.830051 1.585591 2.491015 0.000000 3.959249 2.982808 1.628369 2.493667 2.482258 0.000000 5.499800 5.505799 1.483426 2.617491 2.621913 2.609059 0.000000 6.929002 5.705520 2.651455 1.459368 3.888247 3.249155 3.164077 0.000000 7.006139 6.265882 2.651322 3.253083 1.459891 3.890341 3.214100 4.595631 0.000000 2.678988 2.704768 2.626324 3.787798 3.320846 1.372164 3.050290 4.401278 4.669558 0.000000 1.742328 1.737141 3.832169 4.826045 4.302083 2.343212 4.380712 5.400699 5.696304 1.330749 0.000000 7.295755 6.462195 2.922881 2.099651 4.242581 3.794830 2.907606 1.090696 4.743276 4.778049 5.904560 0.000000 7.834830 6.312215 3.519917 2.040319 4.512315 4.098208 4.160757 1.087794 5.084858 5.333920 6.242052 1.788551 0.000000 6.302289 5.080020 2.931417 2.099089 4.301282 2.970435 3.445379 1.091572 5.256359 3.976421 4.824856 1.795856 1.786812 0.000000 7.793942 6.793663 2.953570 3.003476 2.099010 4.322831 3.573379 4.252334 1.091298 5.310425 6.366224 4.396181 4.543629 5.074783 0.000000 7.079979 6.777896 2.903242 3.749908 2.101265 4.249436 2.928732 4.931066 1.090912 4.821302 5.944946 4.850217 5.541371 5.588968 1.796481 0.000000 7.282301 6.476932 3.518004 4.130781 2.039734 4.494065 4.177630 5.537582 1.087697 5.173681 6.035214 5.777394 5.963894 6.149963 1.787045 1.787586 0.000000 2.856505 3.712862 2.796285 4.156092 3.574076 2.106649 2.664877 4.694179 4.728246 1.083437 2.115879 4.828699 5.718927 4.355652 5.434053 4.629724 5.302909 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:-3.6192,-.7442,-.8222;-2.5399,.9603,1.3339;1.6005,-.1377,-.2327;2.4525,1.1311,.1929;1.7959,-1.1388,.9813;.0797,.3816,.0301;1.8251,-.6713,-1.5984;2.6237,2.2603,-.7156;3.0091,-1.9411,1.1064;-1.0049,-.2252,-.5514;-2.2262,-.0244,-.0624;3.1199,1.9319,-1.6297;3.2482,2.9724,-.1806;1.6533,2.7064,-.941;3.87,-1.2897,1.266;3.1467,-2.554,.2145;2.85,-2.5732,1.9772;-.8289,-.8398,-1.4261; 1.1865615 0.3463007 0.3301522 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= 1.61D-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 1.36366299e+00 2.28397890e-01 2.90537001e-01 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 -0.012384129 0.001778444 0.006915796 -0.000560411 -0.002027472 -0.014340789 -0.001419388 0.001439336 -0.008409194 0.001854989 0.005533663 -0.001316511 -0.005811798 -0.000610927 -0.001491422 0.008091375 -0.003018397 -0.003218510 0.000697163 -0.001273604 0.008777827 0.003920483 -0.012370559 0.001012888 0.008935120 0.008499111 0.002996058 -0.006399545 0.001878354 0.008102192 0.004734007 -0.000453107 0.002364666 -0.000100777 0.001652995 0.001868530 0.000985517 0.000984890 -0.001367833 -0.002311404 0.000243596 -0.000987599 0.000749042 -0.001851172 -0.001454010 -0.001350952 -0.001017535 0.001774143 -0.001421479 0.000786241 -0.001088856 0.001792188 -0.000173860 -0.000137374 0.014340789 0.004772489 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1719.56383216853 -1719.56383273450 -0.000000565974 -1719.56383273680 -0.000000002299 -1719.56383274024 -0.000000003439 -1719.56383274038 -0.000000000139 -1719.56383274042 -0.000000000041 -1719.56383274038 0.000000000036 -1719.56383274 7 1.715185755421e+03 -6.013429676831e+03 1.608884049627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549537651 LenY= 7549435449 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) PT9333.400S 2024-09-19T16:28:37.000 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 0.299996 0.387136 0.653266 -0.294842 -0.264413 -0.161519 -0.422629 -0.299965 -0.301618 -1.018362 0.059273 0.190975 0.183068 0.186989 0.188534 0.190782 0.185707 0.237622 -0.00000 -101.57987 -101.57932 -77.21958 -19.19509 -19.17328 -19.17319 -19.11140 -10.29301 -10.26589 -10.23115 -10.23068 -9.49398 -9.49351 -7.25909 -7.25852 -7.24844 -7.24837 -7.24813 -7.24782 -6.69968 -4.86239 -4.86153 -4.86029 -1.13310 -1.07851 -1.05679 -0.99553 -0.92843 -0.85189 -0.77873 -0.73606 -0.71072 -0.63145 -0.57996 -0.55921 -0.53799 -0.51584 -0.49027 -0.47889 -0.47133 -0.46178 -0.45824 -0.44484 -0.44075 -0.40105 -0.39416 -0.37821 -0.36750 -0.35645 -0.34963 -0.34378 -0.34310 -0.32989 -0.32438 -0.31794 -0.25646 -0.02089 -0.01846 -0.00986 0.01204 0.01761 0.01969 0.02738 0.02953 0.04348 0.05244 0.05400 0.06378 0.06714 0.07200 0.07858 0.08162 0.08663 0.09043 0.09779 0.10233 0.11042 0.11531 0.11632 0.11911 0.12315 0.12802 0.12934 0.13974 0.14603 0.15137 0.15257 0.16176 0.16841 0.17195 0.17896 0.18729 0.19249 0.19821 0.20942 0.21351 0.22487 0.23104 0.23834 0.24789 0.25157 0.26446 0.27221 0.27943 0.28690 0.29269 0.30166 0.30661 0.31225 0.31480 0.31956 0.32454 0.34325 0.35474 0.36353 0.36962 0.37266 0.40858 0.41570 0.42367 0.43246 0.44057 0.44405 0.45220 0.45864 0.46840 0.48011 0.48268 0.49374 0.51370 0.52288 0.52781 0.53763 0.53989 0.55952 0.58507 0.61557 0.61955 0.63614 0.64189 0.65331 0.66127 0.68223 0.69101 0.71775 0.72578 0.74039 0.75190 0.76873 0.81675 0.82340 0.84927 0.85517 0.88757 0.90351 0.91859 0.92168 0.92247 0.93385 0.95380 0.97290 0.98199 0.99940 1.00505 1.01499 1.03056 1.04550 1.05421 1.05566 1.06576 1.08254 1.13942 1.14757 1.15655 1.17479 1.18474 1.19655 1.20159 1.22964 1.23941 1.24322 1.25164 1.30290 1.34457 1.37548 1.40248 1.43973 1.44260 1.47452 1.53558 1.54138 1.55624 1.56446 1.56768 1.58991 1.60361 1.62842 1.63122 1.64369 1.65897 1.67324 1.68042 1.69462 1.71366 1.72803 1.77610 1.79460 1.80143 1.85362 1.87311 1.91014 1.94703 1.97763 1.99374 2.01285 2.12051 2.12965 2.15598 2.16721 2.17311 2.23560 2.25381 2.27414 2.29798 2.36163 2.42058 2.42726 2.46933 2.47209 2.48285 2.49809 2.50170 2.50837 2.53056 2.54295 2.61065 2.62561 2.64037 2.65164 2.66290 2.74978 2.75257 2.81312 2.81861 2.85203 2.86217 2.86338 2.87362 2.96509 2.96630 2.98918 3.00624 3.01092 3.04169 3.06991 3.07970 3.10238 3.11779 3.12652 3.18075 3.27207 3.33408 3.43718 3.46480 3.58999 3.77668 3.78057 3.78912 3.79889 3.80732 3.97608 3.98683 4.02344 4.97563 4.98036 4.99530 5.01188 5.02177 5.05799 5.12759 5.13162 5.26206 5.41312 5.47112 5.56269 7.28647 9.72943 9.77524 13.95469 13.95748 14.09182 23.48234 23.89691 23.90042 24.13307 25.78267 25.84172 25.87825 25.96690 26.38480 26.46271 49.86335 49.87030 49.87737 49.92713 163.37993 215.71459 215.76577 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 0.289998 0.396101 0.680856 -0.304937 -0.261144 -0.182760 -0.451092 -0.302270 -0.298843 -1.067370 0.109149 0.195327 0.186428 0.192041 0.191913 0.194408 0.189295 0.242900 -0.00000 1.39544556e+00 2.95468218e-01 2.80115173e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5469 