Gaussian 16 GINC-CABRERA ALCAMI Optimization dichlorvos CONF7 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:-3.3561,-1.1125,-.1384;-1.9812,1.0673,-1.4889;1.6231,.0688,.8589;1.8572,-.9819,-.31;2.4676,1.3662,.5543;.1286,.5671,.4784;1.8056,-.4217,2.2338;2.9352,-1.9263,-.2505;2.4367,2.0466,-.7091;-.9352,-.273,.5653;-1.9616,-.1243,-.2605;2.9423,-2.4636,.6976;3.8949,-1.4301,-.3964;2.7735,-2.6353,-1.0585;1.4672,2.5151,-.8757;2.6636,1.3704,-1.533;3.2013,2.8174,-.663;-.9367,-1.0317,1.3403; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488873/Gau-3505867.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488873/" 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 CONF7 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 1.7135 1.7115 1.589 1.5778 1.6207 1.4711 1.4344 1.4353 1.3583 1.0898 1.0901 1.0871 1.0896 1.0897 1.0867 1.3257 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 108.8329 99.5808 116.6652 101.2678 112.8428 115.8724 121.0338 123.2457 121.1328 111.4466 110.879 106.6665 109.58 109.0239 109.166 110.9507 111.5268 106.4812 109.6643 109.1158 109.0116 119.8133 118.6453 121.5028 116.3169 121.4017 122.2775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88.6377 -165.8802 -40.4314 50.0821 -54.2334 -178.7563 66.798 178.3558 -59.1949 51.0429 -71.3147 169.9357 68.2737 -54.2995 -173.1086 -149.1546 33.0685 -177.048 2.2067 0.6637 179.9184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 500 319 990.0088785888 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= 1.44D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Berny optimization. local minimum Step number 22 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00195 0.00386 0.01416 0.01927 0.02872 0.03045 0.03097 0.03794 0.10158 0.10284 0.10687 0.10736 0.11020 0.13459 0.14070 0.15284 0.15881 0.15956 0.16000 0.16090 0.16291 0.16670 0.17144 0.21098 0.22221 0.22747 0.23968 0.24698 0.25168 0.27378 0.30052 0.33259 0.34599 0.34843 0.34860 0.34887 0.35107 0.35193 0.35449 0.36653 0.40450 0.46561 0.51110 0.52878 0.59652 0.73964 0.85478 -2.51569339e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.29020 3.28315 3.01467 2.99340 3.07175 2.79632 2.75654 2.75846 2.59472 2.06125 2.06317 2.05592 2.06104 2.06163 2.05555 2.51478 2.04797 1.89522 1.74804 2.03165 1.77020 1.96716 2.02258 2.10531 2.13581 2.13537 1.91883 1.92442 1.84216 1.92932 1.92530 1.92207 1.91443 1.92140 1.84145 1.93210 1.92661 1.92587 2.09363 2.05794 2.13099 2.02703 2.11038 2.14570 1.43398 -3.00236 -0.80777 0.82681 -1.00468 3.10436 1.22596 -3.11109 -0.97477 1.10440 -1.02714 -3.10250 1.15848 -0.97165 -3.04954 -2.70440 0.47436 -3.09426 0.03412 0.00857 3.13694 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00009 -0.00004 -0.00015 -0.00005 -0.00008 0.00002 -0.00003 0.00005 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00006 -0.00001 0.00002 -0.00005 -0.00003 0.00021 -0.00002 0.00013 0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00005 -0.00001 -0.00002 0.00004 0.00003 0.00009 0.00001 0.00006 -0.00026 -0.00021 -0.00027 -0.00095 -0.00090 -0.00093 0.00010 0.00010 0.00010 -0.00044 -0.00044 0.00001 -0.00000 0.00001 -0.00000 0.00005 -0.00000 0.00007 0.00006 0.00006 -0.00001 0.00005 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00015 -0.00005 -0.00007 0.00000 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00006 -0.00006 -0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00003 -0.00015 -0.00014 -0.00013 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 0.00023 0.00018 -0.00009 0.00000 -0.00004 0.00005 -0.00004 -0.00004 -0.00008 0.00002 -0.00003 0.00002 0.00002 0.00008 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00004 0.00000 0.00004 0.00005 -0.00002 0.00002 -0.00004 -0.00003 0.00006 -0.00008 0.00006 0.00001 -0.00006 0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00002 -0.00001 0.00004 0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00002 -0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00005 -0.00002 0.00003 -0.00041 -0.00035 -0.00040 -0.00100 -0.00096 -0.00097 0.00006 0.00005 0.00005 -0.00021 -0.00027 -0.00009 -0.00000 -0.00003 0.00005 3.29015 3.28311 3.01459 2.99342 3.07172 2.79633 2.75656 2.75854 2.59472 2.06125 2.06317 2.05592 2.06104 2.06163 2.05555 2.51481 2.04797 1.89526 1.74809 2.03163 1.77022 1.96712 2.02255 2.10537 2.13574 2.13543 1.91884 1.92436 1.84217 1.92931 1.92532 1.92210 1.91440 1.92137 1.84144 1.93214 1.92662 1.92589 2.09367 2.05793 2.13096 2.02705 2.11038 2.14569 1.43397 -3.00232 -0.80775 0.82686 -1.00469 3.10439 1.22555 -3.11145 -0.97517 1.10340 -1.02810 -3.10347 1.15854 -0.97161 -3.04949 -2.70461 0.47409 -3.09434 0.03411 0.00854 3.13699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.001762 0.000561 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.236982e-08 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 1.7374 1.5953 1.584 1.6255 1.4797 1.4587 1.4597 1.3731 1.0908 1.0918 1.0879 1.0907 1.091 1.0877 1.3308 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 108.5883 100.1553 116.4048 101.4252 112.7098 115.8853 120.6255 122.3729 122.3476 109.9409 110.2609 105.5477 110.5421 110.3117 110.1267 109.689 110.0881 105.5072 110.7012 110.3867 110.3444 119.9564 117.9111 122.0968 116.1404 120.9159 122.9396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 82.1609 -172.0225 -46.282 47.3727 -57.5638 177.8666 70.2423 -178.2524 -55.8502 63.2776 -58.8508 -177.7602 66.3763 -55.6717 -174.726 -154.9508 27.1786 -177.2879 1.9548 0.4908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0159875501 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:-3.3561,-1.1126,-.1384;-1.9812,1.0673,-1.4889;1.6231,.0688,.8589;1.8572,-.9819,-.31;2.4676,1.3662,.5543;.1286,.5671,.4784;1.8056,-.4217,2.2338;2.9352,-1.9263,-.2505;2.4367,2.0466,-.7091;-.9352,-.273,.5653;-1.9616,-.1243,-.2605;2.9423,-2.4636,.6975;3.8949,-1.4301,-.3964;2.7735,-2.6353,-1.0585;1.4672,2.5151,-.8757;2.6636,1.3704,-1.533;3.2013,2.8174,-.663;-.9367,-1.0317,1.3403; 