Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization dichlorvos CONF8 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:-3.2115,-.3612,-1.3248;-1.9594,-1.5798,.9957;1.4947,.6727,.4929;1.7566,-.6431,-.3566;1.6116,1.8134,-.5972;-.0928,.7003,.8034;2.2546,.8074,1.745;2.0141,-1.8948,.2962;2.8765,2.1442,-1.1889;-1.0399,.6397,-.1713;-1.952,-.3229,-.1646;2.2761,-2.6048,-.4837;1.1274,-2.252,.8202;2.8431,-1.8133,.9984;2.7145,3.031,-1.7955;3.2325,1.3341,-1.8247;3.6228,2.3664,-.426;-1.056,1.4283,-.9147; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488872/Gau-388439.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488872/" 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 CONF8 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 1.7128 1.7106 1.5879 1.5822 1.6178 1.4708 1.435 1.4351 1.3605 1.0867 1.0902 1.0895 1.0866 1.0896 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 10 102.5094 106.18 116.4939 101.0954 118.8406 109.998 120.5954 121.0215 123.0166 106.6598 111.0119 111.3781 109.0853 109.1429 109.4866 106.6686 110.9238 111.2173 109.2527 109.056 109.6471 120.5007 117.9896 121.4274 116.0921 121.237 122.6676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 167.0088 -87.3491 35.5048 -69.9705 -179.5053 60.1076 -55.4081 51.2541 177.7292 -173.3773 67.9011 -54.3826 -172.6601 68.4599 -53.8547 122.3828 -60.8686 176.1173 -3.1913 -0.5179 -179.8266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 500 319 999.4597927332 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= 1.77D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Berny optimization. local minimum Step number 21 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00397 0.00466 0.01741 0.02319 0.02837 0.03254 0.03575 0.04849 0.10239 0.10341 0.10728 0.10815 0.12148 0.13277 0.14420 0.15087 0.15493 0.15960 0.15998 0.16078 0.16326 0.16673 0.18177 0.21754 0.22381 0.22581 0.24834 0.25109 0.25432 0.26588 0.32073 0.34158 0.34798 0.34844 0.34962 0.35160 0.35322 0.35457 0.35668 0.36814 0.40451 0.47099 0.52155 0.54148 0.55023 0.70259 0.86712 -3.25062490e-09 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 3.29024 3.28007 3.01347 2.99734 3.07213 2.79598 2.75539 2.75735 2.60172 2.05595 2.06300 2.06100 2.05554 2.06153 2.06196 2.51471 2.04739 1.78982 1.85348 2.03343 1.77031 2.07140 1.91663 2.11170 2.12583 2.13493 1.84263 1.92218 1.91942 1.92097 1.92656 1.93029 1.84165 1.91584 1.92135 1.92582 1.92245 1.93463 2.09973 2.04873 2.13389 2.02598 2.10816 2.14898 3.02963 -1.40304 0.73738 -1.14817 -3.06222 1.12097 -0.86125 1.00331 -3.07387 3.11502 1.04186 -1.08981 -3.07347 1.13465 -0.99955 2.32108 -0.86357 3.08202 -0.04746 -0.01436 3.13935 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00015 0.00025 -0.00002 0.00022 -0.00011 0.00006 -0.00011 -0.00029 0.00011 0.00004 0.00007 0.00001 0.00003 0.00008 0.00005 -0.00000 0.00004 -0.00004 -0.00008 0.00001 -0.00018 -0.00011 0.00036 0.00053 -0.00036 0.00002 0.00002 0.00022 -0.00025 -0.00008 0.00019 -0.00010 0.00010 0.00029 -0.00011 -0.00015 -0.00001 -0.00010 0.00023 -0.00027 0.00004 0.00005 -0.00002 -0.00002 -0.00309 -0.00333 -0.00292 -0.00487 -0.00472 -0.00497 0.00451 0.00437 0.00432 -0.00723 -0.00726 -0.00711 -0.00339 -0.00342 -0.00341 -0.00829 -0.00834 -0.00002 -0.00015 0.00004 -0.00010 -0.00016 -0.00025 -0.00002 -0.00022 0.00009 -0.00005 0.00010 0.00029 -0.00009 -0.00005 -0.00008 -0.00001 -0.00004 -0.00009 -0.00005 -0.00001 -0.00004 0.00005 0.00014 -0.00003 0.00017 0.00011 -0.00039 -0.00048 0.00042 -0.00001 -0.00003 -0.00022 0.00026 0.00009 -0.00021 0.00010 -0.00011 -0.00028 0.00010 0.00016 0.00002 0.00011 -0.00024 0.00025 -0.00001 -0.00006 0.00003 0.00003 0.00315 0.00339 0.00298 0.00547 0.00525 0.00556 -0.00458 -0.00442 -0.00439 0.00781 0.00783 0.00768 0.00300 0.00302 0.00301 0.00808 0.00807 0.00001 0.00017 0.00002 0.00018 -0.00001 -0.00000 -0.00004 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00006 -0.00001 -0.00001 -0.00000 -0.00003 0.00005 0.00006 0.00002 -0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00005 0.00006 0.00006 0.00060 0.00053 0.00059 -0.00007 -0.00005 -0.00008 0.00058 0.00057 0.00057 -0.00039 -0.00039 -0.00039 -0.00021 -0.00027 -0.00001 0.00001 0.00006 0.00008 3.29023 3.28007 3.01344 2.99734 3.07210 2.79598 2.75538 2.75735 2.60174 2.05595 2.06299 2.06100 2.05553 2.06153 2.06196 2.51470 2.04738 1.78983 1.85354 2.03341 1.77030 2.07140 1.91660 2.11175 2.12589 2.13495 1.84263 1.92218 1.91944 1.92098 1.92655 1.93029 1.84164 1.91585 1.92133 1.92583 1.92246 1.93464 2.09972 2.04871 2.13391 2.02597 2.10817 2.14899 3.02968 -1.40298 0.73744 -1.14758 -3.06169 1.12156 -0.86133 1.00327 -3.07395 3.11561 1.04243 -1.08924 -3.07386 1.13426 -0.99994 2.32087 -0.86384 3.08201 -0.04744 -0.01430 3.13943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001388 0.000440 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.176156e-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 1.7411 1.7357 1.5947 1.5861 1.6257 1.4796 1.4581 1.4591 1.3768 1.088 1.0917 1.0906 1.0877 1.0909 1.0911 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 10 102.5489 106.1966 116.5067 101.4312 118.6825 109.8149 120.9916 121.8012 122.3225 105.5748 110.1331 109.9746 110.0636 110.3838 110.5976 105.5188 109.7696 110.0852 110.3415 110.1483 110.8464 120.3055 117.3835 122.2629 116.0802 120.7888 123.1276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 173.5848 -80.3885 42.2488 -65.7854 -175.4523 64.227 -49.3461 57.4856 -176.1198 178.4778 59.6942 -62.4417 -176.0968 65.0107 -57.2698 132.9881 -49.4789 176.5868 -2.7191 -0.8226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0167463631 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:-3.2115,-.3612,-1.3248;-1.9594,-1.5798,.9957;1.4947,.6727,.4929;1.7566,-.6431,-.3566;1.6116,1.8134,-.5973;-.0928,.7003,.8034;2.2546,.8074,1.745;2.0141,-1.8948,.2962;2.8765,2.1442,-1.1889;-1.0399,.6397,-.1713;-1.952,-.3229,-.1646;2.2761,-2.6048,-.4837;1.1273,-2.252,.8202;2.8431,-1.8133,.9984;2.7145,3.031,-1.7955;3.2325,1.3341,-1.8247;3.6228,2.3664,-.426;-1.056,1.4283,-.9147; 0.000000 2.904689 0.000000 5.149872 4.154198 0.000000 5.069391 4.063876 1.587925 0.000000 5.340432 5.177182 1.582201 2.472498 0.000000 3.922023 2.952926 1.617831 2.563321 2.471022 0.000000 6.377099 4.900801 1.470846 2.601677 2.629048 2.531469 0.000000 5.682045 4.046864 2.626831 1.434989 3.835471 3.380881 3.075476 0.000000 6.584778 6.482809 2.627403 3.117033 1.435101 3.856319 3.283576 4.388941 0.000000 2.654799 2.670820 2.620449 3.082317 2.930821 1.360451 3.815023 3.996136 4.317159 0.000000 1.712839 1.710590 3.647369 3.727372 4.177328 2.332494 4.756008 4.291028 5.518185 1.326057 0.000000 5.987839 4.602009 3.507963 2.033269 4.469302 4.265126 4.075548 1.086683 4.838469 4.649748 4.815133 0.000000 5.196288 3.163985 2.965768 2.090336 4.332565 3.194496 3.389050 1.090165 5.140307 3.747276 3.764802 1.773148 0.000000 6.645554 4.808161 2.872946 2.094275 4.149204 3.869808 2.787785 1.089495 4.521907 4.739551 5.154295 1.773236 1.779854 0.000000 6.844377 7.134095 3.505189 4.060396 2.033399 4.479688 4.206127 5.397146 1.086575 4.738370 5.973638 5.803032 6.105001 5.593765 0.000000 6.681961 6.587963 2.971316 2.871013 2.088955 4.285611 3.738565 4.050732 1.089639 4.633554 5.690390 4.269404 4.928211 4.245943 