0.7510 0.7120 3.6948 -78.0076 -74.9431 -89.9028 2.0419 6.5366 -6.8976 2.9436 6.0081 -8.9516 2.0419 6.5366 -6.8976 68.2713 9.2406 16.4937 36.1138 -3.8935 12.9003 -5.6737 4.1472 2.5222 -24.0419 -2958.2705 -644.7402 -524.9851 -0.6813 57.8428 15.3236 -23.5660 25.2029 -9.8056 -532.0218 -597.5322 -188.1599 -45.1080 9.0434 1.7245 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1719.5638327 1.693E-9 4.845E-6 3.2675323,6.2472582,-9.5147904,0.511608,-3.4696891,2.0785227 C01 [X(C4H7Cl2O4P1)] 1.4416991 0.0187491 -0.184896 0.000006105 -0.000007348 -0.000015889 0.000004812 -0.000001988 0.000001828 -0.000000241 0.000000055 -0.000003972 0.000001676 0.000008710 0.000007173 -0.000002518 -0.000007115 0.000001145 0.000002146 0.000002344 -0.000002313 -0.000003261 0.000000573 0.000000465 0.000001457 -0.000000274 0.000001187 -0.000002331 0.000004446 0.000007937 -0.000001031 -0.000005329 -0.000005126 -0.000002846 -0.000005695 -0.000010593 0.000001129 0.000002211 0.000001572 0.000005154 0.000004401 0.000004853 0.000006090 0.000002119 -0.000000341 -0.000004055 0.000004340 0.000007375 -0.000006049 0.000000669 0.000003834 -0.000003961 0.000001113 0.000006259 -0.000002276 -0.000003232 -0.000005392 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:-3.623,-.106,.5846;-2.1319,-.3655,-1.9507;1.658,.1572,.5326;2.7241,-.6326,-.3371;1.7921,1.6503,.0161;.2594,-.2934,-.1691;1.6916,-.0617,1.9994;2.9944,-2.0458,-.0929;2.8747,2.5123,.4811;-.9471,-.1707,.473;-2.0816,-.2059,-.2216;3.362,-2.185,.9245;3.7599,-2.3246,-.8137;2.0888,-2.6318,-.2606;3.8347,2.1158,.1462;2.8474,2.5946,1.5686;2.6893,3.4821,.0249;-.9354,-.0746,1.5521; Gaussian 16 GINC-GUADALIX ALCAMI Optimization dichlorvos CONF9 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:-3.623,-.106,.5846;-2.1319,-.3655,-1.9507;1.658,.1572,.5326;2.7241,-.6326,-.3371;1.7921,1.6503,.0161;.2594,-.2934,-.1691;1.6916,-.0617,1.9994;2.9944,-2.0458,-.0929;2.8747,2.5123,.4811;-.9471,-.1707,.473;-2.0816,-.2059,-.2216;3.362,-2.185,.9245;3.7599,-2.3246,-.8137;2.0888,-2.6318,-.2606;3.8347,2.1158,.1462;2.8474,2.5946,1.5686;2.6893,3.4821,.0249;-.9355,-.0746,1.5521; Optimization dichlorvos CONF9 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 1.7423 1.7371 1.5864 1.5856 1.6284 1.4834 1.4594 1.4599 1.3722 1.0907 1.0878 1.0916 1.0913 1.0909 1.0877 1.3307 1.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 103.4984 101.7261 116.9611 101.1199 117.33 113.8709 120.9839 120.9959 121.9254 110.0069 105.5257 109.9084 110.3709 110.7585 110.1448 109.8821 110.0868 105.4521 110.8208 110.1942 110.273 120.1978 117.6822 122.0975 116.1212 120.7415 123.135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 175.0787 -80.3019 44.3984 -79.6325 175.2861 50.8269 160.7219 -92.7938 33.9795 -60.4409 -179.4948 61.7697 64.8275 -57.4963 -176.4338 162.223 -19.4681 177.9044 -1.5208 -0.3278 -179.7529 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00107 0.00142 0.00244 0.00311 0.00472 0.02372 0.03669 0.05358 0.08331 0.08342 0.08351 0.08356 0.10458 0.10976 0.11786 0.11913 0.12215 0.13372 0.13493 0.14245 0.14626 0.14900 0.17785 0.18502 0.18767 0.18823 0.18956 0.19136 0.19839 0.21884 0.26972 0.27463 0.30741 0.31648 0.32634 0.33895 0.33899 0.34394 0.34420 0.35435 0.35482 0.36132 0.38264 0.41131 0.41777 0.60604 0.62964 Angle between quadratic step and forces= 73.29 degrees. 1 2 0.00097110 0.00000048 0.00000033 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 3.29252 3.28272 2.99792 2.99633 3.07717 2.80327 2.75781 2.75879 2.59301 2.06112 2.05563 2.06277 2.06225 2.06153 2.05545 2.51475 2.04740 1.80639 1.77546 2.04136 1.76488 2.04780 1.98742 2.11157 2.11178 2.12800 1.91998 1.84177 1.91826 1.92634 1.93310 1.92239 1.91780 1.92138 1.84049 1.93419 1.92325 1.92463 2.09785 2.05394 2.13100 2.02670 2.10734 2.14911 3.05570 -1.40153 0.77490 -1.38985 3.05932 0.88710 2.80513 -1.61956 0.59305 -1.05489 -3.13278 1.07808 1.13145 -1.00350 -3.07935 2.83133 -0.33978 3.10502 -0.02654 -0.00572 -3.13728 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00004 0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00068 0.00070 0.00071 -0.00008 -0.00011 -0.00010 -0.00057 -0.00060 -0.00061 0.00047 0.00047 0.00047 0.00044 0.00045 0.00044 0.00114 0.00122 0.00011 0.00009 0.00003 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00004 0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00068 0.00070 0.00071 -0.00008 -0.00011 -0.00010 -0.00057 -0.00060 -0.00061 0.00047 0.00047 0.00047 0.00044 0.00045 0.00044 0.00114 0.00122 0.00011 0.00009 0.00003 0.00001 3.29249 3.28269 2.99791 2.99631 3.07716 2.80327 2.75781 2.75881 2.59300 2.06112 2.05563 2.06277 2.06225 2.06152 2.05545 2.51475 2.04739 1.80635 1.77549 2.04137 1.76489 2.04779 1.98740 2.11158 2.11179 2.12801 1.92000 1.84178 1.91824 1.92633 1.93311 1.92240 1.91778 1.92139 1.84049 1.93419 1.92326 1.92463 2.09784 2.05394 2.13101 2.02669 2.10735 2.14911 3.05638 -1.40084 0.77561 -1.38993 3.05921 0.88700 2.80455 -1.62015 0.59245 -1.05442 -3.13230 1.07856 1.13190 -1.00305 -3.07891 2.83246 -0.33857 3.10513 -0.02645 -0.00569 -3.13727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.003728 0.000971 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.558717e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 319 A 308 A 308 500 319 56 56 969.8061645356 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 -0.0148848846 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.952707 0.000000 5.287780 4.561013 0.000000 6.435254 5.124013 1.586430 0.000000 5.721078 4.830051 1.585591 2.491015 0.000000 3.959249 2.982808 1.628369 2.493667 2.482258 0.000000 5.499800 5.505799 1.483426 2.617491 2.621913 2.609059 0.000000 6.929002 5.705520 2.651455 1.459368 3.888247 3.249155 3.164077 0.000000 7.006139 6.265882 2.651322 3.253083 1.459891 3.890341 3.214100 4.595631 0.000000 2.678988 2.704768 2.626324 3.787798 3.320846 1.372164 3.050290 4.401278 4.669558 0.000000 1.742328 1.737141 3.832169 4.826045 4.302083 2.343212 4.380712 5.400699 5.696304 1.330749 0.000000 7.295755 6.462195 2.922881 2.099651 4.242581 3.794830 2.907606 1.090696 4.743276 4.778049 5.904560 0.000000 7.834830 6.312215 3.519917 2.040319 4.512315 4.098208 4.160757 1.087794 5.084858 5.333920 6.242052 1.788551 0.000000 6.302289 5.080020 2.931417 2.099089 4.301282 2.970435 3.445379 1.091572 5.256359 3.976421 4.824856 1.795856 1.786812 0.000000 7.793942 6.793663 2.953570 3.003476 2.099010 4.322831 3.573379 