0.000000 2.909584 0.000000 5.213646 4.415897 0.000000 5.217747 4.508041 1.589032 0.000000 6.367069 4.904683 1.577823 2.575509 0.000000 3.917184 2.927703 1.620706 2.451322 2.472960 0.000000 5.722529 5.514990 1.471081 2.605229 2.540813 2.621362 0.000000 6.344710 5.887827 2.633013 1.434415 3.421553 3.824321 3.116335 0.000000 6.622864 4.591867 2.651898 3.109126 1.435268 2.987745 3.892478 4.030172 0.000000 2.657178 2.666428 2.597664 3.011015 3.777084 1.358262 3.212182 4.287099 4.286525 0.000000 1.713515 1.711499 3.760334 3.914211 4.743768 2.322211 4.527844 5.217852 4.925355 1.325658 0.000000 6.495726 6.441224 2.860003 2.094807 3.861860 4.141339 2.796765 1.089759 4.751455 4.455563 5.517138 0.000000 7.262511 6.477597 2.997286 2.088195 3.280342 4.351928 3.507151 1.090142 3.783039 5.059027 6.001830 1.781075 0.000000 6.382592 6.041694 3.508865 2.033165 4.325175 4.428670 4.083658 1.087094 4.706956 4.687431 5.418784 1.772474 1.774352 0.000000 6.080150 3.790009 3.003007 3.563891 2.089393 2.724065 4.290505 4.719328 1.089592 3.952439 4.370594 5.425803 4.657072 5.316666 0.000000 6.659331 4.654926 2.915219 2.771160 2.096515 3.334299 4.258728 3.547762 1.089746 4.478286 5.024539 4.444422 3.263553 4.035193 1.781539 0.000000 7.662814 5.532037 3.515950 4.045437 2.031207 3.975951 4.564079 4.768975 1.086670 5.307501 5.955745 5.459597 4.312000 5.483721 1.773006 1.771983 0.000000 2.836690 3.674393 2.827521 3.245237 4.237560 2.105640 2.947917 4.280466 5.005552 1.084615 2.106278 4.184523 5.149636 4.700141 4.823850 5.195003 5.995927 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:3.5153,-1.0473,-.0153;2.2887,1.5506,.4448;-1.6222,-.2848,-.4693;-1.5759,-.6852,1.0678;-2.4699,1.0367,-.626;-.1146,.2833,-.6456;-2.0261,-1.3378,-1.4139;-2.5899,-1.5191,1.6457;-2.2464,2.2134,.1648;.9618,-.5391,-.5462;2.1123,-.0663,-.0877;-2.7403,-2.4265,1.0613;-3.5334,-.9799,1.7326;-2.2414,-1.791,2.6388;-1.2916,2.6751,-.085;-2.2782,1.9905,1.2311;-3.0498,2.9042,-.0765;.8644,-1.5659,-.8817; 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0.000000 2.952163 0.000000 5.282780 4.506791 0.000000 5.382806 4.695296 1.595293 0.000000 6.434684 4.989999 1.584041 2.581704 0.000000 3.958530 2.973576 1.625501 2.470151 2.484259 0.000000 5.751995 5.575911 1.479746 2.614230 2.551212 2.632887 0.000000 6.614380 6.120719 2.653992 1.458698 3.376427 3.873533 3.164078 0.000000 6.741032 4.729246 2.667587 3.089017 1.459712 3.028956 3.920701 3.922042 0.000000 2.680146 2.702541 2.629825 3.091463 3.808775 1.373069 3.228195 4.434867 4.351870 0.000000 1.741097 1.737369 3.812666 4.053207 4.791462 2.341167 4.551168 5.429412 5.018426 1.330762 0.000000 6.710269 6.647475 2.942358 2.098299 3.911764 4.225088 2.929346 1.090766 4.733670 4.598094 5.698135 0.000000 7.469565 6.663107 2.915234 2.103043 3.120569 4.310907 3.421792 1.091781 3.598088 5.120995 6.144243 1.793740 0.000000 6.777387 6.306354 3.525272 2.040143 4.223528 4.484695 4.168107 1.087947 4.489962 4.896690 5.705822 1.788091 1.786911 0.000000 6.136661 3.849741 2.983382 3.489957 2.095963 2.724826 4.304363 4.588963 1.090657 3.967386 4.399065 5.380101 4.463266 5.080507 0.000000 6.864683 4.926155 2.913716 2.731116 2.101168 3.401351 4.247199 3.374664 1.090970 4.586638 5.204803 4.337343 3.049708 3.735634 1.794708 0.000000 7.751484 5.629907 3.526220 4.042552 2.040339 3.994393 4.583763 4.670794 1.087749 5.348673 6.017394 5.459871 4.132310 5.266304 1.788653 1.788451 0.000000 2.859701 3.711620 2.833050 3.281637 4.247267 2.110195 2.943888 4.409020 5.043974 1.083739 2.116140 4.310669 5.182970 4.921917 4.824917 5.248742 6.016209 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:3.5786,-1.0847,.0292;2.3762,1.5864,.3963;-1.6217,-.3032,-.4743;-1.6849,-.6699,1.077;-2.4558,1.0219,-.7143;-.0977,.2529,-.5755;-1.9796,-1.3829,-1.4207;-2.8332,-1.3825,1.626;-2.305,2.2039,.1288;.9943,-.5717,-.4622;2.1612,-.0772,-.0564;-2.9062,-2.3733,1.1758;-3.7491,-.8143,1.4523;-2.6413,-1.466,2.6937;-1.3086,2.6265,-.0057;-2.4751,1.9426,1.1743;-3.0631,2.9044,-.2141;.8767,-1.6111,-.7455; 1.1845535 0.3801486 0.3348605 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= 1.50D-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 -6.28264030e-01 5.93555157e-01 1.73160514e+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 -0.011289363 -0.008512873 0.001476949 -0.000637897 0.009988054 -0.010646000 -0.002514521 0.003930934 -0.004438340 -0.005089042 0.002196576 -0.001990477 0.002568004 -0.000989122 0.007475457 0.006545687 0.006577208 0.000875335 0.002050304 -0.003730833 0.008564760 0.009718672 -0.009760435 -0.001059565 0.000937831 0.007546890 -0.011548624 -0.005517610 -0.007677529 0.004763764 0.004354868 -0.000118967 0.002916587 -0.001444408 0.000374870 0.001793381 0.000814342 0.002267493 -0.000167621 -0.001287971 0.000034749 -0.001541360 -0.002075493 -0.000488258 0.001567890 0.000246219 -0.002909425 0.000250175 0.001427920 0.000603626 0.001475434 0.001192459 0.000667043 0.000232255 0.011548624 0.004892530 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1719.56433509226 -1719.56433618094 -0.000001088684 -1719.56433617799 0.000000002954 -1719.56433619534 -0.000000017351 -1719.56433619549 -0.000000000147 -1719.56433619554 -0.000000000052 -1719.56433619550 0.000000000040 -1719.56433620 7 1.715188439962e+03 -6.031531770123e+03 1.617758032333e+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) PT7751.800S 2024-09-19T16:25:14.000 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 0.361376 0.352469 0.609906 -0.321607 -0.243540 -0.213297 -0.361400 -0.270928 -0.361665 -0.878293 -0.043250 0.194173 0.186804 0.181263 0.195827 0.189886 0.184297 0.237979 -0.00000 -101.58099 -101.58053 -77.21934 -19.19537 -19.17419 -19.17223 -19.11125 -10.29481 -10.26721 -10.23111 -10.23100 -9.49511 -9.49474 -7.26022 -7.25976 -7.24956 -7.24950 -7.24936 -7.24905 -6.69944 -4.86223 -4.86155 -4.85973 -1.13392 -1.07726 -1.05631 -0.99681 -0.92978 -0.85313 -0.77785 -0.73179 -0.71701 -0.63441 -0.58124 -0.55933 -0.53955 -0.51663 -0.49086 -0.48266 -0.46889 -0.46150 -0.45700 -0.44612 -0.43526 -0.40175 -0.39683 -0.38150 -0.36733 -0.35708 -0.34984 -0.34458 -0.33665 -0.33267 -0.32704 -0.31846 -0.25848 -0.02287 -0.01946 -0.00999 0.01126 0.01505 0.01821 0.02564 0.03560 0.04194 0.05045 0.05618 0.05983 0.07107 0.07411 0.07712 0.08010 0.08527 0.09180 0.09567 0.10202 0.10579 0.11214 0.11655 0.12110 0.12435 0.13069 0.13242 0.13609 0.14058 0.15010 0.15580 0.15932 0.17663 0.17800 0.18509 0.19095 0.19471 0.20348 0.20790 0.22321 0.22735 0.23015 0.23484 0.23770 0.25239 0.26378 0.26972 0.27767 0.28233 0.28995 0.29660 0.30080 0.30666 0.31470 0.32008 0.32901 0.33266 0.34740 0.35814 0.37866 0.37932 0.38658 0.41142 0.42377 0.42664 0.43798 0.44073 0.44809 0.46966 0.47357 0.47937 0.49134 0.49835 0.50331 0.52353 0.52713 0.53909 0.55529 0.56755 0.58379 0.61342 0.62616 0.64529 0.65190 0.65603 0.67378 0.69076 0.69239 0.71431 0.72102 0.73598 0.75525 0.76222 0.81876 0.82370 0.84607 0.85661 0.88673 0.90466 0.91179 0.91911 0.92363 0.93037 0.94245 0.95654 0.96511 0.98428 0.99881 1.01230 1.02581 1.03907 1.06350 1.06558 1.08850 1.11713 1.12873 1.14163 1.16752 1.18706 1.18984 1.19923 1.20439 1.21965 1.23434 1.25241 1.27265 1.30130 1.33551 1.34663 1.40454 1.44074 1.45190 1.47741 1.52629 1.54571 1.55911 1.56553 1.57219 1.58240 1.60044 1.60441 1.63948 1.65210 1.66786 1.67400 1.69396 1.70584 1.72893 1.74554 1.76883 1.79320 1.80546 1.83539 1.89110 1.90706 1.94150 1.98489 1.99349 2.02687 2.10775 2.13717 2.15441 2.17045 2.19191 2.23632 2.25302 2.27424 2.30391 2.35906 2.42759 2.43285 2.46849 2.47216 2.47937 2.50323 2.50900 2.51387 2.53724 2.54886 2.60774 2.62044 2.63143 2.66389 2.67785 2.75631 2.76541 2.80587 2.83313 2.84817 2.85292 2.85906 2.88673 2.93328 2.96910 2.98837 3.01111 3.02621 3.04228 3.07409 3.08187 3.10285 3.11197 3.12067 3.18453 3.25336 3.33049 3.43707 3.46202 3.59196 3.77325 3.77961 3.78768 3.80124 3.81220 3.95959 3.99222 4.03796 4.96258 4.98087 4.98837 5.01499 5.03754 5.04783 5.11633 5.15765 5.25068 5.44294 5.46083 5.55942 7.29129 9.73468 9.77707 13.93978 13.95751 14.10015 23.47766 23.89425 23.90373 24.13102 25.78442 25.84229 25.88230 25.97425 26.39671 26.46265 49.86285 49.87122 49.88046 49.93128 163.38915 215.72090 215.76823 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 0.329009 0.364211 0.664167 -0.337984 -0.268583 -0.219799 -0.376769 -0.281648 -0.354477 -0.943103 0.030586 0.198183 0.190020 0.185135 0.198455 0.191408 0.188169 0.243018 -0.00000 -8.57399703e-01 7.05716032e-01 1.79827143e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1793 1.7938 4.5707 5.3720 -83.0608 -78.7417 -89.0861 -7.1371 -15.1504 -4.7822 0.5688 4.8878 -5.4566 -7.1371 -15.1504 -4.7822 -42.7638 22.0794 17.9009 -13.3024 6.2273 39.2898 -1.2908 2.6904 13.9511 16.7740 -2830.1245 -765.3206 -390.3641 -37.7916 -102.6571 -42.7518 -13.0781 -43.0928 -26.0168 -564.7311 -554.4057 -211.0321 -39.0502 -30.2464 0.6145 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1719.5643362 3.332E-9 1.112E-5 4.2017676,4.8144172,-9.0161848,-0.5869819,-10.8646503,-1.7742409 C01 [X(C4H7Cl2O4P1)] 1.1568159 -0.2176384 -1.7553803 0.000005704 -0.000014449 0.000009095 0.000001707 -0.000010387 0.000005558 -0.000002872 -0.000020512 -0.000006824 -0.000006788 -0.000001911 0.000000990 0.000012052 0.000022460 0.000008598 -0.000002290 0.000001982 0.000016045 0.000001917 0.000005038 -0.000000191 0.000001719 0.000005335 -0.000000960 -0.000003722 -0.000000756 -0.000014559 0.000032422 -0.000003493 0.000012752 -0.000045142 0.000002274 -0.000024652 0.000007582 0.000002792 0.000005527 0.000007183 0.000009957 -0.000001668 0.000004586 -0.000001399 -0.000001077 -0.000009999 0.000001406 -0.000001880 -0.000002013 -0.000000810 -0.000003620 -0.000003570 0.000007916 -0.000004953 0.000001524 -0.000005443 0.000001819 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:-3.5099,-1.0325,-.0313;-2.1293,1.1694,-1.4317;1.5862,.0406,.8556;1.8662,-1.0221,-.3008;2.4412,1.3417,.5634;.0953,.5342,.4364;1.7394,-.4436,2.2454;3.0465,-1.878,-.2537;2.4818,1.9709,-.753;-1.0078,-.2744,.5586;-2.072,-.0676,-.2131;2.9988,-2.5297,.6196;3.9533,-1.2704,-.2292;3.0156,-2.4679,-1.1673;1.4997,2.3782,-.9961;2.7957,1.2459,-1.5054;3.2139,2.7712,-.6704;-.9884,-1.0475,1.3178; Gaussian 16 GINC-CABRERA ALCAMI Optimization dichlorvos CONF7 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:-3.5099,-1.0325,-.0313;-2.1293,1.1694,-1.4317;1.5862,.0406,.8556;1.8662,-1.0221,-.3008;2.4412,1.3417,.5634;.0953,.5342,.4364;1.7394,-.4436,2.2454;3.0465,-1.878,-.2537;2.4818,1.9709,-.753;-1.0078,-.2744,.5586;-2.072,-.0676,-.2131;2.9988,-2.5297,.6196;3.9533,-1.2704,-.2292;3.0156,-2.4679,-1.1673;1.4997,2.3782,-.9961;2.7957,1.2459,-1.5054;3.2139,2.7712,-.6704;-.9884,-1.0475,1.3178; Optimization dichlorvos CONF7 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 1.7374 1.5953 1.584 1.6255 1.4797 1.4587 1.4597 1.3731 1.0908 1.0918 1.0879 1.0907 1.091 1.0877 1.3308 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 108.5883 100.1553 116.4048 101.4252 112.7098 115.8853 120.6255 122.3729 122.3476 109.9409 110.2609 105.5477 110.5421 110.3117 110.1267 109.689 110.0881 105.5072 110.7012 110.3867 110.3444 119.9564 117.9111 122.0968 116.1404 120.9159 122.9396 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 82.1609 -172.0225 -46.282 47.3727 -57.5638 177.8666 70.2423 -178.2524 -55.8502 63.2776 -58.8508 -177.7602 66.3763 -55.6717 -174.726 -154.9508 27.1786 -177.2879 1.9548 0.4908 179.7335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00147 0.00166 0.00255 0.00442 0.00881 0.02367 0.03695 0.05379 0.08338 0.08348 0.08372 0.08393 0.10064 0.11147 0.11848 0.12126 0.12585 0.13283 0.13472 0.14105 0.14692 0.15163 0.17358 0.18717 0.18864 0.18980 0.19162 0.19715 0.20674 0.22062 0.26962 0.27401 0.30502 0.31438 0.32887 0.33830 0.34005 0.34360 0.34463 0.35400 0.35502 0.35985 0.38276 0.40993 0.41682 0.61870 0.62889 Angle between quadratic step and forces= 78.67 degrees. 