1.774473 0.000000 7.413131 6.982427 2.870836 3.541768 2.092842 4.253592 3.002660 4.611603 1.090045 4.978693 6.195047 5.150633 5.395323 4.484064 1.772639 1.781635 0.000000 2.831376 3.676167 3.009702 3.537334 2.713853 2.099926 4.291804 4.683396 4.006529 1.083881 2.105250 5.249186 4.617494 5.419468 4.190561 4.384975 4.796831 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:-3.2892,-1.2395,.4852;-2.3485,1.3711,-.3735;1.6088,.1075,-.361;1.3688,.6617,1.1075;2.0171,-1.3981,-.0967;.1422,-.0784,-1.0181;2.4543,.9276,-1.2419;1.2476,2.0716,1.3453;3.2774,-1.7279,.5052;-.8369,-.8296,-.4454;-2.0103,-.2901,-.1449;1.21,2.2037,2.4233;.3306,2.4648,.9059;2.1035,2.6164,.9483;3.3727,-2.8092,.4564;3.3055,-1.4115,1.5476;4.1053,-1.2728,-.0384;-.6453,-1.8858,-.2948; 1.2116754 0.4184893 0.3624726 -101.58118 -101.58025 -77.21721 -19.19194 -19.17468 -19.17341 -19.11048 -10.29289 -10.26092 -10.22917 -10.22706 -9.49602 -9.49523 -7.26098 -7.26009 -7.25046 -7.25040 -7.24989 -7.24945 -6.69808 -4.86084 -4.85991 -4.85852 -1.13884 -1.08291 -1.06338 -1.00069 -0.93951 -0.85788 -0.77627 -0.73969 -0.71221 -0.63688 -0.58260 -0.56047 -0.54264 -0.51984 -0.50143 -0.48788 -0.47160 -0.46111 -0.45858 -0.45133 -0.43497 -0.41423 -0.38449 -0.36975 -0.36636 -0.35916 -0.34831 -0.34572 -0.34348 -0.33056 -0.32562 -0.31959 -0.26038 -0.02400 -0.01164 -0.00463 0.01390 0.01799 0.01993 0.02872 0.03726 0.04044 0.05478 0.05775 0.06283 0.06740 0.07876 0.08200 0.08711 0.08905 0.09027 0.09326 0.10599 0.11027 0.11483 0.11871 0.12072 0.12595 0.12899 0.13223 0.14188 0.14651 0.15756 0.15983 0.16380 0.17245 0.17986 0.18591 0.19051 0.20053 0.20531 0.21214 0.21967 0.22391 0.23644 0.24449 0.25748 0.26306 0.26746 0.27264 0.27369 0.28607 0.28795 0.29823 0.30145 0.30969 0.31808 0.32358 0.32685 0.33921 0.34468 0.35717 0.36729 0.37955 0.39919 0.41297 0.42578 0.42933 0.43694 0.44942 0.45995 0.46696 0.47080 0.47820 0.48788 0.50239 0.50840 0.51791 0.52289 0.55409 0.56033 0.56877 0.57965 0.61472 0.62703 0.63711 0.64569 0.65693 0.67488 0.68630 0.69271 0.71307 0.72657 0.73300 0.75682 0.76559 0.80136 0.81783 0.84802 0.86724 0.88729 0.90023 0.91278 0.92362 0.92802 0.93191 0.94209 0.97443 0.98832 0.99373 1.01193 1.02223 1.03099 1.04412 1.05493 1.05835 1.07884 1.12122 1.14978 1.15290 1.17035 1.17296 1.19572 1.20768 1.22048 1.23311 1.24653 1.25276 1.28311 1.29219 1.34605 1.37934 1.41449 1.45554 1.45666 1.48730 1.53549 1.54897 1.55218 1.56694 1.57458 1.57859 1.60137 1.61360 1.62652 1.65632 1.67848 1.68593 1.69288 1.70324 1.72745 1.73191 1.76376 1.80133 1.83134 1.85486 1.88076 1.92204 1.94619 2.00540 2.02255 2.04616 2.12166 2.13451 2.15522 2.17576 2.18395 2.24646 2.25446 2.28205 2.31370 2.36930 2.42441 2.43794 2.46638 2.47332 2.48886 2.49960 2.50612 2.51225 2.53650 2.55431 2.61298 2.61591 2.62890 2.65883 2.69610 2.77061 2.77915 2.81478 2.82778 2.84563 2.85826 2.86880 2.90293 2.95180 2.97289 3.00080 3.02518 3.02772 3.08588 3.08908 3.10085 3.11262 3.13586 3.16371 3.20223 3.30996 3.36026 3.44124 3.45348 3.60199 3.77924 3.78367 3.78944 3.80756 3.81257 3.97931 4.01848 4.04576 4.96910 4.98369 4.99697 5.03443 5.05716 5.06475 5.11985 5.14879 5.26428 5.46641 5.50677 5.57285 7.27404 9.74119 9.79042 13.93793 13.96339 14.10861 23.48129 23.90847 23.91753 24.15287 25.80193 25.86495 25.89630 25.98517 26.40530 26.49628 49.86884 49.87221 49.88642 49.93068 163.36398 215.72781 215.78314 1-A. 1.0482 -1.8220 4.3435 4.8254 -84.5665 -76.0168 -89.4924 -7.2832 10.3851 5.6329 -1.2079 7.3418 -6.1339 -7.2832 10.3851 5.6329 36.9185 3.9799 12.9831 11.7487 -34.7470 29.5757 -4.5965 0.0581 14.3976 8.8808 -2547.8260 -760.1634 -368.9800 -107.6587 63.9248 -25.5309 12.5403 21.7078 18.2607 -525.7547 -524.0294 -192.5441 3.3167 27.4005 -7.7418 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:-3.2079,-.5239,-1.3256;-2.1865,-1.3651,1.3109;1.5272,.7003,.5115;1.8439,-.5853,-.3772;1.654,1.8837,-.5369;-.0756,.6804,.7827;2.2521,.8094,1.7967;1.9721,-1.9048,.23;2.9273,2.2223,-1.164;-.9915,.507,-.2304;-1.9926,-.3583,-.0897;2.1579,-2.5892,-.5951;1.0455,-2.1755,.7398;2.8105,-1.9141,.9274;2.7278,3.1029,-1.7706;3.2599,1.3957,-1.7934;3.6716,2.4527,-.4002;-.8829,1.1274,-1.112; 0.000000 2.949833 0.000000 5.224417 4.323937 0.000000 5.140389 4.438681 1.594662 0.000000 5.482387 5.358970 1.586125 2.481501 0.000000 3.963155 2.986487 1.625700 2.575284 2.486119 0.000000 6.429419 4.966439 1.479567 2.614974 2.637729 2.542194 0.000000 5.582007 4.330566 2.657719 1.458087 3.878400 3.343933 3.146434 0.000000 6.723641 6.718990 2.661587 3.110547 1.459125 3.896680 3.349352 4.459615 0.000000 2.678492 2.703381 2.632848 3.042119 2.998022 1.376773 3.836884 3.848620 4.378423 0.000000 1.741119 1.735739 3.724443 3.853977 4.304044 2.348478 4.789559 4.267648 5.658526 1.330729 0.000000 5.795736 4.899483 3.527463 2.039985 4.501604 4.192529 4.156972 1.087964 4.905731 4.431528 4.739081 0.000000 5.008426 3.380643 2.924728 2.100855 4.298506 3.068356 3.388605 1.091691 5.148364 3.505195 3.635950 1.786164 0.000000 6.574949 5.041742 2.941887 2.098086 4.231428 3.883573 2.912922 1.090634 4.636501 4.653821 5.150283 1.788778 1.794159 0.000000 6.970254 7.321826 3.524510 4.040550 2.039983 4.499664 4.267584 5.445208 1.087742 4.790041 6.090019 5.840118 6.082221 5.697026 0.000000 6.762826 6.849953 2.966232 2.816937 2.096652 4.274761 3.774746 4.079891 1.090916 4.615994 5.793809 4.304630 4.906496 4.308041 1.788370 0.000000 7.552740 7.198681 2.915603 3.545543 2.100752 4.310658 3.089029 4.719446 1.091143 5.055639 6.331042 5.267867 5.442072 4.644652 1.786456 1.796634 0.000000 2.859700 3.712409 2.937133 3.302820 2.708990 2.107477 4.288316 4.375585 3.964672 1.083430 2.117519 4.829745 4.249269 5.201051 4.168188 4.207018 4.796520 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:-3.2811,-1.3081,.5325;-2.515,1.3309,-.5398;1.6491,.183,-.3419;1.4801,.5072,1.2103;2.1334,-1.3273,-.3277;.1449,.0334,-.9403;2.412,1.1659,-1.1426;1.1742,1.858,1.6661;3.4235,-1.7159,.2323;-.81,-.7577,-.3422;-2.0398,-.2903,-.1417;1.0882,1.7886,2.7484;.2289,2.1947,1.2361;1.9833,2.5359,1.392;3.5137,-2.7831,.0423;3.4341,-1.5196,1.3054;4.2278,-1.1756,-.2693;-.528,-1.772,-.0864; 1.1956684 0.3960211 0.3519151 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= 1.57D-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 4.12380261e-01 -7.16826754e-01 1.70885716e+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 -0.010466875 0.000255115 -0.010133881 -0.000336239 -0.010665373 0.009917716 -0.004868966 0.001939352 -0.003463094 0.000738838 0.003856072 -0.004951527 -0.006448599 0.000718637 0.001908609 0.005304744 0.001912763 0.008384919 0.005645465 0.000532723 0.007966503 0.002575720 -0.012985335 0.004416843 0.011123273 0.004310669 -0.006278632 -0.005647682 0.004478903 -0.008757226 0.004269384 0.003261908 0.000753845 -0.000045790 0.000002725 -0.002170093 -0.002103048 0.000932701 0.000317705 0.001251983 0.002049984 0.000431423 -0.001614201 0.001118200 -0.000471723 -0.001012491 -0.002356534 -0.000569040 -0.000117418 0.000121129 0.002239078 0.001751901 0.000516361 0.000458576 0.012985335 0.004939650 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1719.56412700464 -1719.56420939263 -0.000082387984 -1719.56420986585 -0.000000473220 -1719.56421028639 -0.000000420548 -1719.56421030445 -0.000000018062 -1719.56421031171 -0.000000007255 -1719.56421031199 -0.000000000282 -1719.56421031209 -0.000000000102 -1719.56421031208 0.000000000015 -1719.56421031 9 1.715190722823e+03 -6.047398194398e+03 1.625703097069e+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) PT8201.500S 2024-09-19T16:17:34.000 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 0.365236 0.396390 0.718289 -0.307718 -0.351697 -0.181847 -0.374313 -0.312991 -0.305432 -0.831702 -0.179962 0.182617 0.190642 0.193617 0.185976 0.187846 0.193132 0.231917 -0.00000 -101.58208 -101.58154 -77.21844 -19.19317 -19.17380 -19.17214 -19.11027 -10.29736 -10.26559 -10.23199 -10.23018 -9.49622 -9.49578 -7.26132 -7.26081 -7.25065 -7.25063 -7.25042 -7.25004 -6.69853 -4.86143 -4.86045 -4.85890 -1.13232 -1.07615 -1.05539 -0.99642 -0.93106 -0.85426 -0.77533 -0.73760 -0.71188 -0.63322 -0.58236 -0.55777 -0.53775 -0.51717 -0.49418 -0.48498 -0.46995 -0.45833 -0.45541 -0.44710 -0.43472 -0.41062 -0.38321 -0.37201 -0.36999 -0.35868 -0.34804 -0.34695 -0.34404 -0.33053 -0.32639 -0.31657 -0.26208 -0.02579 -0.01995 -0.00961 0.01056 0.01623 0.01906 0.02609 0.03517 0.04040 0.05321 0.05779 0.06066 0.06517 0.07604 0.07962 0.08567 0.08661 0.08928 0.09396 0.10286 0.10887 0.11332 0.11640 0.11961 0.12428 0.12841 0.13055 0.14035 0.14733 0.15314 0.15878 0.16054 0.16934 0.17226 0.18429 0.18864 0.19945 0.20150 0.21356 0.21644 0.22336 0.23251 0.24172 0.25409 0.25890 0.26252 0.26776 0.27476 0.28234 0.28835 0.29521 0.30103 0.31669 0.31969 0.32158 0.32839 0.33639 0.34406 0.35492 0.36793 0.37982 0.39323 0.41191 0.42355 0.42946 0.43726 0.44651 0.46225 0.46862 0.47258 0.48062 0.48796 0.49437 0.51031 0.51455 0.51726 0.54527 0.54889 0.56220 0.57894 0.60860 0.63091 0.64123 0.64374 0.65369 0.66789 0.69131 0.69743 0.71260 0.72684 0.73707 0.75368 0.76546 0.80494 0.81250 0.84723 0.86685 0.88476 0.89135 0.90766 0.92101 0.92402 0.93225 0.93908 0.96502 0.97981 0.99300 1.00483 1.01216 1.03207 1.04609 1.04774 1.05444 1.07180 1.12238 1.14931 1.15792 1.16216 1.16946 1.18537 1.20182 1.22215 1.23090 1.24727 1.25483 1.28380 1.28607 1.34817 1.38106 1.39108 1.44435 1.44723 1.47749 1.53161 1.54178 1.55254 1.56111 1.56571 1.57630 1.59044 1.60532 1.62446 1.65342 1.67384 1.68031 1.68336 1.69458 1.72326 1.73990 1.75952 1.78749 1.82705 1.84090 1.88141 1.90911 1.93214 1.98630 1.99830 2.03569 2.12013 2.13178 2.15477 2.16895 2.17853 2.24315 2.24791 2.27771 2.29763 2.35875 2.42546 2.43646 2.46750 2.47067 2.48606 2.50100 2.50358 2.51248 2.54328 2.54950 2.60995 2.61633 2.62623 2.64691 2.69559 2.75243 2.75915 2.81371 2.83264 2.84571 2.85313 2.86098 2.89446 2.94616 2.96150 2.99076 3.01245 3.01623 3.05409 3.06734 3.07835 3.09326 3.11499 3.14404 3.17880 3.27394 3.33859 3.43546 3.44510 3.58980 3.76988 3.77976 3.78417 3.80279 3.80734 3.95789 4.00078 4.02839 4.96589 4.98237 4.99460 5.03030 5.05549 5.06149 5.11831 5.14636 5.25237 5.43302 5.46900 5.54721 7.26521 9.73281 9.77529 13.92812 13.95991 14.09496 23.46705 23.89581 23.90617 24.13288 25.79882 25.85807 25.87743 25.96822 26.40801 26.47016 49.86255 49.87051 49.88234 49.92776 163.35297 215.71952 215.76630 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 0.368561 0.392171 0.729984 -0.333273 -0.350005 -0.185610 -0.383173 -0.307103 -0.298902 -0.942896 -0.085297 0.187000 0.194799 0.197169 0.189263 0.192781 0.196093 0.238437 -0.00000 5.06390410e-01 -9.58932073e-01 1.82216433e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2871 -2.4374 4.6315 5.3896 -83.8683 -78.5765 -88.0481 -9.5378 8.9105 6.8920 -0.3707 4.9211 -4.5505 -9.5378 8.9105 6.8920 48.1943 -2.5375 14.6121 8.4591 -39.7122 23.3732 -2.9315 2.9760 15.8808 12.5567 -2635.6490 -743.0010 -398.5626 -131.3361 44.6868 -40.0676 14.0746 20.4033 22.3581 -543.7118 -549.6589 -194.4125 10.2991 27.8446 -4.5555 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1719.5642103 6.371E-9 1.128E-5 0.6026226,5.1272261,-5.7298487,-1.1511143,-7.7927431,-6.4099854 C01 [X(C4H7Cl2O4P1)] 0.7397207 -0.3580856 -1.9547002 0.000005781 0.000007548 -0.000002862 -0.000007287 0.000021293 -0.000005077 -0.000010328 -0.000018258 -0.000032914 -0.000010040 0.000015530 0.000023838 0.000009133 -0.000001177 0.000008007 0.000012273 0.000013229 -0.000005481 -0.000001111 0.000007788 0.000008413 -0.000005032 -0.000000553 0.000013247 0.000009499 -0.000013163 -0.000012697 -0.000002326 0.000004180 -0.000011307 -0.000010018 0.000004628 -0.000005240 -0.000006630 -0.000005671 0.000019219 -0.000009894 0.000003465 0.000012828 -0.000009966 -0.000000243 0.000016089 0.000013576 -0.000015068 -0.000011752 0.000008558 -0.000015563 0.000000507 0.000007087 -0.000009132 -0.000005170 0.000006726 0.000001167 -0.000009648 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:-3.2079,-.5239,-1.3256;-2.1865,-1.3651,1.3109;1.5272,.7003,.5115;1.8439,-.5853,-.3772;1.654,1.8837,-.5369;-.0756,.6804,.7827;2.2521,.8094,1.7967;1.9721,-1.9048,.23;2.9273,2.2223,-1.164;-.9915,.507,-.2304;-1.9926,-.3583,-.0897;2.1579,-2.5892,-.5951;1.0455,-2.1755,.7398;2.8105,-1.9141,.9274;2.7278,3.1029,-1.7706;3.2599,1.3957,-1.7934;3.6716,2.4527,-.4002;-.8829,1.1274,-1.112; Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization dichlorvos CONF8 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:-3.2079,-.5239,-1.3256;-2.1865,-1.3651,1.3109;1.5272,.7003,.5115;1.8439,-.5853,-.3772;1.654,1.8837,-.5369;-.0756,.6804,.7827;2.2521,.8094,1.7967;1.9721,-1.9048,.23;2.9273,2.2223,-1.164;-.9915,.507,-.2304;-1.9926,-.3583,-.0897;2.1579,-2.5892,-.5951;1.0455,-2.1755,.7398;2.8105,-1.9141,.9274;2.7278,3.1029,-1.7706;3.2599,1.3957,-1.7934;3.6716,2.4527,-.4002;-.8829,1.1274,-1.112; Optimization dichlorvos CONF8 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 1.7411 1.7357 1.5947 1.5861 1.6257 1.4796 1.4581 1.4591 1.3768 1.088 1.0917 1.0906 1.0877 1.0909 1.0911 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 10 102.5489 106.1966 116.5067 101.4312 118.6825 109.8149 120.9916 121.8012 122.3225 105.5748 110.1331 109.9746 110.0636 110.3838 110.5976 105.5188 109.7696 110.0852 110.3415 110.1483 110.8464 120.3055 117.3835 122.2629 116.0802 120.7888 123.1276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 173.5848 -80.3885 42.2488 -65.7854 -175.4523 64.227 -49.3461 57.4856 -176.1198 178.4778 59.6942 -62.4417 -176.0968 65.0107 -57.2698 132.9881 -49.4789 176.5868 -2.7191 -0.8226 179.8716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00112 0.00228 0.00300 0.00346 0.00477 0.00956 0.02532 0.03551 0.05617 0.08338 0.08373 0.08387 0.08394 0.10419 0.10940 0.11759 0.12004 0.12260 0.13239 0.13414 0.13678 0.14226 0.14785 0.17906 0.18749 0.18876 0.19014 0.19107 0.19414 0.19968 0.21801 0.27121 0.27584 0.30951 0.31546 0.32509 0.33933 0.33943 0.34412 0.34428 0.35430 0.35494 0.36167 0.37555 0.40607 0.41359 0.61809 0.62787 Angle between quadratic step and forces= 73.50 degrees. 