4.252334 1.091298 5.310425 6.366224 4.396181 4.543629 5.074783 0.000000 7.079979 6.777896 2.903242 3.749908 2.101265 4.249436 2.928732 4.931066 1.090912 4.821302 5.944946 4.850217 5.541371 5.588968 1.796481 0.000000 7.282301 6.476932 3.518004 4.130781 2.039734 4.494065 4.177630 5.537582 1.087697 5.173681 6.035214 5.777394 5.963894 6.149963 1.787045 1.787586 0.000000 2.856505 3.712862 2.796285 4.156092 3.574076 2.106649 2.664877 4.694179 4.728246 1.083437 2.115879 4.828699 5.718927 4.355652 5.434053 4.629724 5.302909 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:-3.6192,-.7442,-.8222;-2.5399,.9603,1.3339;1.6005,-.1377,-.2327;2.4525,1.1311,.1929;1.7959,-1.1388,.9813;.0797,.3816,.0301;1.8251,-.6713,-1.5984;2.6237,2.2603,-.7156;3.0091,-1.9411,1.1064;-1.0049,-.2252,-.5514;-2.2262,-.0244,-.0624;3.1199,1.9319,-1.6297;3.2482,2.9724,-.1806;1.6533,2.7064,-.941;3.87,-1.2897,1.266;3.1467,-2.554,.2145;2.85,-2.5732,1.9772;-.8289,-.8398,-1.4261; 1.1865615 0.3463007 0.3301522 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= 1.61D-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 -1719.56383274042 -1719.56383274 1 1.715185756937e+03 -6.013429675221e+03 1.608884046502e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549537651 LenY= 7549435449 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= 7549747200 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= 9.95D+01 6.32D+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= 1.37D+01 1.07D+00. 54 vectors produced by pass 2 Test12= 2.48D-14 1.75D-09 XBig12= 2.95D-01 8.65D-02. 54 vectors produced by pass 3 Test12= 2.48D-14 1.75D-09 XBig12= 7.30D-03 1.15D-02. 54 vectors produced by pass 4 Test12= 2.48D-14 1.75D-09 XBig12= 2.56D-05 6.75D-04. 44 vectors produced by pass 5 Test12= 2.48D-14 1.75D-09 XBig12= 4.46D-08 2.31D-05. 19 vectors produced by pass 6 Test12= 2.48D-14 1.75D-09 XBig12= 6.35D-11 1.03D-06. 3 vectors produced by pass 7 Test12= 2.48D-14 1.75D-09 XBig12= 8.39D-14 4.86D-08. 1 vectors produced by pass 8 Test12= 2.48D-14 1.75D-09 XBig12= 1.34D-16 2.02D-09. 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 134.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.156 1.076 120.060 -3.263 11.454 124.414 165.447 1.833 128.352 -5.088 17.611 141.812 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2607S 2024-09-19T16:34:13.000 -101.57987 -101.57932 -77.21958 -19.19509 -19.17328 -19.17319 -19.11140 -10.29301 -10.26589 -10.23115 -10.23068 -9.49398 -9.49351 -7.25909 -7.25852 -7.24844 -7.24837 -7.24813 -7.24782 -6.69968 -4.86239 -4.86153 -4.86029 -1.13310 -1.07851 -1.05679 -0.99553 -0.92843 -0.85189 -0.77873 -0.73606 -0.71072 -0.63145 -0.57996 -0.55921 -0.53799 -0.51584 -0.49027 -0.47889 -0.47133 -0.46178 -0.45824 -0.44484 -0.44075 -0.40105 -0.39416 -0.37821 -0.36750 -0.35645 -0.34963 -0.34378 -0.34310 -0.32989 -0.32438 -0.31794 -0.25646 -0.02089 -0.01846 -0.00986 0.01204 0.01761 0.01969 0.02738 0.02953 0.04348 0.05244 0.05400 0.06378 0.06714 0.07200 0.07858 0.08162 0.08663 0.09043 0.09779 0.10233 0.11042 0.11531 0.11632 0.11911 0.12315 0.12802 0.12934 0.13974 0.14603 0.15137 0.15257 0.16176 0.16841 0.17195 0.17896 0.18729 0.19249 0.19821 0.20942 0.21351 0.22487 0.23104 0.23834 0.24789 0.25157 0.26446 0.27221 0.27943 0.28690 0.29269 0.30166 0.30661 0.31225 0.31480 0.31956 0.32454 0.34325 0.35474 0.36353 0.36962 0.37266 0.40858 0.41570 0.42367 0.43246 0.44057 0.44405 0.45220 0.45864 0.46840 0.48011 0.48268 0.49374 0.51370 0.52288 0.52781 0.53763 0.53989 0.55952 0.58507 0.61557 0.61955 0.63614 0.64189 0.65331 0.66127 0.68223 0.69101 0.71775 0.72578 0.74039 0.75190 0.76873 0.81675 0.82340 0.84927 0.85517 0.88757 0.90351 0.91859 0.92168 0.92247 0.93385 0.95380 0.97290 0.98199 0.99940 1.00505 1.01499 1.03056 1.04550 1.05421 1.05566 1.06576 1.08254 1.13942 1.14757 1.15655 1.17479 1.18474 1.19655 1.20159 1.22964 1.23941 1.24322 1.25164 1.30290 1.34457 1.37548 1.40248 1.43973 1.44260 1.47452 1.53558 1.54138 1.55624 1.56446 1.56768 1.58991 1.60361 1.62842 1.63122 1.64369 1.65897 1.67324 1.68042 1.69462 1.71366 1.72803 1.77610 1.79460 1.80143 1.85362 1.87311 1.91014 1.94703 1.97763 1.99374 2.01285 2.12051 2.12965 2.15598 2.16721 2.17311 2.23560 2.25381 2.27414 2.29798 2.36163 2.42058 2.42726 2.46933 2.47209 2.48285 2.49809 2.50170 2.50837 2.53056 2.54295 2.61065 2.62561 2.64037 2.65164 2.66290 2.74978 2.75257 2.81312 2.81861 2.85203 2.86217 2.86338 2.87362 2.96509 2.96630 2.98918 3.00624 3.01092 3.04169 3.06991 3.07970 3.10238 3.11779 3.12652 3.18075 3.27207 3.33408 3.43718 3.46480 3.58999 3.77668 3.78057 3.78912 3.79889 3.80732 3.97608 3.98683 4.02344 4.97563 4.98036 4.99530 5.01188 5.02177 5.05799 5.12759 5.13162 5.26206 5.41312 5.47112 5.56269 7.28647 9.72943 9.77524 13.95469 13.95748 14.09182 23.48234 23.89691 23.90042 24.13307 25.78267 25.84172 25.87825 25.96690 26.38480 26.46271 49.86335 49.87030 49.87737 49.92713 163.37993 215.71459 215.76577 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 0.289998 0.396101 0.680857 -0.304937 -0.261144 -0.182760 -0.451092 -0.302270 -0.298842 -1.067370 0.109149 0.195327 0.186428 0.192041 0.191913 0.194408 0.189295 0.242900 -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 0.289998 0.396101 0.680857 -0.304937 -0.261144 -0.182760 -0.451092 0.271525 0.276774 -0.824470 0.109149 -0.00000 1.39544590e+00 2.95468413e-01 2.80114533e-01 1.60155555e+02 1.07609052e+00 1.20060228e+02 -3.26262441e+00 1.14541441e+01 1.24413889e+02 -0.0006 0.0008 0.0028 3.4718 8.2670 17.0762 22.3615 27.5309 42.2103 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 20.7134 25.7648 41.6522 62.8081 81.6788 94.4463 118.6441 170.0500 179.5793 195.9552 241.5015 273.4229 332.4723 348.6633 374.4099 454.1263 459.8160 483.0060 512.3015 653.8643 745.0198 812.4785 827.1840 860.4966 950.2452 1014.0676 1033.8347 1145.4436 1167.3789 1169.0845 1192.2113 1194.1308 1232.4811 1340.8413 1472.4956 1474.3640 1478.7600 1480.1196 1481.4753 1482.4875 1698.8894 3050.1559 3050.7661 3135.4764 3135.5378 3163.4540 3163.8419 3201.9181 7.7608 6.2290 1.6820 3.0914 1.9341 1.3043 2.4593 4.4578 12.3268 4.5419 7.6634 7.2467 13.8174 8.9829 9.8772 8.7743 5.0428 7.4915 10.6899 8.2869 8.4835 12.9855 8.4622 1.4111 11.2563 10.8394 9.9636 8.0354 1.2524 1.2590 1.4001 1.3496 10.8058 1.1714 1.1281 1.1288 1.0469 1.0512 1.0461 1.0486 7.4426 1.0292 1.0294 1.1095 1.1099 1.1075 1.1072 1.0940 0.0020 0.0024 0.0017 0.0072 0.0076 0.0069 0.0204 0.0759 0.2342 0.1028 