1 2 3 0.00469487 0.00001434 0.00000000 0.00001121 0.00000000 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 3.29020 3.28315 3.01467 2.99340 3.07175 2.79632 2.75654 2.75846 2.59472 2.06125 2.06317 2.05592 2.06104 2.06163 2.05555 2.51478 2.04797 1.89522 1.74804 2.03165 1.77020 1.96716 2.02258 2.10531 2.13581 2.13537 1.91883 1.92442 1.84216 1.92932 1.92530 1.92207 1.91443 1.92140 1.84145 1.93210 1.92661 1.92587 2.09363 2.05794 2.13099 2.02703 2.11038 2.14570 1.43398 -3.00236 -0.80777 0.82681 -1.00468 3.10436 1.22596 -3.11109 -0.97477 1.10440 -1.02714 -3.10250 1.15848 -0.97165 -3.04954 -2.70440 0.47436 -3.09426 0.03412 0.00857 3.13694 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00008 -0.00003 -0.00001 0.00004 0.00005 -0.00007 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00009 -0.00000 0.00010 0.00006 -0.00005 -0.00006 -0.00006 0.00002 -0.00015 -0.00010 0.00043 0.00007 -0.00011 0.00004 -0.00003 0.00001 0.00004 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00007 0.00017 -0.00009 0.00009 -0.00002 -0.00007 -0.00073 -0.00075 -0.00070 0.00024 0.00017 0.00022 -0.00278 -0.00267 -0.00278 -0.00224 -0.00217 -0.00217 0.00006 0.00004 0.00003 -0.00509 -0.00536 -0.00045 -0.00045 -0.00015 -0.00016 -0.00002 0.00001 0.00002 0.00008 -0.00003 -0.00001 0.00004 0.00005 -0.00007 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00009 -0.00000 0.00010 0.00006 -0.00005 -0.00006 -0.00006 0.00002 -0.00015 -0.00010 0.00043 0.00007 -0.00011 0.00004 -0.00003 0.00001 0.00004 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00007 0.00017 -0.00009 0.00009 -0.00002 -0.00007 -0.00073 -0.00075 -0.00070 0.00024 0.00017 0.00022 -0.00278 -0.00267 -0.00278 -0.00224 -0.00217 -0.00217 0.00006 0.00004 0.00003 -0.00509 -0.00536 -0.00045 -0.00045 -0.00015 -0.00016 3.29018 3.28317 3.01468 2.99348 3.07173 2.79631 2.75658 2.75851 2.59465 2.06126 2.06318 2.05593 2.06105 2.06164 2.05556 2.51486 2.04797 1.89533 1.74810 2.03160 1.77014 1.96710 2.02260 2.10517 2.13571 2.13580 1.91890 1.92430 1.84219 1.92929 1.92531 1.92211 1.91441 1.92141 1.84144 1.93213 1.92660 1.92588 2.09356 2.05811 2.13090 2.02712 2.11036 2.14563 1.43325 -3.00311 -0.80848 0.82705 -1.00451 3.10458 1.22318 -3.11376 -0.97755 1.10216 -1.02931 -3.10467 1.15855 -0.97162 -3.04951 -2.70949 0.46899 -3.09470 0.03367 0.00841 3.13678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.019021 0.004694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.846823e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 319 A 308 A 308 500 319 56 56 979.0323291319 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 -0.0159485255 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.952163 0.000000 5.282780 4.506791 0.000000 5.382806 4.695296 1.595293 0.000000 6.434684 4.989999 1.584041 2.581704 0.000000 3.958530 2.973576 1.625501 2.470151 2.484259 0.000000 5.751995 5.575911 1.479746 2.614230 2.551212 2.632887 0.000000 6.614380 6.120719 2.653992 1.458698 3.376427 3.873533 3.164078 0.000000 6.741032 4.729246 2.667587 3.089017 1.459712 3.028956 3.920701 3.922042 0.000000 2.680146 2.702541 2.629825 3.091463 3.808775 1.373069 3.228195 4.434867 4.351870 0.000000 1.741097 1.737369 3.812666 4.053207 4.791462 2.341167 4.551168 5.429412 5.018426 1.330762 0.000000 6.710269 6.647475 2.942358 2.098299 3.911764 4.225088 2.929346 1.090766 4.733670 4.598094 5.698135 0.000000 7.469565 6.663107 2.915234 2.103043 3.120569 4.310907 3.421792 1.091781 3.598088 5.120995 6.144243 1.793740 0.000000 6.777387 6.306354 3.525272 2.040143 4.223528 4.484695 4.168107 1.087947 4.489962 4.896690 5.705822 1.788091 1.786911 0.000000 6.136661 3.849741 2.983382 3.489957 2.095963 2.724826 4.304363 4.588963 1.090657 3.967386 4.399065 5.380101 4.463266 5.080507 0.000000 6.864683 4.926155 2.913716 2.731116 2.101168 3.401351 4.247199 3.374664 1.090970 4.586638 5.204803 4.337343 3.049708 3.735634 1.794708 0.000000 7.751484 5.629907 3.526220 4.042552 2.040339 3.994393 4.583763 4.670794 1.087749 5.348673 6.017394 5.459871 4.132310 5.266304 1.788653 1.788451 0.000000 2.859701 3.711620 2.833050 3.281637 4.247267 2.110195 2.943888 4.409020 5.043974 1.083739 2.116140 4.310669 5.182970 4.921917 4.824917 5.248742 6.016209 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:3.5786,-1.0847,.0292;2.3762,1.5864,.3963;-1.6217,-.3032,-.4743;-1.6849,-.6699,1.077;-2.4558,1.0219,-.7143;-.0977,.2529,-.5755;-1.9796,-1.3829,-1.4207;-2.8332,-1.3825,1.626;-2.305,2.2039,.1288;.9943,-.5717,-.4622;2.1612,-.0772,-.0564;-2.9062,-2.3733,1.1758;-3.7491,-.8143,1.4523;-2.6413,-1.466,2.6937;-1.3086,2.6265,-.0057;-2.4751,1.9426,1.1743;-3.0631,2.9044,-.2141;.8767,-1.6111,-.7455; 1.1845535 0.3801486 0.3348605 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 308 RedAO= T EigKep= 1.50D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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 -1719.56433619552 -1719.56433620 1 1.715188438448e+03 -6.031531769427e+03 1.617758033151e+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= 9.70D+01 6.14D+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= 1.31D+01 9.53D-01. 54 vectors produced by pass 2 Test12= 2.48D-14 1.75D-09 XBig12= 2.68D-01 7.78D-02. 54 vectors produced by pass 3 Test12= 2.48D-14 1.75D-09 XBig12= 3.23D-03 8.24D-03. 54 vectors produced by pass 4 Test12= 2.48D-14 1.75D-09 XBig12= 1.06D-05 4.46D-04. 43 vectors produced by pass 5 Test12= 2.48D-14 1.75D-09 XBig12= 2.09D-08 1.73D-05. 17 vectors produced by pass 6 Test12= 2.48D-14 1.75D-09 XBig12= 2.61D-11 5.67D-07. 