1 2 0.00077170 0.00000042 0.00000025 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 3.29024 3.28007 3.01347 2.99734 3.07213 2.79598 2.75539 2.75735 2.60172 2.05595 2.06300 2.06100 2.05554 2.06153 2.06196 2.51471 2.04739 1.78982 1.85348 2.03343 1.77031 2.07140 1.91663 2.11170 2.12583 2.13493 1.84263 1.92218 1.91942 1.92097 1.92656 1.93029 1.84165 1.91584 1.92135 1.92582 1.92245 1.93463 2.09973 2.04873 2.13389 2.02598 2.10816 2.14898 3.02963 -1.40304 0.73738 -1.14817 -3.06222 1.12097 -0.86125 1.00331 -3.07387 3.11502 1.04186 -1.08981 -3.07347 1.13465 -0.99955 2.32108 -0.86357 3.08202 -0.04746 -0.01436 3.13935 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00009 -0.00001 -0.00003 0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00004 0.00006 -0.00002 -0.00003 -0.00001 -0.00004 0.00012 0.00007 0.00001 -0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00003 -0.00000 0.00001 0.00000 -0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00078 -0.00078 -0.00079 0.00121 0.00114 0.00122 0.00020 0.00025 0.00020 0.00101 0.00101 0.00100 -0.00080 -0.00081 -0.00080 -0.00046 -0.00046 -0.00002 -0.00004 -0.00001 -0.00003 -0.00003 -0.00002 -0.00009 -0.00001 -0.00003 0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00004 0.00006 -0.00002 -0.00003 -0.00001 -0.00004 0.00012 0.00007 0.00001 -0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00003 -0.00000 0.00001 0.00000 -0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00078 -0.00078 -0.00079 0.00121 0.00114 0.00122 0.00020 0.00025 0.00020 0.00101 0.00101 0.00100 -0.00080 -0.00081 -0.00080 -0.00046 -0.00046 -0.00002 -0.00004 -0.00001 -0.00003 3.29021 3.28005 3.01338 2.99734 3.07209 2.79600 2.75538 2.75735 2.60174 2.05595 2.06300 2.06100 2.05553 2.06153 2.06196 2.51472 2.04739 1.78986 1.85354 2.03341 1.77028 2.07139 1.91659 2.11182 2.12590 2.13494 1.84262 1.92216 1.91944 1.92099 1.92655 1.93030 1.84165 1.91586 1.92132 1.92582 1.92246 1.93463 2.09972 2.04870 2.13392 2.02599 2.10817 2.14897 3.02885 -1.40382 0.73659 -1.14697 -3.06108 1.12219 -0.86105 1.00356 -3.07367 3.11603 1.04287 -1.08881 -3.07427 1.13385 -1.00035 2.32062 -0.86403 3.08200 -0.04749 -0.01437 3.13932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.002454 0.000772 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.609774e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 319 A 308 A 308 500 319 56 56 986.9519520641 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 -0.0164485913 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.949833 0.000000 5.224417 4.323937 0.000000 5.140389 4.438681 1.594662 0.000000 5.482387 5.358970 1.586125 2.481501 0.000000 3.963155 2.986487 1.625700 2.575284 2.486119 0.000000 6.429419 4.966439 1.479567 2.614974 2.637729 2.542194 0.000000 5.582007 4.330566 2.657719 1.458087 3.878400 3.343933 3.146434 0.000000 6.723641 6.718990 2.661587 3.110547 1.459125 3.896680 3.349352 4.459615 0.000000 2.678492 2.703381 2.632848 3.042119 2.998022 1.376773 3.836884 3.848620 4.378423 0.000000 1.741119 1.735739 3.724443 3.853977 4.304044 2.348478 4.789559 4.267648 5.658526 1.330729 0.000000 5.795736 4.899483 3.527463 2.039985 4.501604 4.192529 4.156972 1.087964 4.905731 4.431528 4.739081 0.000000 5.008426 3.380643 2.924728 2.100855 4.298506 3.068356 3.388605 1.091691 5.148364 3.505195 3.635950 1.786164 0.000000 6.574949 5.041742 2.941887 2.098086 4.231428 3.883573 2.912922 1.090634 4.636501 4.653821 5.150283 1.788778 1.794159 0.000000 6.970254 7.321826 3.524510 4.040550 2.039983 4.499664 4.267584 5.445208 1.087742 4.790041 6.090019 5.840118 6.082221 5.697026 0.000000 6.762826 6.849953 2.966232 2.816937 2.096652 4.274761 3.774746 4.079891 1.090916 4.615994 5.793809 4.304630 4.906496 4.308041 1.788370 0.000000 7.552740 7.198681 2.915603 3.545543 2.100752 4.310658 3.089029 4.719446 1.091143 5.055639 6.331042 5.267867 5.442072 4.644652 1.786456 1.796634 0.000000 2.859700 3.712409 2.937133 3.302820 2.708990 2.107477 4.288316 4.375585 3.964672 1.083430 2.117519 4.829745 4.249269 5.201051 4.168188 4.207018 4.796520 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:-3.2811,-1.3081,.5325;-2.515,1.3309,-.5398;1.6491,.183,-.3419;1.4801,.5072,1.2103;2.1334,-1.3273,-.3277;.1449,.0334,-.9403;2.412,1.1659,-1.1426;1.1742,1.858,1.6661;3.4235,-1.7159,.2323;-.81,-.7577,-.3422;-2.0398,-.2903,-.1417;1.0882,1.7886,2.7484;.2289,2.1947,1.2361;1.9833,2.5359,1.392;3.5137,-2.7831,.0423;3.4341,-1.5196,1.3054;4.2278,-1.1756,-.2693;-.528,-1.772,-.0864; 1.1956684 0.3960211 0.3519151 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= 1.57D-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 -1719.56421031211 -1719.56421031 1 1.715190724205e+03 -6.047398193122e+03 1.625703094411e+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= 9.89D+01 6.40D+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= 1.43D+01 1.15D+00. 54 vectors produced by pass 2 Test12= 2.48D-14 1.75D-09 XBig12= 2.77D-01 7.02D-02. 54 vectors produced by pass 3 Test12= 2.48D-14 1.75D-09 XBig12= 2.71D-03 8.55D-03. 54 vectors produced by pass 4 Test12= 2.48D-14 1.75D-09 XBig12= 9.72D-06 3.33D-04. 46 vectors produced by pass 5 Test12= 2.48D-14 1.75D-09 XBig12= 2.51D-08 2.09D-05. 18 vectors produced by pass 6 Test12= 2.48D-14 1.75D-09 XBig12= 3.62D-11 7.78D-07. 3 vectors produced by pass 7 Test12= 2.48D-14 1.75D-09 XBig12= 4.80D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 5.94D-15 Solved reduced A of dimension 337 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.420 -3.607 136.840 -10.343 -7.373 108.411 164.790 -3.299 152.237 -13.369 -11.777 120.756 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2581.100S 2024-09-19T16:23:00.000 -101.58208 -101.58154 -77.21844 -19.19317 -19.17380 -19.17214 -19.11027 -10.29736 -10.26559 -10.23199 -10.23018 -9.49622 -9.49578 -7.26132 -7.26081 -7.25065 -7.25063 -7.25042 -7.25004 -6.69853 -4.86143 -4.86045 -4.85890 -1.13232 -1.07615 -1.05539 -0.99642 -0.93106 -0.85426 -0.77533 -0.73760 -0.71188 -0.63322 -0.58236 -0.55777 -0.53775 -0.51717 -0.49418 -0.48498 -0.46995 -0.45833 -0.45541 -0.44710 -0.43472 -0.41062 -0.38321 -0.37201 -0.36999 -0.35868 -0.34804 -0.34695 -0.34404 -0.33053 -0.32639 -0.31657 -0.26208 -0.02579 -0.01995 -0.00961 0.01056 0.01623 0.01906 0.02609 0.03517 0.04040 0.05321 0.05779 0.06066 0.06517 0.07604 0.07962 0.08567 0.08661 0.08928 0.09396 0.10286 0.10887 0.11332 0.11640 0.11961 0.12428 0.12841 0.13055 0.14035 0.14733 0.15314 0.15878 0.16054 0.16934 0.17226 0.18429 0.18864 0.19945 0.20150 0.21356 0.21644 0.22336 0.23251 0.24172 0.25409 0.25890 0.26252 0.26776 0.27476 0.28234 0.28835 0.29521 0.30103 0.31669 0.31969 0.32158 0.32839 0.33639 0.34406 0.35492 0.36793 0.37982 0.39323 0.41191 0.42355 0.42946 0.43726 0.44651 0.46225 0.46862 0.47258 0.48062 0.48796 0.49437 0.51031 0.51455 0.51726 0.54527 0.54889 0.56220 0.57894 0.60860 0.63091 0.64123 0.64374 0.65369 0.66789 0.69131 0.69743 0.71260 0.72684 0.73707 0.75368 0.76546 0.80494 0.81250 0.84723 0.86685 0.88476 0.89135 0.90766 0.92101 0.92402 0.93225 0.93908 0.96502 0.97981 0.99300 1.00483 1.01216 1.03207 1.04609 1.04774 1.05444 1.07180 1.12238 1.14931 1.15792 1.16216 1.16946 1.18537 1.20182 1.22215 1.23090 1.24727 1.25483 1.28380 1.28607 1.34817 1.38106 1.39108 1.44435 1.44723 1.47749 1.53161 1.54178 1.55254 1.56111 1.56571 1.57630 1.59044 1.60532 1.62446 1.65342 1.67384 1.68031 1.68336 1.69458 1.72326 1.73990 1.75952 1.78749 1.82705 1.84090 1.88141 1.90911 1.93214 1.98630 1.99830 2.03569 2.12013 2.13178 2.15477 2.16895 2.17853 2.24315 2.24791 2.27771 2.29763 2.35875 2.42546 2.43646 2.46750 2.47067 2.48606 2.50100 2.50358 2.51248 2.54328 2.54950 2.60995 2.61633 2.62623 2.64691 2.69559 2.75243 2.75915 2.81371 2.83264 2.84571 