0.2633 0.3192 0.8999 0.6434 0.8158 1.0661 0.6282 1.0297 1.6530 2.0875 2.7743 5.0505 3.4115 0.6156 5.9885 6.5673 6.2743 6.2116 1.0056 1.0138 1.1725 1.1339 9.6709 1.2408 1.4412 1.4457 1.3489 1.3568 1.3528 1.3578 12.6563 5.6414 5.6446 6.4268 6.4293 6.5301 6.5299 6.6086 1.0527 2.5171 4.5022 9.4060 0.3034 4.7803 9.0364 15.8612 4.6116 9.4375 4.3039 4.8458 10.8196 29.6311 20.9113 21.4925 14.4067 89.8063 151.5167 10.4375 152.1714 292.7406 173.2826 21.1962 359.4008 785.7145 556.9785 484.3195 1.5489 3.2515 14.1201 27.1701 423.9420 13.5645 1.6028 1.7735 20.6921 14.4321 24.2808 17.4272 51.7808 48.5380 22.0061 17.0534 16.6232 10.0325 9.9152 39.7685 -0.01 -0.09 0.08 -0.05 0.26 -0.17 0.01 -0.03 0.00 -0.03 -0.03 0.10 0.09 -0.14 -0.10 -0.00 -0.12 0.09 0.00 0.11 -0.05 -0.09 0.06 0.20 0.15 -0.05 -0.18 -0.00 -0.15 0.12 -0.02 -0.01 0.02 -0.08 0.16 0.17 -0.12 0.04 0.26 -0.11 0.03 0.25 0.09 -0.00 -0.06 0.23 0.08 -0.26 0.18 -0.19 -0.27 0.01 -0.30 0.23 -0.03 0.16 -0.13 -0.06 -0.03 0.03 -0.00 -0.06 0.04 -0.01 -0.02 -0.06 0.17 -0.03 0.03 -0.01 -0.15 0.18 -0.11 -0.07 0.02 -0.13 -0.04 -0.10 0.31 0.17 0.02 -0.01 -0.04 0.07 -0.03 0.02 0.00 -0.20 -0.04 -0.14 -0.10 -0.01 -0.17 -0.16 -0.07 -0.02 0.21 0.31 -0.02 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12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 219.94590 1520.98412 5211.48514 5466.39091 0.99999 0.00158 0.00504 -5.3E-4 0.97955 -0.20121 -0.00526 0.2012 0.97954 asymmetric 1 0.05695 0.01662 0.01584 1.18656 0.34630 0.33015 312700.9 29.80 37.07 59.93 90.37 117.52 135.89 170.70 244.66 258.37 281.94 347.47 393.39 478.35 501.65 538.69 653.39 661.57 694.94 737.09 940.76 1071.92 1168.98 1190.13 1238.06 1367.19 1459.02 1487.46 1648.04 1679.60 1682.05 1715.33 1718.09 1773.27 1929.17 2118.59 2121.28 2127.61 2129.56 2131.51 2132.97 2444.32 4388.49 4389.37 4511.25 4511.34 4551.50 4552.06 4606.85 0.119102 0.133065 0.134009 0.074390 -1719.444731 -1719.430768 -1719.429824 -1719.489443 83.499 45.288 125.479 0.000 0.000 0.000 0.889 2.981 42.068 0.889 2.981 32.138 81.722 39.327 51.274 1 0.593 1.986 6.565 2 0.593 1.985 6.131 3 0.594 1.981 5.179 4 0.597 1.972 4.367 5 0.600 1.962 3.850 6 0.603 1.953 3.566 7 0.609 1.934 3.122 8 0.625 1.879 2.435 9 0.629 1.867 2.333 10 0.636 1.846 2.171 11 0.658 1.777 1.792 12 0.676 1.722 1.574 13 0.714 1.611 1.248 14 0.726 1.578 1.172 15 0.746 1.525 1.062 16 0.813 1.352 0.783 17 0.818 1.339 0.767 18 0.839 1.288 0.702 19 0.867 1.223 0.628 0.606960e-34 -34.216840 -78.787186 0.368128e+21 20.565999 47.354962 0.200906e-48 -48.697007 -112.129002 1 0.100002e+02 1.000009 2.302607 2 0.803776e+01 0.905135 2.084150 3 0.496675e+01 0.696072 1.602766 4 0.328673e+01 0.516764 1.189894 5 0.252072e+01 0.401524 0.924543 6 0.217522e+01 0.337504 0.777132 7 0.172298e+01 0.236280 0.544054 8 0.118508e+01 0.073747 0.169809 9 0.111861e+01 0.048680 0.112089 10 0.101911e+01 0.008222 0.018933 11 0.811366e+00 -0.090783 -0.209036 12 0.705582e+00 -0.151452 -0.348732 13 0.561133e+00 -0.250934 -0.577797 14 0.529620e+00 -0.276035 -0.635595 15 0.484786e+00 -0.314450 -0.724048 16 0.376352e+00 -0.424405 -0.977230 17 0.369960e+00 -0.431845 -0.994359 18 0.345368e+00 -0.461718 -1.063146 19 0.317294e+00 -0.498539 -1.147928 0.121852e+07 6.085832 14.013146 1 0.105127e+02 1.021715 2.352585 2 0.855330e+01 0.932134 2.146317 3 0.549186e+01 0.739719 1.703266 4 0.382455e+01 0.582580 1.341440 5 0.306983e+01 0.487114 1.121621 6 0.273195e+01 0.436473 1.005016 7 0.229406e+01 0.360605 0.830323 8 0.178624e+01 0.251939 0.580112 9 0.172527e+01 0.236858 0.545385 10 0.163516e+01 0.213561 0.491742 11 0.145306e+01 0.162282 0.373669 12 0.136478e+01 0.135063 0.310994 13 0.125158e+01 0.097458 0.224406 14 0.122835e+01 0.089323 0.205674 15 0.119643e+01 0.077888 0.179344 16 0.112581e+01 0.051466 0.118505 17 0.112199e+01 0.049989 0.115103 18 0.110768e+01 0.044416 0.102271 19 0.109218e+01 0.038294 0.088174 0.100000e+01 0.000000 0.000000 0.128212e+09 8.107928 18.669193 0.235635e+07 6.372239 14.672623 anol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5469 0.7510 0.7120 3.6948 -78.0076 -74.9431 -89.9028 2.0419 6.5366 -6.8976 2.9436 6.0081 -8.9516 2.0419 6.5366 -6.8976 68.2713 9.2406 16.4937 36.1138 -3.8935 12.9003 -5.6737 4.1472 2.5222 -24.0419 -2958.2705 -644.7402 -524.9851 -0.6813 57.8428 15.3236 -23.5660 25.2029 -9.8056 -532.0218 -597.5322 -188.1599 -45.1080 9.0434 1.7245 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1719.5638327 2.796E-9 4.844E-6 0.1191015 0.1330648 -1719.4307679 -1719.4298237 -1719.4894431 3.2675324,6.2472585,-9.5147909,0.5116102,-3.4696882,2.0785233 C01 [X(C4H7Cl2O4P1)] 1.4416994 0.0187486 -0.1848955 -0.7432728 0.0269044 0.2511772 0.0405427 -0.0006535 -0.0365797 0.3814157 -0.033768 -0.3507287 -0.1374798 0.0090298 0.0590194 -0.0035 0.0061437 -0.0868925 -0.0720499 -0.0852719 -0.8783568 3.9667702 -0.3026174 0.1581038 0.5131953 3.3794054 0.0841166 0.2638594 0.1062296 3.0616126 -1.2190715 0.6117151 0.1955185 0.520088 -1.7465614 -0.1860395 0.3210883 -0.2893046 -0.91139 -1.2110526 -0.4743513 -0.0973169 -0.7538127 -1.9219907 0.0193156 -0.0585119 0.1557684 -0.8052676 -3.2376978 -0.1442753 -0.4878818 -0.121295 -0.5456469 -0.0440987 0.1237623 -0.0920715 -0.7014783 -1.0947783 0.047325 -0.0299729 -0.0650428 -1.0134431 0.0744932 -0.1158213 0.0498283 -1.5000091 0.3707326 -0.1767578 0.0215326 -0.3461403 1.1121249 0.0253228 0.0848983 -0.1283616 0.2827877 0.7625132 0.531465 0.0910696 0.3866938 0.7183646 0.1059486 0.1824694 0.2474523 0.3438257 1.7271615 0.0268631 0.2355218 -0.1928513 -0.0006023 -0.0677193 -0.741544 -0.0504128 -0.1988114 0.7334683 -0.0472898 -0.3781255 -0.0632368 -0.1675721 0.1488611 -0.4086142 0.1610451 1.3978232 0.0840525 0.0265167 -0.0554128 0.0349033 -0.0057345 -0.0338572 -0.0923548 0.0662056 -0.0567874 0.0150678 0.0661929 0.0886092 0.0373566 0.0134608 0.002726 0.1022364 -0.0321379 0.0268802 -0.0535961 -0.0965645 -0.0332518 -0.0001559 -0.0480707 -0.0123364 -0.0485417 0.0032003 0.1067781 -0.102513 -0.0374395 0.027188 0.0568889 0.0184058 -0.0523984 0.0458506 -0.0672056 0.0775664 0.0383145 -0.0726775 0.0369206 -0.0502809 0.0654639 0.0092282 -0.0347355 -0.0723955 -0.0881329 0.0463387 0.0067754 -0.0491473 -0.0384736 -0.0724589 0.0462219 -0.0392407 0.0708024 0.0764094 0.0550424 -0.0008144 -0.0335516 0.0451207 0.209365 0.0036876 0.1058336 -0.0096026 0.1172788 159.1011843|1.3918494|111.0681491|5.6882799|3.9740012|134.4603387 0.000006101 -0.000007342 -0.000015891 0.000004808 -0.000001987 