3 vectors produced by pass 7 Test12= 2.48D-14 1.75D-09 XBig12= 3.18D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 333 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.054 1.214 139.649 6.886 8.786 108.172 163.365 1.971 154.043 11.877 12.168 119.911 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2558S 2024-09-19T16:30:37.000 -101.58099 -101.58053 -77.21934 -19.19537 -19.17419 -19.17223 -19.11125 -10.29481 -10.26721 -10.23111 -10.23100 -9.49511 -9.49474 -7.26022 -7.25976 -7.24956 -7.24950 -7.24936 -7.24905 -6.69944 -4.86223 -4.86155 -4.85973 -1.13392 -1.07726 -1.05631 -0.99681 -0.92978 -0.85313 -0.77785 -0.73179 -0.71701 -0.63441 -0.58124 -0.55933 -0.53955 -0.51663 -0.49086 -0.48266 -0.46889 -0.46150 -0.45700 -0.44612 -0.43526 -0.40175 -0.39683 -0.38150 -0.36733 -0.35708 -0.34984 -0.34458 -0.33665 -0.33267 -0.32704 -0.31846 -0.25848 -0.02287 -0.01946 -0.00999 0.01126 0.01505 0.01821 0.02564 0.03560 0.04194 0.05045 0.05618 0.05983 0.07107 0.07411 0.07712 0.08010 0.08527 0.09180 0.09567 0.10202 0.10579 0.11214 0.11655 0.12110 0.12435 0.13069 0.13242 0.13609 0.14058 0.15010 0.15580 0.15932 0.17663 0.17800 0.18509 0.19095 0.19471 0.20348 0.20790 0.22321 0.22735 0.23015 0.23484 0.23770 0.25239 0.26378 0.26972 0.27767 0.28233 0.28995 0.29660 0.30080 0.30666 0.31470 0.32008 0.32901 0.33266 0.34740 0.35814 0.37866 0.37932 0.38658 0.41142 0.42377 0.42664 0.43798 0.44073 0.44809 0.46966 0.47357 0.47937 0.49134 0.49835 0.50331 0.52353 0.52713 0.53909 0.55529 0.56755 0.58379 0.61342 0.62616 0.64529 0.65190 0.65603 0.67378 0.69076 0.69239 0.71431 0.72102 0.73598 0.75525 0.76222 0.81876 0.82370 0.84607 0.85661 0.88673 0.90466 0.91179 0.91911 0.92363 0.93037 0.94245 0.95654 0.96511 0.98428 0.99881 1.01230 1.02581 1.03907 1.06350 1.06558 1.08850 1.11713 1.12873 1.14163 1.16752 1.18706 1.18984 1.19923 1.20439 1.21965 1.23434 1.25241 1.27265 1.30130 1.33551 1.34663 1.40454 1.44074 1.45190 1.47741 1.52629 1.54571 1.55911 1.56553 1.57219 1.58240 1.60044 1.60441 1.63948 1.65210 1.66786 1.67400 1.69396 1.70584 1.72893 1.74554 1.76883 1.79320 1.80546 1.83539 1.89110 1.90706 1.94150 1.98489 1.99349 2.02687 2.10775 2.13717 2.15441 2.17045 2.19191 2.23632 2.25302 2.27424 2.30391 2.35906 2.42759 2.43285 2.46849 2.47216 2.47937 2.50323 2.50900 2.51387 2.53724 2.54886 2.60774 2.62044 2.63143 2.66389 2.67785 2.75631 2.76541 2.80587 2.83313 2.84817 2.85292 2.85906 2.88673 2.93328 2.96910 2.98837 3.01111 3.02621 3.04228 3.07409 3.08187 3.10285 3.11197 3.12067 3.18453 3.25336 3.33049 3.43707 3.46202 3.59196 3.77325 3.77961 3.78768 3.80124 3.81220 3.95959 3.99222 4.03796 4.96258 4.98087 4.98837 5.01499 5.03754 5.04783 5.11633 5.15765 5.25068 5.44294 5.46083 5.55942 7.29129 9.73468 9.77707 13.93978 13.95751 14.10015 23.47766 23.89425 23.90373 24.13102 25.78442 25.84229 25.88230 25.97425 26.39671 26.46265 49.86285 49.87122 49.88046 49.93128 163.38915 215.72090 215.76823 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 0.329009 0.364211 0.664167 -0.337984 -0.268583 -0.219799 -0.376769 -0.281648 -0.354477 -0.943103 0.030586 0.198183 0.190020 0.185135 0.198455 0.191408 0.188169 0.243018 -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 0.329009 0.364211 0.664167 -0.337984 -0.268583 -0.219799 -0.376769 0.291691 0.223555 -0.700085 0.030586 -0.00000 -8.57400642e-01 7.05716051e-01 1.79827081e+00 1.57053806e+02 1.21407993e+00 1.39648985e+02 6.88577546e+00 8.78604630e+00 1.08171734e+02 -10.8177 -0.0020 -0.0017 0.0005 9.7397 14.9810 18.6277 32.0589 62.2724 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 16.2133 30.9882 61.7885 77.6360 88.2047 106.8345 135.4031 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0.719967e+01 0.857312 1.974035 3 0.387858e+01 0.588673 1.355469 4 0.320033e+01 0.505195 1.163254 5 0.288473e+01 0.460104 1.059430 6 0.248245e+01 0.394881 0.909247 7 0.208449e+01 0.319001 0.734527 8 0.173998e+01 0.240543 0.553872 9 0.171991e+01 0.235505 0.542270 10 0.162828e+01 0.211729 0.487525 11 0.144556e+01 0.160037 0.368498 12 0.136455e+01 0.134990 0.310825 13 0.124623e+01 0.095599 0.220125 14 0.122300e+01 0.087427 0.201309 15 0.117430e+01 0.069780 0.160674 16 0.114581e+01 0.059114 0.136115 17 0.111706e+01 0.048076 0.110698 18 0.109968e+01 0.041267 0.095021 19 0.109239e+01 0.038377 0.088366 0.100000e+01 0.000000 0.000000 0.128212e+09 8.107928 18.669193 0.223502e+07 6.349282 14.619762 anol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1793 1.7938 4.5707 5.3720 -83.0608 -78.7417 -89.0861 -7.1371 -15.1504 -4.7822 0.5687 4.8878 -5.4566 -7.1371 -15.1504 -4.7822 -42.7638 22.0794 17.9009 -13.3024 6.2273 39.2898 -1.2908 2.6904 13.9511 16.7740 -2830.1248 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1719.5643362 4.003E-9 1.111E-5 0.1193632 0.1331533 -1719.4311829 -1719.4302387 -1719.4889044 4.201763,4.8144205,-9.0161836,-0.5869823,-10.8646552,-1.7742384 C01 [X(C4H7Cl2O4P1)] 1.1568167 -0.2176381 -1.7553796 -0.6603507 -0.3330232 0.0108361 -0.4313438 -0.3340618 0.1198295 0.0824048 0.1540133 -0.1011219 -0.1179222 -0.072042 0.003546 0.0155413 -0.4666135 0.4587327 -0.0829922 0.4180671 -0.4197229 3.8838055 0.2560516 0.1119936 -0.4379418 3.2786444 -0.406191 0.0635293 0.1530713 3.1954461 -1.3631859 0.4875069 0.1448745 0.6991502 -1.4731497 -0.2510752 0.3346288 -0.5019741 -1.0445436 -0.9989694 -0.4261096 0.1825689 -0.390211 -1.5600387 0.5454377 0.2576278 0.5499359 -1.2832544 -3.054118 -0.1669942 -0.6088816 -0.5645615 -0.734628 -0.0860258 -0.3316602 0.093554 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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:-3.5099,-1.0325,-.0313;-2.1293,1.1694,-1.4317;1.5862,.0406,.8556;1.8662,-1.0221,-.3008;2.4412,1.3417,.5634;.0953,.5342,.4364;1.7394,-.4436,2.2454;3.0465,-1.878,-.2537;2.4818,1.9709,-.753;-1.0078,-.2744,.5586;-2.072,-.0676,-.2131;2.9988,-2.5297,.6196;3.9533,-1.2704,-.2292;3.0156,-2.4679,-1.1673;1.4997,2.3782,-.9961;2.7957,1.2459,-1.5054;3.2139,2.7712,-.6704;-.9884,-1.0475,1.3178; 