2.85313 2.86098 2.89446 2.94616 2.96150 2.99076 3.01245 3.01623 3.05409 3.06734 3.07835 3.09326 3.11499 3.14404 3.17880 3.27394 3.33859 3.43546 3.44510 3.58980 3.76988 3.77976 3.78417 3.80279 3.80734 3.95789 4.00078 4.02839 4.96589 4.98237 4.99460 5.03030 5.05549 5.06149 5.11831 5.14636 5.25237 5.43302 5.46900 5.54721 7.26521 9.73281 9.77529 13.92812 13.95991 14.09496 23.46705 23.89581 23.90617 24.13288 25.79882 25.85807 25.87743 25.96822 26.40801 26.47016 49.86255 49.87051 49.88234 49.92776 163.35297 215.71952 215.76630 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 0.368561 0.392171 0.729984 -0.333273 -0.350005 -0.185610 -0.383172 -0.307102 -0.298902 -0.942896 -0.085297 0.187000 0.194799 0.197169 0.189263 0.192781 0.196093 0.238437 -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 0.368561 0.392171 0.729984 -0.333273 -0.350005 -0.185610 -0.383172 0.271865 0.279236 -0.704459 -0.085297 0.00000 5.06391756e-01 -9.58930787e-01 1.82216360e+00 1.58420336e+02 -3.60730730e+00 1.36840485e+02 -1.03432752e+01 -7.37302829e+00 1.08411089e+02 -10.4404 -0.0028 -0.0023 0.0008 10.7410 16.8365 30.8538 42.2635 61.9550 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 28.5629 41.4168 61.8634 73.3070 81.5394 102.6911 133.5539 143.5299 184.8894 230.3271 251.5299 256.5749 331.8486 358.8031 382.3191 449.0259 475.4901 500.0771 511.1588 650.5444 722.4182 810.8584 815.8248 859.4977 938.6809 1015.2001 1038.4381 1131.1078 1171.6725 1173.0371 1193.8175 1198.3814 1247.0507 1334.0451 1474.7831 1477.7023 1482.1922 1483.7303 1484.1381 1485.2968 1690.0757 3051.4532 3051.9571 3136.1039 3137.2812 3161.2288 3163.6489 3204.2752 7.2056 6.1144 3.7605 3.3115 1.3611 2.1989 1.1926 6.1136 4.2663 5.1083 10.0843 8.0498 12.3815 9.2963 10.5201 6.6581 8.4466 9.4415 5.9396 8.2156 8.2690 7.9938 8.2837 1.5709 10.5529 11.2134 9.9288 9.2196 1.2538 1.2534 1.3498 1.3372 13.1682 1.1680 1.1085 1.1205 1.0569 1.0535 1.0487 1.0567 7.6042 1.0289 1.0291 1.1092 1.1101 1.1075 1.1075 1.0940 0.0035 0.0062 0.0085 0.0105 0.0053 0.0137 0.0125 0.0742 0.0859 0.1597 0.3759 0.3122 0.8033 0.7051 0.9060 0.7909 1.1252 1.3911 0.9144 2.0485 2.5426 3.0967 3.2484 0.6837 5.4785 6.8091 6.3083 6.9498 1.0141 1.0162 1.1334 1.1314 12.0654 1.2247 1.4206 1.4416 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0.890226 2.049821 2 0.552004e+01 0.741942 1.708385 3 0.387456e+01 0.588222 1.354431 4 0.335622e+01 0.525851 1.210816 5 0.307411e+01 0.487720 1.123016 6 0.255907e+01 0.408082 0.939643 7 0.210496e+01 0.323243 0.744295 8 0.200104e+01 0.301255 0.693665 9 0.169419e+01 0.228961 0.527203 10 0.149047e+01 0.173323 0.399090 11 0.142261e+01 0.153085 0.352491 12 0.140829e+01 0.148693 0.342378 13 0.125253e+01 0.097788 0.225164 14 0.121510e+01 0.084613 0.194828 15 0.118770e+01 0.074705 0.172015 16 0.112935e+01 0.052830 0.121645 17 0.111211e+01 0.046146 0.106256 18 0.109833e+01 0.040733 0.093791 19 0.109274e+01 0.038515 0.088684 0.100000e+01 0.000000 0.000000 0.128212e+09 8.107928 18.669193 0.212610e+07 6.327585 14.569802 anol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2871 -2.4374 4.6315 5.3896 -83.8683 -78.5765 -88.0481 -9.5378 8.9105 6.8920 -0.3707 4.9211 -4.5505 -9.5378 8.9105 6.8920 48.1944 -2.5375 14.6121 8.4591 -39.7122 23.3732 -2.9315 2.9760 15.8808 12.5567 -2635.6490 -743.0010 -398.5626 -131.3361 44.6867 -40.0675 14.0746 20.4033 22.3581 -543.7118 -549.6588 -194.4125 10.2991 27.8446 -4.5555 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1719.5642103 3.619E-9 1.126E-5 0.1193371 0.1331114 -1719.4310989 -1719.4301547 -1719.4881823 0.6026198,5.1272264,-5.7298463,-1.1511126,-7.7927402,-6.4099853 C01 [X(C4H7Cl2O4P1)] 0.7397221 -0.3580855 -1.9546987 -0.5000261 -0.1056009 -0.3685798 -0.0804181 -0.0808242 0.0506855 -0.4756527 -0.0008778 -0.5269892 -0.0979854 -0.0579311 -0.0233293 -0.1269763 -0.2906482 0.3625084 0.0779062 0.4270512 -0.6075249 3.8478052 0.2923502 0.4032989 0.332007 3.3843272 -0.236307 -0.2859215 0.0935652 3.0032075 -0.892926 0.1540099 -0.0502305 0.2980587 -2.0107652 -0.0029311 0.1432004 -0.181394 -0.8864627 -1.3431938 -0.3877784 0.3069589 -0.498755 -1.3378873 0.5409404 0.5633338 0.6357645 -1.2683439 -2.6764195 -0.5502484 -0.3876696 -0.3542942 -0.7407132 -0.0188272 -0.8406935 -0.3526906 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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:-3.2079,-.5239,-1.3256;-2.1865,-1.3651,1.3109;1.5272,.7003,.5115;1.8439,-.5853,-.3772;1.654,1.8837,-.5369;-.0756,.6804,.7827;2.2521,.8094,1.7967;1.9721,-1.9048,.23;2.9273,2.2223,-1.164;-.9915,.507,-.2304;-1.9926,-.3583,-.0897;2.1579,-2.5892,-.5951;1.0455,-2.1755,.7398;2.8105,-1.9141,.9274;2.7278,3.1029,-1.7706;3.2599,1.3957,-1.7934;3.6716,2.4527,-.4002;-.8829,1.1274,-1.112; 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:-3.2079,-.5239,-1.3256;-2.1865,-1.3651,1.3109;1.5272,.7003,.5115;1.8439,-.5853,-.3772;1.654,1.8837,-.5369;-.0756,.6804,.7827;2.2521,.8094,1.7967;1.9721,-1.9048,.23;2.9273,2.2223,-1.164;-.9915,.507,-.2304;-1.9926,-.3583,-.0897;2.1579,-2.5892,-.5951;1.0455,-2.1755,.7398;2.8105,-1.9141,.9274;2.7278,3.1029,-1.7706;3.2599,1.3957,-1.7934;3.6716,2.4527,-.4002;-.8829,1.1274,-1.112; 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 CONF8 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 56 986.9519520641 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 -0.0164485913 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.949833 0.000000 5.224417 4.323937 0.000000 5.140389 4.438681 1.594662 0.000000 5.482387 5.358970 1.586125 2.481501 0.000000 3.963155 2.986487 1.625700 2.575284 2.486119 0.000000 6.429419 4.966439 1.479567 2.614974 2.637729 2.542194 0.000000 5.582007 4.330566 2.657719 1.458087 3.878400 3.343933 3.146434 0.000000 6.723641 6.718990 2.661587 3.110547 1.459125 3.896680 3.349352 4.459615 0.000000 2.678492 2.703381 2.632848 3.042119 2.998022 1.376773 3.836884 3.848620 4.378423 0.000000 1.741119 1.735739 3.724443 3.853977 4.304044 2.348478 4.789559 4.267648 5.658526 1.330729 0.000000 5.795736 4.899483 3.527463 2.039985 4.501604 4.192529 4.156972 1.087964 4.905731 4.431528 4.739081 0.000000 5.008426 3.380643 2.924728 2.100855 4.298506 3.068356 3.388605 1.091691 5.148364 3.505195 3.635950 1.786164 0.000000 6.574949 5.041742 2.941887 2.098086 4.231428 3.883573 2.912922 1.090634 4.636501 4.653821 5.150283 1.788778 1.794159 0.000000 6.970254 7.321826 3.524510 4.040550 2.039983 4.499664 4.267584 5.445208 1.087742 4.790041 6.090019 5.840118 6.082221 5.697026 0.000000 6.762826 6.849953 2.966232 2.816937 2.096652 4.274761 3.774746 4.079891 1.090916 4.615994 5.793809 4.304630 4.906496 4.308041 1.788370 0.000000 7.552740 7.198681 2.915603 3.545543 2.100752 4.310658 3.089029 4.719446 1.091143 5.055639 6.331042 5.267867 5.442072 4.644652 1.786456 1.796634 0.000000 2.859700 3.712409 2.937133 3.302820 2.708990 2.107477 4.288316 4.375585 3.964672 1.083430 2.117519 4.829745 4.249269 5.201051 4.168188 4.207018 4.796520 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:-3.2811,-1.3081,.5325;-2.515,1.3309,-.5398;1.6491,.183,-.3419;1.4801,.5072,1.2103;2.1334,-1.3273,-.3277;.1449,.0334,-.9403;2.412,1.1659,-1.1426;1.1742,1.858,1.6661;3.4235,-1.7159,.2323;-.81,-.7577,-.3422;-2.0398,-.2903,-.1417;1.0882,1.7886,2.7484;.2289,2.1947,1.2361;1.9833,2.5359,1.392;3.5137,-2.7831,.0423;3.4341,-1.5196,1.3054;4.2278,-1.1756,-.2693;-.528,-1.772,-.0864; 