0.000001826 -0.000000241 -0.000000007 -0.000003944 0.000001674 0.000008721 0.000007170 -0.000002526 -0.000007094 0.000001127 0.000002143 0.000002346 -0.000002315 -0.000003261 0.000000582 0.000000449 0.000001456 -0.000000281 0.000001191 -0.000002284 0.000004486 0.000007956 -0.000001065 -0.000005332 -0.000005121 -0.000002815 -0.000005698 -0.000010583 0.000001129 0.000002212 0.000001571 0.000005155 0.000004402 0.000004852 0.000006090 0.000002120 -0.000000342 -0.000004069 0.000004337 0.000007374 -0.000006056 0.000000663 0.000003822 -0.000003966 0.000001101 0.000006259 -0.000002273 -0.000003229 -0.000005402 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:-3.623,-.106,.5846;-2.1319,-.3655,-1.9507;1.658,.1572,.5326;2.7241,-.6326,-.3371;1.7921,1.6503,.0161;.2594,-.2934,-.1691;1.6916,-.0617,1.9994;2.9944,-2.0458,-.0929;2.8747,2.5123,.4811;-.9471,-.1707,.473;-2.0816,-.2059,-.2216;3.362,-2.185,.9245;3.7599,-2.3246,-.8137;2.0888,-2.6318,-.2606;3.8347,2.1158,.1462;2.8474,2.5946,1.5686;2.6893,3.4821,.0249;-.9354,-.0746,1.5521; Gaussian 16 19-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:-3.623,-.106,.5846;-2.1319,-.3655,-1.9507;1.658,.1572,.5326;2.7241,-.6326,-.3371;1.7921,1.6503,.0161;.2594,-.2934,-.1691;1.6916,-.0617,1.9994;2.9944,-2.0458,-.0929;2.8747,2.5123,.4811;-.9471,-.1707,.473;-2.0816,-.2059,-.2216;3.362,-2.185,.9245;3.7599,-2.3246,-.8137;2.0888,-2.6318,-.2606;3.8347,2.1158,.1462;2.8474,2.5946,1.5686;2.6893,3.4821,.0249;-.9355,-.0746,1.5521; 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 CONF9 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 56 969.8061645356 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 -0.0148848846 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.952707 0.000000 5.287780 4.561013 0.000000 6.435254 5.124013 1.586430 0.000000 5.721078 4.830051 1.585591 2.491015 0.000000 3.959249 2.982808 1.628369 2.493667 2.482258 0.000000 5.499800 5.505799 1.483426 2.617491 2.621913 2.609059 0.000000 6.929002 5.705520 2.651455 1.459368 3.888247 3.249155 3.164077 0.000000 7.006139 6.265882 2.651322 3.253083 1.459891 3.890341 3.214100 4.595631 0.000000 2.678988 2.704768 2.626324 3.787798 3.320846 1.372164 3.050290 4.401278 4.669558 0.000000 1.742328 1.737141 3.832169 4.826045 4.302083 2.343212 4.380712 5.400699 5.696304 1.330749 0.000000 7.295755 6.462195 2.922881 2.099651 4.242581 3.794830 2.907606 1.090696 4.743276 4.778049 5.904560 0.000000 7.834830 6.312215 3.519917 2.040319 4.512315 4.098208 4.160757 1.087794 5.084858 5.333920 6.242052 1.788551 0.000000 6.302289 5.080020 2.931417 2.099089 4.301282 2.970435 3.445379 1.091572 5.256359 3.976421 4.824856 1.795856 1.786812 0.000000 7.793942 6.793663 2.953570 3.003476 2.099010 4.322831 3.573379 4.252334 1.091298 5.310425 6.366224 4.396181 4.543629 5.074783 0.000000 7.079979 6.777896 2.903242 3.749908 2.101265 4.249436 2.928732 4.931066 1.090912 4.821302 5.944946 4.850217 5.541371 5.588968 1.796481 0.000000 7.282301 6.476932 3.518004 4.130781 2.039734 4.494065 4.177630 5.537582 1.087697 5.173681 6.035214 5.777394 5.963894 6.149963 1.787045 1.787586 0.000000 2.856505 3.712862 2.796285 4.156092 3.574076 2.106649 2.664877 4.694179 4.728246 1.083437 2.115879 4.828699 5.718927 4.355652 5.434053 4.629724 5.302909 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:-3.6192,-.7442,-.8222;-2.5399,.9603,1.3339;1.6005,-.1377,-.2327;2.4525,1.1311,.1929;1.7959,-1.1388,.9813;.0797,.3816,.0301;1.8251,-.6713,-1.5984;2.6237,2.2603,-.7156;3.0091,-1.9411,1.1064;-1.0049,-.2252,-.5514;-2.2262,-.0244,-.0624;3.1199,1.9319,-1.6297;3.2482,2.9724,-.1806;1.6533,2.7064,-.941;3.87,-1.2897,1.266;3.1467,-2.554,.2145;2.85,-2.5732,1.9772;-.8289,-.8398,-1.4261; 1.1865615 0.3463007 0.3301522 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= 1.61D-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 -1719.56383274040 -1719.56383274 1 1.715185754100e+03 -6.013429673928e+03 1.608884048045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549537651 LenY= 7549435449 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. PT57.200S 2024-09-19T16:34:20.000 -101.57987 -101.57932 -77.21958 -19.19509 -19.17328 -19.17319 -19.11140 -10.29301 -10.26589 -10.23115 -10.23068 -9.49398 -9.49351 -7.25909 -7.25852 -7.24844 -7.24837 -7.24813 -7.24782 -6.69968 -4.86239 -4.86153 -4.86029 -1.13310 -1.07851 -1.05679 -0.99553 -0.92843 -0.85189 -0.77873 -0.73606 -0.71072 -0.63145 -0.57996 -0.55921 -0.53799 -0.51584 -0.49027 -0.47889 -0.47133 -0.46178 -0.45824 -0.44484 -0.44075 -0.40105 -0.39416 -0.37821 -0.36750 -0.35645 -0.34963 -0.34378 -0.34310 -0.32989 -0.32438 -0.31794 -0.25646 -0.02089 -0.01846 -0.00986 0.01204 0.01761 0.01969 0.02738 0.02953 0.04348 0.05244 0.05400 0.06378 0.06714 0.07200 0.07858 0.08162 0.08663 0.09043 0.09779 0.10233 0.11042 0.11531 0.11632 0.11911 0.12315 0.12802 0.12934 0.13974 0.14603 0.15137 0.15257 0.16176 0.16841 0.17195 0.17896 0.18729 0.19249 0.19821 0.20942 0.21351 0.22487 0.23104 0.23834 0.24789 0.25157 0.26446 0.27221 0.27943 0.28690 0.29269 0.30166 0.30661 0.31225 0.31480 0.31956 0.32454 0.34325 0.35474 0.36353 0.36962 0.37266 0.40858 0.41570 0.42367 0.43246 0.44057 0.44405 0.45220 0.45864 0.46840 0.48011 0.48268 0.49374 0.51370 0.52288 0.52781 0.53763 0.53989 0.55952 0.58507 0.61557 0.61955 0.63614 0.64189 0.65331 0.66127 0.68223 0.69101 0.71775 0.72578 0.74039 0.75190 0.76873 0.81675 0.82340 0.84927 0.85517 0.88757 0.90351 0.91859 0.92168 0.92247 0.93385 0.95380 0.97290 0.98199 0.99940 1.00505 1.01499 1.03056 1.04550 1.05421 1.05566 1.06576 1.08254 1.13942 1.14757 1.15655 1.17479 1.18474 1.19655 1.20159 1.22964 1.23941 1.24322 1.25164 1.30290 1.34457 1.37548 1.40248 1.43973 1.44260 1.47452 1.53558 1.54138 1.55624 1.56446 1.56768 1.58991 1.60361 1.62842 1.63122 1.64369 1.65897 1.67324 1.68042 1.69462 1.71366 1.72803 1.77610 1.79460 1.80143 1.85362 1.87311 1.91014 1.94703 1.97763 1.99374 2.01285 2.12051 2.12965 2.15598 2.16721 2.17311 2.23560 2.25381 2.27414 2.29798 2.36163 2.42058 2.42726 2.46933 2.47209 2.48285 2.49809 2.50170 2.50837 2.53056 2.54295 2.61065 2.62561 2.64037 2.65164 2.66290 2.74978 2.75257 2.81312 2.81861 2.85203 2.86217 2.86338 2.87362 2.96509 2.96630 2.98918 3.00624 3.01092 3.04169 3.06991 3.07970 3.10238 3.11779 3.12652 3.18075 3.27207 3.33408 3.43718 3.46480 3.58999 3.77668 3.78057 3.78912 3.79889 3.80732 3.97608 3.98683 4.02344 4.97563 4.98036 4.99530 5.01188 5.02177 5.05799 5.12759 5.13162 5.26206 