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:-3.5099,-1.0325,-.0313;-2.1293,1.1694,-1.4317;1.5862,.0406,.8556;1.8662,-1.0221,-.3008;2.4412,1.3417,.5634;.0953,.5342,.4364;1.7394,-.4436,2.2454;3.0465,-1.878,-.2537;2.4818,1.9709,-.753;-1.0078,-.2744,.5586;-2.072,-.0676,-.2131;2.9988,-2.5297,.6196;3.9533,-1.2704,-.2292;3.0156,-2.4679,-1.1673;1.4997,2.3782,-.9961;2.7957,1.2459,-1.5054;3.2139,2.7712,-.6704;-.9884,-1.0475,1.3178; 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 CONF7 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 56 979.0323291319 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 -0.0159485255 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.952163 0.000000 5.282780 4.506791 0.000000 5.382806 4.695296 1.595293 0.000000 6.434684 4.989999 1.584041 2.581704 0.000000 3.958530 2.973576 1.625501 2.470151 2.484259 0.000000 5.751995 5.575911 1.479746 2.614230 2.551212 2.632887 0.000000 6.614380 6.120719 2.653992 1.458698 3.376427 3.873533 3.164078 0.000000 6.741032 4.729246 2.667587 3.089017 1.459712 3.028956 3.920701 3.922042 0.000000 2.680146 2.702541 2.629825 3.091463 3.808775 1.373069 3.228195 4.434867 4.351870 0.000000 1.741097 1.737369 3.812666 4.053207 4.791462 2.341167 4.551168 5.429412 5.018426 1.330762 0.000000 6.710269 6.647475 2.942358 2.098299 3.911764 4.225088 2.929346 1.090766 4.733670 4.598094 5.698135 0.000000 7.469565 6.663107 2.915234 2.103043 3.120569 4.310907 3.421792 1.091781 3.598088 5.120995 6.144243 1.793740 0.000000 6.777387 6.306354 3.525272 2.040143 4.223528 4.484695 4.168107 1.087947 4.489962 4.896690 5.705822 1.788091 1.786911 0.000000 6.136661 3.849741 2.983382 3.489957 2.095963 2.724826 4.304363 4.588963 1.090657 3.967386 4.399065 5.380101 4.463266 5.080507 0.000000 6.864683 4.926155 2.913716 2.731116 2.101168 3.401351 4.247199 3.374664 1.090970 4.586638 5.204803 4.337343 3.049708 3.735634 1.794708 0.000000 7.751484 5.629907 3.526220 4.042552 2.040339 3.994393 4.583763 4.670794 1.087749 5.348673 6.017394 5.459871 4.132310 5.266304 1.788653 1.788451 0.000000 2.859701 3.711620 2.833050 3.281637 4.247267 2.110195 2.943888 4.409020 5.043974 1.083739 2.116140 4.310669 5.182970 4.921917 4.824917 5.248742 6.016209 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:3.5786,-1.0847,.0292;2.3762,1.5864,.3963;-1.6217,-.3032,-.4743;-1.6849,-.6699,1.077;-2.4558,1.0219,-.7143;-.0977,.2529,-.5755;-1.9796,-1.3829,-1.4207;-2.8332,-1.3825,1.626;-2.305,2.2039,.1288;.9943,-.5717,-.4622;2.1612,-.0772,-.0564;-2.9062,-2.3733,1.1758;-3.7491,-.8143,1.4523;-2.6413,-1.466,2.6937;-1.3086,2.6265,-.0057;-2.4751,1.9426,1.1743;-3.0631,2.9044,-.2141;.8767,-1.6111,-.7455; 1.1845535 0.3801486 0.3348605 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 308 RedAO= T EigKep= 1.50D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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 -1719.56433619558 -1719.56433620 1 1.715188439813e+03 -6.031531767093e+03 1.617758029451e+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. PT56S 2024-09-19T16:30:44.000 -101.58099 -101.58053 -77.21934 -19.19537 -19.17419 -19.17223 -19.11125 -10.29481 -10.26721 -10.23111 -10.23100 -9.49511 -9.49474 -7.26022 -7.25976 -7.24956 -7.24950 -7.24936 -7.24905 -6.69944 -4.86223 -4.86155 -4.85973 -1.13392 -1.07726 -1.05631 -0.99681 -0.92978 -0.85313 -0.77785 -0.73179 -0.71701 -0.63441 -0.58124 -0.55933 -0.53955 -0.51663 -0.49086 -0.48266 -0.46889 -0.46150 -0.45700 -0.44612 -0.43526 -0.40175 -0.39683 -0.38150 -0.36733 -0.35708 -0.34984 -0.34458 -0.33665 -0.33267 -0.32704 -0.31846 -0.25848 -0.02287 -0.01946 -0.00999 0.01126 0.01505 0.01821 0.02564 0.03560 0.04194 0.05045 0.05618 0.05983 0.07107 0.07411 0.07712 0.08010 0.08527 0.09180 0.09567 0.10202 0.10579 0.11214 0.11655 0.12110 0.12435 0.13069 0.13242 0.13609 0.14058 0.15010 0.15580 0.15932 0.17663 0.17800 0.18509 0.19095 0.19471 0.20348 0.20790 0.22321 0.22735 0.23015 0.23484 0.23770 0.25239 0.26378 0.26972 0.27767 0.28233 0.28995 0.29660 0.30080 0.30666 0.31470 0.32008 0.32901 0.33266 0.34740 0.35814 0.37866 0.37932 0.38658 0.41142 0.42377 0.42664 0.43798 0.44073 0.44809 0.46966 0.47357 0.47937 0.49134 0.49835 0.50331 0.52353 0.52713 0.53909 0.55529 0.56755 0.58379 0.61342 0.62616 0.64529 0.65190 0.65603 0.67378 0.69076 0.69239 0.71431 0.72102 0.73598 0.75525 0.76222 0.81876 0.82370 0.84607 0.85661 0.88673 0.90466 0.91179 0.91911 0.92363 0.93037 0.94245 0.95654 0.96511 0.98428 0.99881 1.01230 1.02581 1.03907 1.06350 1.06558 1.08850 1.11713 1.12873 1.14163 1.16752 1.18706 1.18984 1.19923 1.20439 1.21965 1.23434 1.25241 1.27265 1.30130 1.33551 1.34663 1.40454 1.44074 1.45190 1.47741 1.52629 1.54571 1.55911 1.56553 1.57219 1.58240 1.60044 1.60441 1.63948 1.65210 1.66786 1.67400 1.69396 1.70584 1.72893 1.74554 1.76883 1.79320 1.80546 1.83539 1.89110 1.90706 1.94150 1.98489 1.99349 2.02687 2.10775 2.13717 2.15441 2.17045 2.19191 2.23632 2.25302 2.27424 2.30391 2.35906 2.42759 2.43285 2.46849 2.47216 2.47937 2.50323 2.50900 2.51387 2.53724 2.54886 2.60774 2.62044 2.63143 2.66389 2.67785 2.75631 2.76541 2.80587 2.83313 2.84817 2.85292 2.85906 2.88673 2.93328 2.96910 2.98837 3.01111 3.02621 3.04228 3.07409 3.08187 3.10285 3.11197 3.12067 3.18453 3.25336 3.33049 3.43707 3.46202 3.59196 3.77325 3.77961 3.78768 3.80124 3.81220 3.95959 3.99222 4.03796 4.96258 4.98087 4.98837 5.01499 5.03754 5.04783 5.11633 5.15765 5.25068 5.44294 5.46083 5.55942 7.29129 9.73468 9.77707 13.93978 13.95751 14.10015 23.47766 23.89425 23.90373 24.13102 25.78442 25.84229 25.88230 25.97425 26.39671 26.46265 49.86285 49.87122 49.88046 49.93128 163.38915 215.72090 215.76823 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 0.329009 0.364211 0.664167 -0.337984 -0.268583 -0.219799 -0.376768 -0.281648 -0.354477 -0.943103 0.030587 0.198183 0.190020 0.185135 0.198455 0.191408 0.188169 0.243018 -0.00000 -2.1793 1.7938 4.5707 5.3720 -83.0608 -78.7417 -89.0861 -7.1371 -15.1504 -4.7822 0.5688 4.8878 -5.4566 -7.1371 -15.1504 -4.7822 -42.7638 22.0794 17.9009 -13.3024 6.2273 39.2898 -1.2908 2.6904 13.9511 16.7740 -2830.1244 -765.3206 -390.3641 -37.7916 -102.6571 -42.7518 -13.0781 -43.0928 -26.0168 -564.7310 -554.4057 -211.0321 -39.0502 -30.2464 0.6145 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction dichlorvos CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1719.5643362 RMSD=4.519e-09 Dipole=1.1568154,-0.2176386,-1.7553803 Quadrupole=4.2017707,4.8144146,-9.0161854,-0.5869826,-10.8646482,-1.7742425 PG=C01 [X(C4H7Cl2O4P1)] 0 -3.5098721971 -1.0324541624 -0.0312521414 0 -2.1293423921 1.1693702217 -1.4317430765 0 1.5861985422 0.0405785232 0.8555583124 0 1.8661699956 -1.0221352868 -0.3008211927 0 2.4411771324 1.3416791276 0.5634377796 0 0.0952609696 0.5341703407 0.4363612545 0 1.7394493232 -0.4435800417 2.2454338283 0 3.0464710776 -1.8779776173 -0.2536835371 0 2.4817988633 1.9709432565 -0.753048 0 -1.0077532266 -0.2743730609 0.558575739 0 -2.0720487425 -0.0675576422 -0.2130648003 0 2.9987518722 -2.5297348766 0.6196463777 0 3.9532748374 -1.2704465052 -0.2292239923 0 3.0156100417 -2.4678853898 -1.1672948524 0 1.499651096 2.378156618 -0.996146123 0 2.7956673163 1.2459096211 -1.5053961005 0 3.2139202768 2.7711735574 -0.670416371 0 -0.988409817 -1.047499776 1.3177806216 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:-3.5099,-1.0325,-.0313;-2.1293,1.1694,-1.4317;1.5862,.0406,.8556;1.8662,-1.0221,-.3008;2.4412,1.3417,.5634;.0953,.5342,.4364;1.7394,-.4436,2.2454;3.0465,-1.878,-.2537;2.4818,1.9709,-.753;-1.0078,-.2744,.5586;-2.072,-.0676,-.2131;2.9988,-2.5297,.6196;3.9533,-1.2704,-.2292;3.0156,-2.4679,-1.1673;1.4997,2.3782,-.9961;2.7957,1.2459,-1.5054;3.2139,2.7712,-.6704;-.9884,-1.0475,1.3178; 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 CONF7 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 56 979.0323291319 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 -0.0159485255 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.952163 0.000000 5.282780 4.506791 0.000000 5.382806 4.695296 1.595293 0.000000 6.434684 4.989999 1.584041 2.581704 0.000000 3.958530 2.973576 1.625501 2.470151 2.484259 0.000000 5.751995 5.575911 1.479746 2.614230 2.551212 2.632887 0.000000 6.614380 6.120719 2.653992 1.458698 3.376427 3.873533 3.164078 0.000000 6.741032 4.729246 2.667587 3.089017 1.459712 3.028956 3.920701 3.922042 0.000000 2.680146 2.702541 2.629825 3.091463 3.808775 1.373069 3.228195 4.434867 4.351870 0.000000 1.741097 1.737369 3.812666 4.053207 4.791462 2.341167 4.551168 5.429412 5.018426 1.330762 0.000000 6.710269 6.647475 2.942358 2.098299 3.911764 4.225088 2.929346 1.090766 4.733670 4.598094 5.698135 0.000000 7.469565 6.663107 2.915234 2.103043 3.120569 4.310907 3.421792 1.091781 3.598088 5.120995 6.144243 1.793740 0.000000 6.777387 6.306354 3.525272 2.040143 4.223528 4.484695 4.168107 1.087947 4.489962 4.896690 5.705822 1.788091 1.786911 0.000000 6.136661 3.849741 2.983382 3.489957 2.095963 2.724826 4.304363 4.588963 1.090657 3.967386 4.399065 5.380101 4.463266 5.080507 0.000000 6.864683 4.926155 2.913716 2.731116 2.101168 3.401351 4.247199 3.374664 1.090970 4.586638 5.204803 4.337343 3.049708 3.735634 1.794708 0.000000 7.751484 5.629907 3.526220 4.042552 2.040339 3.994393 4.583763 4.670794 1.087749 5.348673 6.017394 5.459871 4.132310 5.266304 1.788653 1.788451 0.000000 2.859701 3.711620 2.833050 3.281637 4.247267 2.110195 2.943888 4.409020 5.043974 1.083739 2.116140 4.310669 5.182970 4.921917 4.824917 5.248742 6.016209 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:3.5786,-1.0847,.0292;2.3762,1.5864,.3963;-1.6217,-.3032,-.4743;-1.6849,-.6699,1.077;-2.4558,1.0219,-.7143;-.0977,.2529,-.5755;-1.9796,-1.3829,-1.4207;-2.8332,-1.3825,1.626;-2.305,2.2039,.1288;.9943,-.5717,-.4622;2.1612,-.0772,-.0564;-2.9062,-2.3733,1.1758;-3.7491,-.8143,1.4523;-2.6413,-1.466,2.6937;-1.3086,2.6265,-.0057;-2.4751,1.9426,1.1743;-3.0631,2.9044,-.2141;.8767,-1.6111,-.7455; 1.1845535 0.3801486 0.3348605 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 308 RedAO= T EigKep= 1.50D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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 -1719.56433619558 -1719.56433620 1 1.715188439813e+03 -6.031531767093e+03 1.617758029451e+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 5.3898 230.04 0.0000 0.000 56 58 0.69091 -1719.36626492 2 Singlet-A 5.6781 218.36 0.0021 0.000 56 57 0.10537 56 59 0.64211 56 60 -0.23017 3 Singlet-A 6.1462 201.73 0.4867 0.000 56 57 0.68063 4 Singlet-A 6.4004 193.71 0.0055 0.000 56 59 0.20319 56 60 0.53007 56 61 0.18177 56 62 0.34380 5 Singlet-A 6.7361 184.06 0.0088 0.000 56 59 -0.13606 56 60 -0.27486 56 61 0.54639 56 62 0.25162 56 63 0.16768 6 Singlet-A 6.8765 180.30 0.0021 0.000 56 60 -0.11099 56 61 -0.37940 56 62 0.50615 56 63 0.22783 56 65 -0.10531 56 66 0.10941 7 Singlet-A 7.0941 174.77 0.0059 0.000 56 60 0.23838 56 62 -0.21557 56 63 0.59517 56 65 -0.10111 8 Singlet-A 7.1641 173.06 0.0001 0.000 53 57 0.32910 54 57 0.55683 55 57 -0.26819 9 Singlet-A 7.2597 170.78 0.0306 0.000 51 57 -0.14331 53 58 0.40405 54 58 0.52282 55 58 -0.11274 10 Singlet-A 7.2770 170.38 0.0040 0.000 53 57 0.18593 54 57 0.20292 55 57 0.63222 PT1517.100S 2024-09-19T16:33:56.000 -101.58099 -101.58053 -77.21934 -19.19537 -19.17419 -19.17223 -19.11125 -10.29481 -10.26721 -10.23111 -10.23100 -9.49511 -9.49474 -7.26022 -7.25976 -7.24956 -7.24950 -7.24936 -7.24905 -6.69944 -4.86223 -4.86155 -4.85973 -1.13392 -1.07726 -1.05631 -0.99681 -0.92978 -0.85313 -0.77785 -0.73179 -0.71701 -0.63441 -0.58124 -0.55933 -0.53955 -0.51663 -0.49086 -0.48266 -0.46889 -0.46150 -0.45700 -0.44612 -0.43526 -0.40175 -0.39683 -0.38150 -0.36733 -0.35708 -0.34984 -0.34458 -0.33665 -0.33267 -0.32704 -0.31846 -0.25848 -0.02287 -0.01946 -0.00999 0.01126 0.01505 0.01821 0.02564 0.03560 0.04194 0.05045 0.05618 0.05983 0.07107 0.07411 