1.1956684 0.3960211 0.3519151 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= 1.57D-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 -1719.56421031211 -1719.56421031 1 1.715190723755e+03 -6.047398195848e+03 1.625703097588e+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. PT57.900S 2024-09-19T16:23:08.000 -101.58208 -101.58154 -77.21844 -19.19317 -19.17380 -19.17214 -19.11027 -10.29736 -10.26559 -10.23199 -10.23018 -9.49622 -9.49578 -7.26132 -7.26081 -7.25065 -7.25063 -7.25042 -7.25004 -6.69853 -4.86143 -4.86045 -4.85890 -1.13232 -1.07615 -1.05539 -0.99642 -0.93106 -0.85426 -0.77533 -0.73760 -0.71188 -0.63322 -0.58236 -0.55777 -0.53775 -0.51717 -0.49418 -0.48498 -0.46995 -0.45833 -0.45541 -0.44710 -0.43472 -0.41062 -0.38321 -0.37201 -0.36999 -0.35868 -0.34804 -0.34695 -0.34404 -0.33053 -0.32639 -0.31657 -0.26208 -0.02579 -0.01995 -0.00961 0.01056 0.01623 0.01906 0.02609 0.03517 0.04040 0.05321 0.05779 0.06066 0.06517 0.07604 0.07962 0.08567 0.08661 0.08928 0.09396 0.10286 0.10887 0.11332 0.11640 0.11961 0.12428 0.12841 0.13055 0.14035 0.14733 0.15314 0.15878 0.16054 0.16934 0.17226 0.18429 0.18864 0.19945 0.20150 0.21356 0.21644 0.22336 0.23251 0.24172 0.25409 0.25890 0.26252 0.26776 0.27476 0.28234 0.28835 0.29521 0.30103 0.31669 0.31969 0.32158 0.32839 0.33639 0.34406 0.35492 0.36793 0.37982 0.39323 0.41191 0.42355 0.42946 0.43726 0.44651 0.46225 0.46862 0.47258 0.48062 0.48796 0.49437 0.51031 0.51455 0.51726 0.54527 0.54889 0.56220 0.57894 0.60860 0.63091 0.64123 0.64374 0.65369 0.66789 0.69131 0.69743 0.71260 0.72684 0.73707 0.75368 0.76546 0.80494 0.81250 0.84723 0.86685 0.88476 0.89135 0.90766 0.92101 0.92402 0.93225 0.93908 0.96502 0.97981 0.99300 1.00483 1.01216 1.03207 1.04609 1.04774 1.05444 1.07180 1.12238 1.14931 1.15792 1.16216 1.16946 1.18537 1.20182 1.22215 1.23090 1.24727 1.25483 1.28380 1.28607 1.34817 1.38106 1.39108 1.44435 1.44723 1.47749 1.53161 1.54178 1.55254 1.56111 1.56571 1.57630 1.59044 1.60532 1.62446 1.65342 1.67384 1.68031 1.68336 1.69458 1.72326 1.73990 1.75952 1.78749 1.82705 1.84090 1.88141 1.90911 1.93214 1.98630 1.99830 2.03569 2.12013 2.13178 2.15477 2.16895 2.17853 2.24315 2.24791 2.27771 2.29763 2.35875 2.42546 2.43646 2.46750 2.47067 2.48606 2.50100 2.50358 2.51248 2.54328 2.54950 2.60995 2.61633 2.62623 2.64691 2.69559 2.75243 2.75915 2.81371 2.83264 2.84571 2.85313 2.86098 2.89446 2.94616 2.96150 2.99076 3.01245 3.01623 3.05409 3.06734 3.07835 3.09326 3.11499 3.14404 3.17880 3.27394 3.33859 3.43546 3.44510 3.58980 3.76988 3.77976 3.78417 3.80279 3.80734 3.95789 4.00078 4.02839 4.96589 4.98237 4.99460 5.03030 5.05549 5.06149 5.11831 5.14636 5.25237 5.43302 5.46900 5.54721 7.26521 9.73281 9.77529 13.92812 13.95991 14.09496 23.46705 23.89581 23.90617 24.13288 25.79882 25.85807 25.87743 25.96822 26.40801 26.47016 49.86255 49.87051 49.88234 49.92776 163.35297 215.71952 215.76630 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 0.368561 0.392171 0.729985 -0.333273 -0.350005 -0.185610 -0.383173 -0.307103 -0.298902 -0.942896 -0.085297 0.187000 0.194799 0.197169 0.189263 0.192781 0.196093 0.238437 -0.00000 1.2871 -2.4374 4.6315 5.3896 -83.8683 -78.5765 -88.0481 -9.5378 8.9105 6.8920 -0.3707 4.9211 -4.5505 -9.5378 8.9105 6.8920 48.1943 -2.5375 14.6121 8.4591 -39.7122 23.3733 -2.9315 2.9760 15.8808 12.5567 -2635.6491 -743.0010 -398.5626 -131.3361 44.6868 -40.0676 14.0746 20.4033 22.3581 -543.7119 -549.6589 -194.4126 10.2992 27.8446 -4.5555 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction dichlorvosCONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1719.5642103 RMSD=5.754e-09 Dipole=0.7397202,-0.3580857,-1.9547014 Quadrupole=0.6026219,5.1272284,-5.7298503,-1.151115,-7.7927476,-6.4099859 PG=C01 [X(C4H7Cl2O4P1)] 0 -3.2078764986 -0.5238874624 -1.3255698578 0 -2.1865245035 -1.3650500469 1.3108668534 0 1.5272169398 0.7002781311 0.5115050456 0 1.8439007617 -0.5853466123 -0.3772172885 0 1.6540174508 1.8837196458 -0.5369130615 0 -0.075577804 0.6804487357 0.7827184295 0 2.2520584164 0.8094452214 1.7967307951 0 1.9721046224 -1.9047731427 0.2299854472 0 2.9272546062 2.2222773112 -1.1640421991 0 -0.9915289722 0.5070261061 -0.2304258261 0 -1.9926295858 -0.3583326626 -0.0897455022 0 2.157876101 -2.5892196358 -0.5950520226 0 1.0454770272 -2.1754571549 0.7397700811 0 2.8105457349 -1.9140636424 0.9274176921 0 2.7278485001 3.1028932615 -1.7706197834 0 3.2599108329 1.3956564308 -1.7934359396 0 3.6716218416 2.4527083465 -0.4002274046 0 -0.8828753638 1.1273679159 -1.1120096426 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:-3.2079,-.5239,-1.3256;-2.1865,-1.3651,1.3109;1.5272,.7003,.5115;1.8439,-.5853,-.3772;1.654,1.8837,-.5369;-.0756,.6804,.7827;2.2521,.8094,1.7967;1.9721,-1.9048,.23;2.9273,2.2223,-1.164;-.9915,.507,-.2304;-1.9926,-.3583,-.0897;2.1579,-2.5892,-.5951;1.0455,-2.1755,.7398;2.8105,-1.9141,.9274;2.7278,3.1029,-1.7706;3.2599,1.3957,-1.7934;3.6716,2.4527,-.4002;-.8829,1.1274,-1.112; 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 CONF8 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 56 986.9519520641 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 -0.0164485913 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.949833 0.000000 5.224417 4.323937 0.000000 5.140389 4.438681 1.594662 0.000000 5.482387 5.358970 1.586125 2.481501 0.000000 3.963155 2.986487 1.625700 2.575284 2.486119 0.000000 6.429419 4.966439 1.479567 2.614974 2.637729 2.542194 0.000000 5.582007 4.330566 2.657719 1.458087 3.878400 3.343933 3.146434 0.000000 6.723641 6.718990 2.661587 3.110547 1.459125 3.896680 3.349352 4.459615 0.000000 2.678492 2.703381 2.632848 3.042119 2.998022 1.376773 3.836884 3.848620 4.378423 0.000000 1.741119 1.735739 3.724443 3.853977 4.304044 2.348478 4.789559 4.267648 5.658526 1.330729 0.000000 5.795736 4.899483 3.527463 2.039985 4.501604 4.192529 4.156972 1.087964 4.905731 4.431528 4.739081 0.000000 5.008426 3.380643 2.924728 2.100855 4.298506 3.068356 3.388605 1.091691 5.148364 3.505195 3.635950 1.786164 0.000000 6.574949 5.041742 2.941887 2.098086 4.231428 3.883573 2.912922 1.090634 4.636501 4.653821 5.150283 1.788778 1.794159 0.000000 6.970254 7.321826 3.524510 4.040550 2.039983 4.499664 4.267584 5.445208 1.087742 4.790041 6.090019 5.840118 6.082221 5.697026 0.000000 6.762826 6.849953 2.966232 2.816937 2.096652 4.274761 3.774746 4.079891 1.090916 4.615994 5.793809 4.304630 4.906496 4.308041 1.788370 0.000000 7.552740 7.198681 2.915603 3.545543 2.100752 4.310658 3.089029 4.719446 1.091143 5.055639 6.331042 5.267867 5.442072 4.644652 1.786456 1.796634 0.000000 2.859700 3.712409 2.937133 3.302820 2.708990 2.107477 4.288316 4.375585 3.964672 1.083430 2.117519 4.829745 4.249269 5.201051 4.168188 4.207018 4.796520 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:-3.2811,-1.3081,.5325;-2.515,1.3309,-.5398;1.6491,.183,-.3419;1.4801,.5072,1.2103;2.1334,-1.3273,-.3277;.1449,.0334,-.9403;2.412,1.1659,-1.1426;1.1742,1.858,1.6661;3.4235,-1.7159,.2323;-.81,-.7577,-.3422;-2.0398,-.2903,-.1417;1.0882,1.7886,2.7484;.2289,2.1947,1.2361;1.9833,2.5359,1.392;3.5137,-2.7831,.0423;3.4341,-1.5196,1.3054;4.2278,-1.1756,-.2693;-.528,-1.772,-.0864; 