5.41312 5.47112 5.56269 7.28647 9.72943 9.77524 13.95469 13.95748 14.09182 23.48234 23.89691 23.90042 24.13307 25.78267 25.84172 25.87825 25.96690 26.38480 26.46271 49.86335 49.87030 49.87737 49.92713 163.37993 215.71459 215.76577 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 0.289998 0.396101 0.680856 -0.304937 -0.261143 -0.182760 -0.451092 -0.302270 -0.298843 -1.067370 0.109149 0.195327 0.186428 0.192041 0.191913 0.194408 0.189295 0.242900 -0.00000 3.5469 0.7510 0.7120 3.6948 -78.0076 -74.9431 -89.9028 2.0419 6.5366 -6.8976 2.9436 6.0081 -8.9516 2.0419 6.5366 -6.8976 68.2713 9.2406 16.4937 36.1138 -3.8935 12.9003 -5.6737 4.1472 2.5222 -24.0419 -2958.2706 -644.7402 -524.9851 -0.6813 57.8428 15.3237 -23.5660 25.2029 -9.8056 -532.0219 -597.5322 -188.1599 -45.1080 9.0434 1.7245 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction dichlorvos CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1719.5638327 RMSD=2.337e-09 Dipole=1.4416989,0.0187491,-0.1848964 Quadrupole=3.2675317,6.2472588,-9.5147904,0.5116085,-3.4696901,2.0785223 PG=C01 [X(C4H7Cl2O4P1)] 0 -3.6229552815 -0.1059589203 0.5846394331 0 -2.131869323 -0.3654934943 -1.9506675674 0 1.6580148277 0.1572052235 0.5325563739 0 2.7241275873 -0.6325960788 -0.3371431335 0 1.7921151187 1.6503226912 0.0161114243 0 0.2593623945 -0.2933764614 -0.1691086905 0 1.6915927037 -0.061712698 1.9993553932 0 2.9943767919 -2.045775711 -0.0929235692 0 2.8747370695 2.5122949469 0.481101889 0 -0.9470780388 -0.1706952229 0.4729850603 0 -2.0816272809 -0.2058912591 -0.2216033584 0 3.3620373112 -2.1850063999 0.9244547944 0 3.7599160312 -2.3246233022 -0.8136805055 0 2.0888380633 -2.6317784741 -0.260643122 0 3.8347185877 2.1158355029 0.14616061 0 2.8473519912 2.5946202477 1.5685585203 0 2.6892706619 3.4821381569 0.0249313083 0 -0.935449745 -0.0745523036 1.5520851427 Gaussian 16 19-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:-3.623,-.106,.5846;-2.1319,-.3655,-1.9507;1.658,.1572,.5326;2.7241,-.6326,-.3371;1.7921,1.6503,.0161;.2594,-.2934,-.1691;1.6916,-.0617,1.9994;2.9944,-2.0458,-.0929;2.8747,2.5123,.4811;-.9471,-.1707,.473;-2.0816,-.2059,-.2216;3.362,-2.185,.9245;3.7599,-2.3246,-.8137;2.0888,-2.6318,-.2606;3.8347,2.1158,.1462;2.8474,2.5946,1.5686;2.6893,3.4821,.0249;-.9355,-.0746,1.5521; 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 CONF9 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 56 969.8061645356 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 -0.0148848846 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.952707 0.000000 5.287780 4.561013 0.000000 6.435254 5.124013 1.586430 0.000000 5.721078 4.830051 1.585591 2.491015 0.000000 3.959249 2.982808 1.628369 2.493667 2.482258 0.000000 5.499800 5.505799 1.483426 2.617491 2.621913 2.609059 0.000000 6.929002 5.705520 2.651455 1.459368 3.888247 3.249155 3.164077 0.000000 7.006139 6.265882 2.651322 3.253083 1.459891 3.890341 3.214100 4.595631 0.000000 2.678988 2.704768 2.626324 3.787798 3.320846 1.372164 3.050290 4.401278 4.669558 0.000000 1.742328 1.737141 3.832169 4.826045 4.302083 2.343212 4.380712 5.400699 5.696304 1.330749 0.000000 7.295755 6.462195 2.922881 2.099651 4.242581 3.794830 2.907606 1.090696 4.743276 4.778049 5.904560 0.000000 7.834830 6.312215 3.519917 2.040319 4.512315 4.098208 4.160757 1.087794 5.084858 5.333920 6.242052 1.788551 0.000000 6.302289 5.080020 2.931417 2.099089 4.301282 2.970435 3.445379 1.091572 5.256359 3.976421 4.824856 1.795856 1.786812 0.000000 7.793942 6.793663 2.953570 3.003476 2.099010 4.322831 3.573379 4.252334 1.091298 5.310425 6.366224 4.396181 4.543629 5.074783 0.000000 7.079979 6.777896 2.903242 3.749908 2.101265 4.249436 2.928732 4.931066 1.090912 4.821302 5.944946 4.850217 5.541371 5.588968 1.796481 0.000000 7.282301 6.476932 3.518004 4.130781 2.039734 4.494065 4.177630 5.537582 1.087697 5.173681 6.035214 5.777394 5.963894 6.149963 1.787045 1.787586 0.000000 2.856505 3.712862 2.796285 4.156092 3.574076 2.106649 2.664877 4.694179 4.728246 1.083437 2.115879 4.828699 5.718927 4.355652 5.434053 4.629724 5.302909 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:-3.6192,-.7442,-.8222;-2.5399,.9603,1.3339;1.6005,-.1377,-.2327;2.4525,1.1311,.1929;1.7959,-1.1388,.9813;.0797,.3816,.0301;1.8251,-.6713,-1.5984;2.6237,2.2603,-.7156;3.0091,-1.9411,1.1064;-1.0049,-.2252,-.5514;-2.2262,-.0244,-.0624;3.1199,1.9319,-1.6297;3.2482,2.9724,-.1806;1.6533,2.7064,-.941;3.87,-1.2897,1.266;3.1467,-2.554,.2145;2.85,-2.5732,1.9772;-.8289,-.8398,-1.4261; 1.1865615 0.3463007 0.3301522 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= 1.61D-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 -1719.56383274040 -1719.56383274 1 1.715185754100e+03 -6.013429673928e+03 1.608884048045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549537651 LenY= 7549435449 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 5.3615 231.25 0.0000 0.000 56 58 0.68542 56 59 -0.11982 -1719.36680140 2 Singlet-A 5.6439 219.68 0.0014 0.000 56 57 0.10981 56 59 0.63895 56 60 0.23047 3 Singlet-A 6.1432 201.82 0.5035 0.000 56 57 0.67624 4 Singlet-A 6.3558 195.07 0.0081 0.000 56 59 -0.20576 56 60 0.50465 56 61 -0.37790 56 62 -0.17652 5 Singlet-A 6.7352 184.08 0.0091 0.000 56 59 -0.15781 56 60 0.33044 56 61 0.52651 56 62 0.11152 56 63 -0.14705 56 64 0.20858 6 Singlet-A 6.9509 178.37 0.0208 0.000 56 60 0.12961 56 61 -0.16774 56 62 0.64650 56 63 0.15675 7 Singlet-A 6.9713 177.85 0.0056 0.000 56 60 0.12032 56 62 -0.15071 56 63 0.61193 56 64 0.22675 56 66 0.13331 8 Singlet-A 7.1684 172.96 0.0004 0.000 54 57 -0.11912 56 60 -0.18008 56 61 -0.18776 56 63 -0.15705 56 64 0.60659 9 Singlet-A 7.1943 172.34 0.0010 0.000 53 57 -0.45203 54 57 0.48917 55 57 0.15695 56 64 0.14179 10 Singlet-A 7.2572 170.84 0.0338 0.000 51 57 0.10204 53 58 0.52590 54 58 -0.40816 PT1853S 2024-09-19T16:38:15.000 -101.57987 -101.57932 -77.21958 -19.19509 -19.17328 -19.17319 -19.11140 -10.29301 -10.26589 -10.23115 -10.23068 -9.49398 -9.49351 -7.25909 -7.25852 -7.24844 -7.24837 -7.24813 -7.24782 -6.69968 -4.86239 -4.86153 -4.86029 -1.13310 -1.07851 -1.05679 -0.99553 -0.92843 -0.85189 -0.77873 -0.73606 -0.71072 -0.63145 -0.57996 -0.55921 -0.53799 -0.51584 -0.49027 -0.47889 -0.47133 -0.46178 -0.45824 -0.44484 -0.44075 -0.40105 -0.39416 -0.37821 -0.36750 -0.35645 -0.34963 -0.34378 -0.34310 -0.32989 -0.32438 -0.31794 -0.25646 -0.02089 -0.01846 -0.00986 0.01204 0.01761 0.01969 0.02738 0.02953 0.04348 0.05244 0.05400 0.06378 0.06714 0.07200 0.07858 0.08162 0.08663 0.09043 0.09779 0.10233 0.11042 0.11531 0.11632 0.11911 0.12315 0.12802 0.12934 0.13974 0.14603 0.15137 0.15257 0.16176 0.16841 0.17195 0.17896 0.18729 0.19249 0.19821 0.20942 0.21351 0.22487 0.23104 0.23834 0.24789 0.25157 0.26446 0.27221 0.27943 0.28690 0.29269 0.30166 0.30661 0.31225 0.31480 0.31956 0.32454 0.34325 0.35474 0.36353 0.36962 0.37266 0.40858 0.41570 0.42367 0.43246 0.44057 0.44405 0.45220 0.45864 0.46840 0.48011 0.48268 0.49374 0.51370 0.52288 0.52781 0.53763 0.53989 0.55952 0.58507 0.61557 0.61955 0.63614 0.64189 0.65331 0.66127 0.68223 0.69101 0.71775 0.72578 0.74039 0.75190 0.76873 0.81675 0.82340 0.84927 0.85517 0.88757 0.90351 0.91859 0.92168 0.92247 0.93385 0.95380 0.97290 0.98199 0.99940 1.00505 1.01499 1.03056 1.04550 1.05421 1.05566 1.06576 1.08254 1.13942 1.14757 1.15655 1.17479 1.18474 1.19655 1.20159 1.22964 1.23941 1.24322 1.25164 1.30290 1.34457 1.37548 1.40248 1.43973 1.44260 1.47452 1.53558 1.54138 1.55624 1.56446 1.56768 1.58991 1.60361 1.62842 1.63122 1.64369 1.65897 1.67324 1.68042 1.69462 1.71366 1.72803 1.77610 1.79460 1.80143 1.85362 1.87311 1.91014 1.94703 1.97763 1.99374 2.01285 2.12051 2.12965 2.15598 2.16721 2.17311 2.23560 2.25381 2.27414 2.29798 2.36163 2.42058 2.42726 2.46933 2.47209 2.48285 2.49809 2.50170 2.50837 2.53056 2.54295 2.61065 2.62561 2.64037 2.65164 2.66290 2.74978 2.75257 2.81312 2.81861 2.85203 2.86217 2.86338 2.87362 2.96509 2.96630 2.98918 3.00624 3.01092 3.04169 3.06991 3.07970 3.10238 3.11779 3.12652 3.18075 3.27207 3.33408 3.43718 3.46480 3.58999 3.77668 3.78057 3.78912 3.79889 3.80732 3.97608 3.98683 4.02344 4.97563 4.98036 4.99530 5.01188 5.02177 5.05799 5.12759 5.13162 5.26206 5.41312 5.47112 5.56269 7.28647 9.72943 9.77524 13.95469 13.95748 14.09182 23.48234 23.89691 23.90042 24.13307 25.78267 25.84172 25.87825 25.96690 26.38480 26.46271 49.86335 49.87030 49.87737 49.92713 163.37993 215.71459 215.76577 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 0.289998 0.396101 0.680856 -0.304937 -0.261143 -0.182760 -0.451092 -0.302270 -0.298843 -1.067370 0.109149 0.195327 0.186428 0.192041 0.191913 0.194408 0.189295 0.242900 -0.00000 3.5469 0.7510 0.7120 3.6948 -78.0076 -74.9431 -89.9028 2.0419 6.5366 -6.8976 2.9436 6.0081 -8.9516 2.0419 6.5366 -6.8976 68.2713 9.2406 16.4937 36.1138 -3.8935 12.9003 -5.6737 4.1472 2.5222 -24.0419 -2958.2706 -644.7402 -524.9851 -0.6813 57.8428 15.3237 -23.5660 25.2029 -9.8056 -532.0219 -597.5322 -188.1599 -45.1080 9.0434 1.7245 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum dichlorvos CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1719.5638327 RMSD=2.330e-09 PG=C01[X(C4H7Cl2O4P1)] 0 -3.6229552815 -0.1059589203 0.5846394331 0 -2.131869323 -0.3654934943 -1.9506675674 0 1.6580148277 0.1572052235 0.5325563739 0 2.7241275873 -0.6325960788 -0.3371431335 0 1.7921151187 1.6503226912 0.0161114243 0 0.2593623945 -0.2933764614 -0.1691086905 0 1.6915927037 -0.061712698 1.9993553932 0 2.9943767919 -2.045775711 -0.0929235692 0 2.8747370695 2.5122949469 0.481101889 0 -0.9470780388 -0.1706952229 0.4729850603 0 -2.0816272809 -0.2058912591 -0.2216033584 0 3.3620373112 -2.1850063999 0.9244547944 0 3.7599160312 -2.3246233022 -0.8136805055 0 2.0888380633 -2.6317784741 -0.260643122 0 3.8347185877 2.1158355029 0.14616061 0 2.8473519912 2.5946202477 1.5685585203 0 2.6892706619 3.4821381569 0.0249313083 0 -0.935449745 -0.0745523036 1.5520851427 Gaussian 16 19-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:-3.623,-.106,.5846;-2.1319,-.3655,-1.9507;1.658,.1572,.5326;2.7241,-.6326,-.3371;1.7921,1.6503,.0161;.2594,-.2934,-.1691;1.6916,-.0617,1.9994;2.9944,-2.0458,-.0929;2.8747,2.5123,.4811;-.9471,-.1707,.473;-2.0816,-.2059,-.2216;3.362,-2.185,.9245;3.7599,-2.3246,-.8137;2.0888,-2.6318,-.2606;3.8347,2.1158,.1462;2.8474,2.5946,1.5686;2.6893,3.4821,.0249;-.9355,-.0746,1.5521; 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 CONF9 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 56 969.8061645356 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 -0.0148848846 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.952707 0.000000 5.287780 4.561013 0.000000 6.435254 5.124013 1.586430 0.000000 5.721078 4.830051 1.585591 2.491015 0.000000 3.959249 2.982808 1.628369 2.493667 2.482258 0.000000 5.499800 5.505799 1.483426 2.617491 2.621913 2.609059 0.000000 6.929002 5.705520 2.651455 1.459368 3.888247 3.249155 3.164077 0.000000 7.006139 6.265882 2.651322 3.253083 1.459891 3.890341 3.214100 4.595631 0.000000 2.678988 2.704768 2.626324 3.787798 3.320846 1.372164 3.050290 4.401278 4.669558 0.000000 1.742328 1.737141 3.832169 4.826045 4.302083 2.343212 4.380712 5.400699 5.696304 1.330749 0.000000 7.295755 6.462195 2.922881 2.099651 4.242581 3.794830 2.907606 1.090696 4.743276 4.778049 5.904560 0.000000 7.834830 6.312215 3.519917 2.040319 4.512315 4.098208 4.160757 1.087794 5.084858 5.333920 6.242052 1.788551 0.000000 6.302289 5.080020 2.931417 2.099089 4.301282 2.970435 3.445379 1.091572 5.256359 3.976421 4.824856 1.795856 1.786812 0.000000 7.793942 6.793663 2.953570 3.003476 2.099010 4.322831 3.573379 4.252334 1.091298 5.310425 6.366224 4.396181 4.543629 5.074783 0.000000 7.079979 6.777896 2.903242 3.749908 2.101265 4.249436 2.928732 4.931066 1.090912 4.821302 5.944946 4.850217 5.541371 5.588968 1.796481 0.000000 7.282301 6.476932 3.518004 4.130781 2.039734 4.494065 4.177630 5.537582 1.087697 5.173681 6.035214 5.777394 5.963894 6.149963 1.787045 1.787586 0.000000 2.856505 3.712862 2.796285 4.156092 3.574076 2.106649 2.664877 4.694179 4.728246 1.083437 2.115879 4.828699 5.718927 4.355652 5.434053 4.629724 5.302909 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:-3.6192,-.7442,-.8222;-2.5399,.9603,1.3339;1.6005,-.1377,-.2327;2.4525,1.1311,.1929;1.7959,-1.1388,.9813;.0797,.3816,.0301;1.8251,-.6713,-1.5984;2.6237,2.2603,-.7156;3.0091,-1.9411,1.1064;-1.0049,-.2252,-.5514;-2.2262,-.0244,-.0624;3.1199,1.9319,-1.6297;3.2482,2.9724,-.1806;1.6533,2.7064,-.941;3.87,-1.2897,1.266;3.1467,-2.554,.2145;2.85,-2.5732,1.9772;-.8289,-.8398,-1.4261; 1.1865615 0.3463007 0.3301522 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= 9.12D-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= 577 577 577 577 577 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -1719.56592803626 -1719.64710573743 -0.081177701169 -1719.64658659928 0.000519138153 -1719.64891354686 -0.002326947579 -1719.64899678908 -0.000083242219 -1719.64900449639 -0.000007707310 -1719.64900571310 -0.000001216711 -1719.64900575663 -0.000000043534 -1719.64900576222 -0.000000005591 -1719.64900576266 -0.000000000432 -1719.64900576264 0.000000000015 -1719.64900576276 -0.000000000116 -1719.64900576 12 1.714911706863e+03 -6.013863167264e+03 1.609506415597e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549059795 LenY= 7548720489 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. PT1543.400S 2024-09-19T16:41:30.000 -101.57724 -101.57714 -77.19950 -19.19313 -19.17133 -19.17132 -19.10691 -10.28994 -10.26283 -10.22852 -10.22805 -9.49128 -9.49127 -7.25562 -7.25551 -7.24634 -7.24617 -7.24613 -7.24603 -6.67537 -4.83874 -4.83777 -4.83592 -1.12449 -1.07208 -1.05064 -0.98584 -0.92374 -0.84852 -0.77351 -0.73165 -0.70738 -0.62631 -0.57718 -0.55445 -0.53327 -0.51270 -0.48696 -0.47694 -0.46966 -0.45886 -0.45654 -0.44350 -0.43716 -0.39930 -0.39151 -0.37547 -0.36579 -0.35489 -0.34811 -0.34290 -0.34186 -0.32866 -0.32296 -0.31689 -0.25523 -0.02271 -0.02089 -0.00938 0.01057 0.01584 0.01919 0.02598 0.02953 0.04256 0.05111 0.05280 0.06158 0.06601 0.07088 0.07687 0.08085 0.08571 0.08810 0.09686 0.09960 0.10792 0.11300 0.11405 0.11751 0.12094 0.12530 0.12675 0.13749 0.14354 0.14595 0.14787 0.15452 0.16280 0.16582 0.17250 0.18207 0.18691 0.19016 0.19656 0.19968 0.20788 0.21781 0.22110 0.22852 0.23590 0.24150 0.24638 0.25067 0.25428 0.26530 0.27313 0.28190 0.28735 0.29149 0.29630 0.29981 0.30593 0.31005 0.31752 0.32020 0.32418 0.32710 0.32968 0.34256 0.34823 0.35540 0.36202 0.36789 0.37254 0.37878 0.38530 0.39511 0.39928 0.40067 0.40193 0.41152 0.42589 0.42804 0.43899 0.44099 0.44555 0.46833 0.47124 0.48302 0.48842 0.49182 0.49766 0.50929 0.51248 0.51710 0.52806 0.53696 0.56272 0.56843 0.57593 0.59298 0.59988 0.60363 0.61334 0.61963 0.62992 0.64143 0.65366 0.66084 0.66542 0.67222 0.68177 0.69297 0.70375 0.71397 0.72098 0.72996 0.74281 0.76486 0.77186 0.78277 0.79649 0.80648 0.80927 0.82056 0.83945 0.84034 0.84996 0.85614 0.88338 0.89615 0.90936 0.91046 0.92432 0.94388 0.94992 0.95603 0.97035 0.97789 0.99064 0.99849 1.00405 1.01516 1.03050 1.03475 1.03973 1.06118 1.06884 1.08220 1.08782 1.09278 1.10252 1.10989 1.11380 1.11978 1.12859 1.13013 1.14030 1.14732 1.14846 1.15318 1.15726 1.16599 1.17578 1.18118 1.18670 1.20311 1.20629 1.21356 1.22886 1.24055 1.24768 1.25311 1.26017 1.26895 1.27400 1.28688 1.30288 1.31409 1.32359 1.32998 1.33849 1.34974 1.36097 1.36197 1.37169 1.38247 1.38962 1.41059 1.42994 1.44361 1.45358 1.47231 1.48846 1.49972 1.53272 1.54313 1.54658 1.57755 1.58656 1.59605 1.63599 1.72582 1.74363 1.77340 1.78136 1.78918 1.81790 1.82486 1.85519 1.87855 1.88039 1.88974 1.90886 1.93832 1.95291 1.95569 1.99307 1.99755 2.01232 2.02369 2.03323 2.03517 2.04420 2.04630 2.05076 2.05523 2.06028 2.07114 2.07745 2.08928 2.10487 2.12006 2.14348 2.14999 2.16607 2.18773 2.20534 2.22163 2.22758 2.24749 2.25203 2.26515 2.30402 2.31985 2.34964 2.35351 2.37614 2.39711 2.42779 2.43019 2.46102 2.49944 2.55439 2.56950 2.64812 2.69717 2.72033 2.73360 2.75141 2.76142 2.78577 2.80077 2.80329 2.80926 2.84914 2.89056 2.91605 2.92341 2.93497 2.94354 2.95704 2.98168 2.99885 3.00682 3.02678 3.03311 3.04988 3.08902 3.11644 3.13557 3.25098 3.27593 3.29060 3.29410 3.30214 3.31108 3.33642 3.35476 3.36687 3.42526 3.46713 3.47346 3.49086 3.50303 3.51321 3.53554 3.54120 3.54989 3.55859 3.57459 3.58018 3.58572 3.60432 3.62950 3.63467 3.66975 3.69546 3.70255 3.70927 3.74987 3.76893 3.78232 3.79505 3.82774 3.84971 3.86905 3.92629 3.95809 4.03489 4.15024 4.15848 4.23095 4.23447 4.24190 4.25394 4.26652 4.28997 4.32464 4.32888 4.34484 4.39866 4.40165 4.41954 4.43526 4.45308 4.46806 4.47713 4.49783 4.50565 4.59216 4.69191 4.72439 4.75318 4.89497 5.00632 5.02187 5.03661 5.05560 5.06623 5.07994 5.10774 5.12216 5.12863 5.14438 5.15232 5.16047 5.17004 5.18571 5.19347 5.22351 5.23507 5.23886 5.24539 5.26076 5.26703 5.28288 5.28903 5.30663 5.36125 5.38198 5.39847 5.41420 5.43562 5.46625 5.50509 5.51564 5.54474 5.56851 5.58182 5.60444 5.66414 5.69956 5.73164 5.74583 5.76174 5.80196 5.80466 5.81491 5.83468 5.85214 5.88146 5.90217 5.96364 6.00582 6.10938 6.26777 6.35293 6.36198 6.46159 6.49739 6.69920 7.09504 7.13412 7.19198 7.26003 7.26592 7.28634 7.32625 7.34215 7.43329 7.55410 7.76810 7.86211 7.90787 7.91534 7.91981 7.92876 8.09971 8.10161 8.16514 8.22306 8.44239 9.99126 10.01141 14.12207 14.19602 14.21022 14.33177 14.35373 14.36251 14.38010 14.39083 14.39649 14.41802 14.43915 14.45988 14.47406 14.50088 14.51036 14.51651 14.64106 14.79833 14.83179 14.87649 14.88285 14.94825 15.10140 23.97620 24.24668 24.25693 25.67707 25.84643 25.99031 26.44638 26.51571 27.62392 28.15510 50.11506 50.12866 50.13180 50.15404 164.57445 215.99889 216.01434 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 -0.239146 -0.208597 0.955159 -0.494873 -0.479259 -0.427798 -0.613421 -0.108350 -0.110401 0.537993 -0.082081 0.179429 0.166315 0.180450 0.179161 0.181710 0.165879 0.217828 -0.00000 3.4740 0.8250 0.9763 3.7017 -77.9638 -74.6476 -89.1137 2.1453 6.6969 -6.7118 2.6112 5.9275 -8.5387 2.1453 6.6969 -6.7118 67.3917 8.8958 16.3951 35.2416 -2.7185 13.5385 -4.9754 3.7548 2.9443 -23.0014 -2952.0289 -646.4884 -522.2347 2.5997 56.9223 14.8323 -22.1621 24.5260 -9.2965 -533.6504 -595.2957 -188.3593 -42.7771 9.3544 1.1114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-09-19T00:00:00.000 0 Single Point dichlorvos CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1719.6490058 RMSD=2.424e-09 Dipole=1.4260038,0.0441923,-0.2925512 Quadrupole=3.0728148,6.1596279,-9.2324427,0.5076725,-3.6792024,1.9685463 PG=C01 [X(C4H7Cl2O4P1)] 0 -3.6229552815 -0.1059589203 0.5846394331 0 -2.131869323 -0.3654934943 -1.9506675674 0 1.6580148277 0.1572052235 0.5325563739 0 2.7241275873 -0.6325960788 -0.3371431335 0 1.7921151187 1.6503226912 0.0161114243 0 0.2593623945 -0.2933764614 -0.1691086905 0 1.6915927037 -0.061712698 1.9993553932 0 2.9943767919 -2.045775711 -0.0929235692 0 2.8747370695 2.5122949469 0.481101889 0 -0.9470780388 -0.1706952229 0.4729850603 0 -2.0816272809 -0.2058912591 -0.2216033584 0 3.3620373112 -2.1850063999 0.9244547944 0 3.7599160312 -2.3246233022 -0.8136805055 0 2.0888380633 -2.6317784741 -0.260643122 0 3.8347185877 2.1158355029 0.14616061 0 2.8473519912 2.5946202477 1.5685585203 0 2.6892706619 3.4821381569 0.0249313083 0 -0.935449745 -0.0745523036 1.5520851427