1.1956684 0.3960211 0.3519151 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= 1.57D-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 -1719.56421031211 -1719.56421031 1 1.715190723755e+03 -6.047398195848e+03 1.625703097588e+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 5.4671 226.78 0.0001 0.000 56 58 0.69286 -1719.36329808 2 Singlet-A 5.7840 214.36 0.0034 0.000 56 59 0.64070 56 60 -0.23080 3 Singlet-A 6.1636 201.16 0.4672 0.000 56 57 0.68392 4 Singlet-A 6.4904 191.03 0.0041 0.000 56 59 0.20850 56 60 0.55277 56 61 -0.28461 56 62 -0.19663 56 63 0.11720 5 Singlet-A 6.8347 181.40 0.0035 0.000 56 59 0.14521 56 60 0.24871 56 61 0.58595 56 62 0.11732 56 63 0.20891 6 Singlet-A 6.9748 177.76 0.0049 0.000 56 61 -0.21338 56 62 0.63028 56 63 0.16446 7 Singlet-A 7.1002 174.62 0.0009 0.000 53 57 0.56909 54 57 -0.14935 55 57 0.38120 8 Singlet-A 7.1671 172.99 0.0035 0.000 53 57 -0.16847 55 57 0.16584 56 60 -0.22948 56 62 -0.18163 56 63 0.55933 56 64 -0.14461 9 Singlet-A 7.1779 172.73 0.0008 0.000 53 57 -0.35500 55 57 0.56083 56 63 -0.19301 10 Singlet-A 7.2602 170.77 0.0261 0.000 52 57 -0.13077 53 58 0.63931 54 58 -0.13345 55 58 0.13119 PT1502.900S 2024-09-19T16:26:17.000 -101.58208 -101.58154 -77.21844 -19.19317 -19.17380 -19.17214 -19.11027 -10.29736 -10.26559 -10.23199 -10.23018 -9.49622 -9.49578 -7.26132 -7.26081 -7.25065 -7.25063 -7.25042 -7.25004 -6.69853 -4.86143 -4.86045 -4.85890 -1.13232 -1.07615 -1.05539 -0.99642 -0.93106 -0.85426 -0.77533 -0.73760 -0.71188 -0.63322 -0.58236 -0.55777 -0.53775 -0.51717 -0.49418 -0.48498 -0.46995 -0.45833 -0.45541 -0.44710 -0.43472 -0.41062 -0.38321 -0.37201 -0.36999 -0.35868 -0.34804 -0.34695 -0.34404 -0.33053 -0.32639 -0.31657 -0.26208 -0.02579 -0.01995 -0.00961 0.01056 0.01623 0.01906 0.02609 0.03517 0.04040 0.05321 0.05779 0.06066 0.06517 0.07604 0.07962 0.08567 0.08661 0.08928 0.09396 0.10286 0.10887 0.11332 0.11640 0.11961 0.12428 0.12841 0.13055 0.14035 0.14733 0.15314 0.15878 0.16054 0.16934 0.17226 0.18429 0.18864 0.19945 0.20150 0.21356 0.21644 0.22336 0.23251 0.24172 0.25409 0.25890 0.26252 0.26776 0.27476 0.28234 0.28835 0.29521 0.30103 0.31669 0.31969 0.32158 0.32839 0.33639 0.34406 0.35492 0.36793 0.37982 0.39323 0.41191 0.42355 0.42946 0.43726 0.44651 0.46225 0.46862 0.47258 0.48062 0.48796 0.49437 0.51031 0.51455 0.51726 0.54527 0.54889 0.56220 0.57894 0.60860 0.63091 0.64123 0.64374 0.65369 0.66789 0.69131 0.69743 0.71260 0.72684 0.73707 0.75368 0.76546 0.80494 0.81250 0.84723 0.86685 0.88476 0.89135 0.90766 0.92101 0.92402 0.93225 0.93908 0.96502 0.97981 0.99300 1.00483 1.01216 1.03207 1.04609 1.04774 1.05444 1.07180 1.12238 1.14931 1.15792 1.16216 1.16946 1.18537 1.20182 1.22215 1.23090 1.24727 1.25483 1.28380 1.28607 1.34817 1.38106 1.39108 1.44435 1.44723 1.47749 1.53161 1.54178 1.55254 1.56111 1.56571 1.57630 1.59044 1.60532 1.62446 1.65342 1.67384 1.68031 1.68336 1.69458 1.72326 1.73990 1.75952 1.78749 1.82705 1.84090 1.88141 1.90911 1.93214 1.98630 1.99830 2.03569 2.12013 2.13178 2.15477 2.16895 2.17853 2.24315 2.24791 2.27771 2.29763 2.35875 2.42546 2.43646 2.46750 2.47067 2.48606 2.50100 2.50358 2.51248 2.54328 2.54950 2.60995 2.61633 2.62623 2.64691 2.69559 2.75243 2.75915 2.81371 2.83264 2.84571 2.85313 2.86098 2.89446 2.94616 2.96150 2.99076 3.01245 3.01623 3.05409 3.06734 3.07835 3.09326 3.11499 3.14404 3.17880 3.27394 3.33859 3.43546 3.44510 3.58980 3.76988 3.77976 3.78417 3.80279 3.80734 3.95789 4.00078 4.02839 4.96589 4.98237 4.99460 5.03030 5.05549 5.06149 5.11831 5.14636 5.25237 5.43302 5.46900 5.54721 7.26521 9.73281 9.77529 13.92812 13.95991 14.09496 23.46705 23.89581 23.90617 24.13288 25.79882 25.85807 25.87743 25.96822 26.40801 26.47016 49.86255 49.87051 49.88234 49.92776 163.35297 215.71952 215.76630 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 0.368561 0.392171 0.729985 -0.333273 -0.350005 -0.185610 -0.383173 -0.307103 -0.298902 -0.942896 -0.085297 0.187000 0.194799 0.197169 0.189263 0.192781 0.196093 0.238437 -0.00000 1.2871 -2.4374 4.6315 5.3896 -83.8683 -78.5765 -88.0481 -9.5378 8.9105 6.8920 -0.3707 4.9211 -4.5505 -9.5378 8.9105 6.8920 48.1943 -2.5375 14.6121 8.4591 -39.7122 23.3733 -2.9315 2.9760 15.8808 12.5567 -2635.6491 -743.0010 -398.5626 -131.3361 44.6868 -40.0676 14.0746 20.4033 22.3581 -543.7119 -549.6589 -194.4126 10.2992 27.8446 -4.5555 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum dichlorvos CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1719.5642103 RMSD=5.750e-09 PG=C01 [X(C4H7Cl2O4P1)] 0 -3.2078764986 -0.5238874624 -1.3255698578 0 -2.1865245035 -1.3650500469 1.3108668534 0 1.5272169398 0.7002781311 0.5115050456 0 1.8439007617 -0.5853466123 -0.3772172885 0 1.6540174508 1.8837196458 -0.5369130615 0 -0.075577804 0.6804487357 0.7827184295 0 2.2520584164 0.8094452214 1.7967307951 0 1.9721046224 -1.9047731427 0.2299854472 0 2.9272546062 2.2222773112 -1.1640421991 0 -0.9915289722 0.5070261061 -0.2304258261 0 -1.9926295858 -0.3583326626 -0.0897455022 0 2.157876101 -2.5892196358 -0.5950520226 0 1.0454770272 -2.1754571549 0.7397700811 0 2.8105457349 -1.9140636424 0.9274176921 0 2.7278485001 3.1028932615 -1.7706197834 0 3.2599108329 1.3956564308 -1.7934359396 0 3.6716218416 2.4527083465 -0.4002274046 0 -0.8828753638 1.1273679159 -1.1120096426 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:-3.2079,-.5239,-1.3256;-2.1865,-1.3651,1.3109;1.5272,.7003,.5115;1.8439,-.5853,-.3772;1.654,1.8837,-.5369;-.0756,.6804,.7827;2.2521,.8094,1.7967;1.9721,-1.9048,.23;2.9273,2.2223,-1.164;-.9915,.507,-.2304;-1.9926,-.3583,-.0897;2.1579,-2.5892,-.5951;1.0455,-2.1755,.7398;2.8105,-1.9141,.9274;2.7278,3.1029,-1.7706;3.2599,1.3957,-1.7934;3.6716,2.4527,-.4002;-.8829,1.1274,-1.112; 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 CONF8 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 56 986.9519520641 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 -0.0164485913 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.949833 0.000000 5.224417 4.323937 0.000000 5.140389 4.438681 1.594662 0.000000 5.482387 5.358970 1.586125 2.481501 0.000000 3.963155 2.986487 1.625700 2.575284 2.486119 0.000000 6.429419 4.966439 1.479567 2.614974 2.637729 2.542194 0.000000 5.582007 4.330566 2.657719 1.458087 3.878400 3.343933 3.146434 0.000000 6.723641 6.718990 2.661587 3.110547 1.459125 3.896680 3.349352 4.459615 0.000000 2.678492 2.703381 2.632848 3.042119 2.998022 1.376773 3.836884 3.848620 4.378423 0.000000 1.741119 1.735739 3.724443 3.853977 4.304044 2.348478 4.789559 4.267648 5.658526 1.330729 0.000000 5.795736 4.899483 3.527463 2.039985 4.501604 4.192529 4.156972 1.087964 4.905731 4.431528 4.739081 0.000000 5.008426 3.380643 2.924728 2.100855 4.298506 3.068356 3.388605 1.091691 5.148364 3.505195 3.635950 1.786164 0.000000 6.574949 5.041742 2.941887 2.098086 4.231428 3.883573 2.912922 1.090634 4.636501 4.653821 5.150283 1.788778 1.794159 0.000000 6.970254 7.321826 3.524510 4.040550 2.039983 4.499664 4.267584 5.445208 1.087742 4.790041 6.090019 5.840118 6.082221 5.697026 0.000000 6.762826 6.849953 2.966232 2.816937 2.096652 4.274761 3.774746 4.079891 1.090916 4.615994 5.793809 4.304630 4.906496 4.308041 1.788370 0.000000 7.552740 7.198681 2.915603 3.545543 2.100752 4.310658 3.089029 4.719446 1.091143 5.055639 6.331042 5.267867 5.442072 4.644652 1.786456 1.796634 0.000000 2.859700 3.712409 2.937133 3.302820 2.708990 2.107477 4.288316 4.375585 3.964672 1.083430 2.117519 4.829745 4.249269 5.201051 4.168188 4.207018 4.796520 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:-3.2811,-1.3081,.5325;-2.515,1.3309,-.5398;1.6491,.183,-.3419;1.4801,.5072,1.2103;2.1334,-1.3273,-.3277;.1449,.0334,-.9403;2.412,1.1659,-1.1426;1.1742,1.858,1.6661;3.4235,-1.7159,.2323;-.81,-.7577,-.3422;-2.0398,-.2903,-.1417;1.0882,1.7886,2.7484;.2289,2.1947,1.2361;1.9833,2.5359,1.392;3.5137,-2.7831,.0423;3.4341,-1.5196,1.3054;4.2278,-1.1756,-.2693;-.528,-1.772,-.0864; 1.1956684 0.3960211 0.3519151 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= 9.60D-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 -1719.56628184896 -1719.60712342553 -0.040841576574 -1719.64686546385 -0.039742038314 -1719.64900247202 -0.002137008174 -1719.64911806052 -0.000115588498 -1719.64912614978 -0.000008089263 -1719.64912732604 -0.000001176254 -1719.64912736829 -0.000000042252 -1719.64912737467 -0.000000006376 -1719.64912737490 -0.000000000233 -1719.64912737500 -0.000000000100 -1719.64912737 11 1.714915497028e+03 -6.047841514790e+03 1.626336726194e+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. PT1483.500S 2024-09-19T16:29:24.000 -101.57946 -101.57922 -77.19852 -19.19113 -19.17181 -19.16998 -19.10617 -10.29407 -10.26275 -10.22933 -10.22738 -9.49353 -9.49340 -7.25787 -7.25764 -7.24848 -7.24842 -7.24839 -7.24810 -6.67436 -4.83794 -4.83688 -4.83463 -1.12355 -1.06973 -1.04914 -0.98694 -0.92629 -0.85082 -0.77044 -0.73288 -0.70840 -0.62786 -0.57932 -0.55352 -0.53307 -0.51396 -0.49104 -0.48280 -0.46817 -0.45617 -0.45355 -0.44486 -0.43098 -0.40913 -0.38070 -0.37015 -0.36773 -0.35710 -0.34672 -0.34557 -0.34270 -0.32931 -0.32495 -0.31555 -0.26066 -0.02730 -0.02228 -0.00931 0.00907 0.01472 0.01838 0.02564 0.03402 0.03984 0.05104 0.05668 0.05867 0.06352 0.07371 0.07856 0.08425 0.08496 0.08660 0.09242 0.10229 0.10632 0.11117 0.11314 0.11645 0.12122 0.12690 0.12838 0.13692 0.14065 0.14921 0.15036 0.15545 0.16434 0.16614 0.17123 0.18350 0.19085 0.19245 0.20022 0.20472 0.21407 0.22022 0.22874 0.23103 0.23628 0.24080 0.24555 0.25229 0.26303 0.26552 0.26694 0.27775 0.28399 0.28894 0.29163 0.29991 0.30672 0.31119 0.31352 0.31682 0.32571 0.33235 0.33799 0.34217 0.35029 0.35237 0.36294 0.37027 0.37587 0.38230 0.38646 0.38815 0.39308 0.40425 0.41088 0.41834 0.42723 0.42812 0.43468 0.44379 0.45303 0.46366 0.47006 0.47866 0.48742 0.49651 0.49867 0.50794 0.51514 0.51773 0.53430 0.53701 0.54583 0.56148 0.58072 0.58617 0.58798 0.59998 0.60744 0.61767 0.63220 0.65012 0.65409 0.66044 0.68174 0.68500 0.68807 0.70149 0.71066 0.71508 0.71960 0.74055 0.75557 0.77235 0.77855 0.78823 0.79181 0.80956 0.82182 0.82635 0.84334 0.85018 0.85812 0.87069 0.87751 0.88354 0.90033 0.91005 0.91381 0.94788 0.95285 0.95746 0.96442 0.97441 0.99567 1.00830 1.01707 1.02335 1.04048 1.04243 1.05159 1.05979 1.06638 1.07935 1.09194 1.09550 1.10129 1.11029 1.12044 1.12144 1.12908 1.13296 1.13910 1.14568 1.15066 1.16365 1.16619 1.16859 1.17979 1.18562 1.19170 1.19903 1.21192 1.21747 1.22780 1.23451 1.23795 1.26307 1.26552 1.27532 1.29065 1.29840 1.30817 1.31194 1.32343 1.33272 1.33436 1.35224 1.36583 1.37337 1.37833 1.38154 1.39297 1.40924 1.42612 1.44134 1.44774 1.46934 1.48116 1.50196 1.52452 1.52849 1.56396 1.58676 1.60168 1.62713 1.65431 1.70667 1.72101 1.76262 1.77765 1.80109 1.81611 1.83293 1.83439 1.84586 1.87195 1.90673 1.92598 1.94283 1.95661 1.96469 1.98526 2.01674 2.01764 2.02552 2.03115 2.04210 2.04849 2.05622 2.05722 2.06224 2.06947 2.07982 2.08274 2.09791 2.11153 2.12906 2.14737 2.15759 2.16194 2.17124 2.20682 2.22783 2.23961 2.24502 2.25305 2.28126 2.29957 2.32887 2.34302 2.37371 2.39390 2.39798 2.40700 2.45510 2.46533 2.51537 2.55285 2.56650 2.64785 2.66995 2.67893 2.71192 2.76391 2.77845 2.78541 2.79496 2.80388 2.83366 2.85605 2.91315 2.92391 2.93028 2.94636 2.97236 2.98226 2.99297 3.00436 3.01761 3.02816 3.05847 3.07559 3.10028 3.13427 3.17071 3.24742 3.28527 3.29214 3.30504 3.31213 3.32921 3.33103 3.35596 3.37555 3.42164 3.45347 3.48310 3.50120 3.52149 3.52455 3.54165 3.54842 3.55277 3.55777 3.56420 3.58180 3.61328 3.61510 3.63173 3.64473 3.66954 3.67690 3.69991 3.71072 3.74928 3.76302 3.78670 3.80005 3.83013 3.85783 3.86700 3.90680 3.95324 4.03945 4.14550 4.16652 4.20732 4.23299 4.25645 4.26851 4.27467 4.29203 4.30017 4.35712 4.36530 4.40225 4.41207 4.42875 4.43645 4.44425 4.46202 4.47068 4.48813 4.50257 4.58152 4.68954 4.71081 4.74193 4.88933 4.99866 5.02648 5.03930 5.05089 5.06576 5.08644 5.10798 5.12621 5.13727 5.13812 5.15180 5.15621 5.15803 5.17791 5.20128 5.22043 5.24041 5.24488 5.24619 5.25654 5.26700 5.29790 5.31720 5.33960 5.35328 5.36689 5.39322 5.43219 5.43662 5.46572 5.48886 5.52514 5.55927 5.56397 5.58343 5.60205 5.67140 5.69661 5.72914 5.74973 5.76177 5.80078 5.81099 5.81575 5.82070 5.83730 5.85283 5.95120 5.97439 5.98045 6.11294 6.26659 6.31338 6.38240 6.46385 6.49081 6.65804 7.10518 7.13898 7.18443 7.26514 7.26751 7.29776 7.32719 7.34597 7.41863 7.57312 7.76545 7.85862 7.91057 7.91682 7.92474 7.93167 8.08898 8.10886 8.15659 8.22487 8.44409 9.99433 10.01866 14.13936 14.18103 14.19395 14.35725 14.36225 14.36778 14.38060 14.39009 14.39531 14.40954 14.43433 14.45857 14.49125 14.50619 14.50788 14.52341 14.63331 14.77369 14.82473 14.87474 14.88348 14.94200 15.14689 23.94464 24.25079 24.25715 25.66914 25.87599 26.01546 26.44304 26.53142 27.60268 28.13790 50.11724 50.12604 50.14242 50.16321 164.57315 216.00009 216.02427 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 -0.223604 -0.280170 1.004096 -0.545276 -0.506902 -0.469621 -0.567415 -0.156709 -0.095804 0.729893 -0.175993 0.168130 0.204558 0.176860 0.167482 0.179618 0.181331 0.209526 -0.00000 1.1894 -2.5216 4.4957 5.2901 -83.9316 -78.1608 -87.1197 -9.6010 8.8820 6.7293 -0.8609 4.9099 -4.0490 -9.6010 8.8820 6.7293 46.0674 -3.1880 13.9733 8.7680 -38.6653 22.6815 -2.4178 2.8276 14.7754 12.3108 -2634.9384 -743.4730 -396.5114 -127.1729 43.2136 -40.0425 13.5133 20.3117 21.2343 -542.9422 -546.5084 -194.1163 10.3800 26.2633 -4.4145 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-19T00:00:00.000 0 Single Point dichlorvos CONF8octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1719.6491274 RMSD=5.359e-09 Dipole=0.6823771,-0.3138757,-1.9410088 Quadrupole=0.2616967,5.1626537,-5.4243505,-1.2527054,-7.8954203,-6.2457602 PG=C01 [X(C4H7Cl2O4P1)] 0 -3.2078764986 -0.5238874624 -1.3255698578 0 -2.1865245035 -1.3650500469 1.3108668534 0 1.5272169398 0.7002781311 0.5115050456 0 1.8439007617 -0.5853466123 -0.3772172885 0 1.6540174508 1.8837196458 -0.5369130615 0 -0.075577804 0.6804487357 0.7827184295 0 2.2520584164 0.8094452214 1.7967307951 0 1.9721046224 -1.9047731427 0.2299854472 0 2.9272546062 2.2222773112 -1.1640421991 0 -0.9915289722 0.5070261061 -0.2304258261 0 -1.9926295858 -0.3583326626 -0.0897455022 0 2.157876101 -2.5892196358 -0.5950520226 0 1.0454770272 -2.1754571549 0.7397700811 0 2.8105457349 -1.9140636424 0.9274176921 0 2.7278485001 3.1028932615 -1.7706197834 0 3.2599108329 1.3956564308 -1.7934359396 0 3.6716218416 2.4527083465 -0.4002274046 0 -0.8828753638 1.1273679159 -1.1120096426