0.07712 0.08010 0.08527 0.09180 0.09567 0.10202 0.10579 0.11214 0.11655 0.12110 0.12435 0.13069 0.13242 0.13609 0.14058 0.15010 0.15580 0.15932 0.17663 0.17800 0.18509 0.19095 0.19471 0.20348 0.20790 0.22321 0.22735 0.23015 0.23484 0.23770 0.25239 0.26378 0.26972 0.27767 0.28233 0.28995 0.29660 0.30080 0.30666 0.31470 0.32008 0.32901 0.33266 0.34740 0.35814 0.37866 0.37932 0.38658 0.41142 0.42377 0.42664 0.43798 0.44073 0.44809 0.46966 0.47357 0.47937 0.49134 0.49835 0.50331 0.52353 0.52713 0.53909 0.55529 0.56755 0.58379 0.61342 0.62616 0.64529 0.65190 0.65603 0.67378 0.69076 0.69239 0.71431 0.72102 0.73598 0.75525 0.76222 0.81876 0.82370 0.84607 0.85661 0.88673 0.90466 0.91179 0.91911 0.92363 0.93037 0.94245 0.95654 0.96511 0.98428 0.99881 1.01230 1.02581 1.03907 1.06350 1.06558 1.08850 1.11713 1.12873 1.14163 1.16752 1.18706 1.18984 1.19923 1.20439 1.21965 1.23434 1.25241 1.27265 1.30130 1.33551 1.34663 1.40454 1.44074 1.45190 1.47741 1.52629 1.54571 1.55911 1.56553 1.57219 1.58240 1.60044 1.60441 1.63948 1.65210 1.66786 1.67400 1.69396 1.70584 1.72893 1.74554 1.76883 1.79320 1.80546 1.83539 1.89110 1.90706 1.94150 1.98489 1.99349 2.02687 2.10775 2.13717 2.15441 2.17045 2.19191 2.23632 2.25302 2.27424 2.30391 2.35906 2.42759 2.43285 2.46849 2.47216 2.47937 2.50323 2.50900 2.51387 2.53724 2.54886 2.60774 2.62044 2.63143 2.66389 2.67785 2.75631 2.76541 2.80587 2.83313 2.84817 2.85292 2.85906 2.88673 2.93328 2.96910 2.98837 3.01111 3.02621 3.04228 3.07409 3.08187 3.10285 3.11197 3.12067 3.18453 3.25336 3.33049 3.43707 3.46202 3.59196 3.77325 3.77961 3.78768 3.80124 3.81220 3.95959 3.99222 4.03796 4.96258 4.98087 4.98837 5.01499 5.03754 5.04783 5.11633 5.15765 5.25068 5.44294 5.46083 5.55942 7.29129 9.73468 9.77707 13.93978 13.95751 14.10015 23.47766 23.89425 23.90373 24.13102 25.78442 25.84229 25.88230 25.97425 26.39671 26.46265 49.86285 49.87122 49.88046 49.93128 163.38915 215.72090 215.76823 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 0.329009 0.364211 0.664167 -0.337984 -0.268583 -0.219799 -0.376768 -0.281648 -0.354477 -0.943103 0.030587 0.198183 0.190020 0.185135 0.198455 0.191408 0.188169 0.243018 -0.00000 -2.1793 1.7938 4.5707 5.3720 -83.0608 -78.7417 -89.0861 -7.1371 -15.1504 -4.7822 0.5688 4.8878 -5.4566 -7.1371 -15.1504 -4.7822 -42.7638 22.0794 17.9009 -13.3024 6.2273 39.2898 -1.2908 2.6904 13.9511 16.7740 -2830.1244 -765.3206 -390.3641 -37.7916 -102.6571 -42.7518 -13.0781 -43.0928 -26.0168 -564.7310 -554.4057 -211.0321 -39.0502 -30.2464 0.6145 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum dichlorvos CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1719.5643362 RMSD=4.514e-09 PG=C01 [X(C4H7Cl2O4P1)] 0 -3.5098721971 -1.0324541624 -0.0312521414 0 -2.1293423921 1.1693702217 -1.4317430765 0 1.5861985422 0.0405785232 0.8555583124 0 1.8661699956 -1.0221352868 -0.3008211927 0 2.4411771324 1.3416791276 0.5634377796 0 0.0952609696 0.5341703407 0.4363612545 0 1.7394493232 -0.4435800417 2.2454338283 0 3.0464710776 -1.8779776173 -0.2536835371 0 2.4817988633 1.9709432565 -0.753048 0 -1.0077532266 -0.2743730609 0.558575739 0 -2.0720487425 -0.0675576422 -0.2130648003 0 2.9987518722 -2.5297348766 0.6196463777 0 3.9532748374 -1.2704465052 -0.2292239923 0 3.0156100417 -2.4678853898 -1.1672948524 0 1.499651096 2.378156618 -0.996146123 0 2.7956673163 1.2459096211 -1.5053961005 0 3.2139202768 2.7711735574 -0.670416371 0 -0.988409817 -1.047499776 1.3177806216 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:-3.5099,-1.0325,-.0313;-2.1293,1.1694,-1.4317;1.5862,.0406,.8556;1.8662,-1.0221,-.3008;2.4412,1.3417,.5634;.0953,.5342,.4364;1.7394,-.4436,2.2454;3.0465,-1.878,-.2537;2.4818,1.9709,-.753;-1.0078,-.2744,.5586;-2.072,-.0676,-.2131;2.9988,-2.5297,.6196;3.9533,-1.2704,-.2292;3.0156,-2.4679,-1.1673;1.4997,2.3782,-.9961;2.7957,1.2459,-1.5054;3.2139,2.7712,-.6704;-.9884,-1.0475,1.3178; 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 CONF7 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 56 979.0323291319 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 -0.0159485255 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.952163 0.000000 5.282780 4.506791 0.000000 5.382806 4.695296 1.595293 0.000000 6.434684 4.989999 1.584041 2.581704 0.000000 3.958530 2.973576 1.625501 2.470151 2.484259 0.000000 5.751995 5.575911 1.479746 2.614230 2.551212 2.632887 0.000000 6.614380 6.120719 2.653992 1.458698 3.376427 3.873533 3.164078 0.000000 6.741032 4.729246 2.667587 3.089017 1.459712 3.028956 3.920701 3.922042 0.000000 2.680146 2.702541 2.629825 3.091463 3.808775 1.373069 3.228195 4.434867 4.351870 0.000000 1.741097 1.737369 3.812666 4.053207 4.791462 2.341167 4.551168 5.429412 5.018426 1.330762 0.000000 6.710269 6.647475 2.942358 2.098299 3.911764 4.225088 2.929346 1.090766 4.733670 4.598094 5.698135 0.000000 7.469565 6.663107 2.915234 2.103043 3.120569 4.310907 3.421792 1.091781 3.598088 5.120995 6.144243 1.793740 0.000000 6.777387 6.306354 3.525272 2.040143 4.223528 4.484695 4.168107 1.087947 4.489962 4.896690 5.705822 1.788091 1.786911 0.000000 6.136661 3.849741 2.983382 3.489957 2.095963 2.724826 4.304363 4.588963 1.090657 3.967386 4.399065 5.380101 4.463266 5.080507 0.000000 6.864683 4.926155 2.913716 2.731116 2.101168 3.401351 4.247199 3.374664 1.090970 4.586638 5.204803 4.337343 3.049708 3.735634 1.794708 0.000000 7.751484 5.629907 3.526220 4.042552 2.040339 3.994393 4.583763 4.670794 1.087749 5.348673 6.017394 5.459871 4.132310 5.266304 1.788653 1.788451 0.000000 2.859701 3.711620 2.833050 3.281637 4.247267 2.110195 2.943888 4.409020 5.043974 1.083739 2.116140 4.310669 5.182970 4.921917 4.824917 5.248742 6.016209 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:3.5786,-1.0847,.0292;2.3762,1.5864,.3963;-1.6217,-.3032,-.4743;-1.6849,-.6699,1.077;-2.4558,1.0219,-.7143;-.0977,.2529,-.5755;-1.9796,-1.3829,-1.4207;-2.8332,-1.3825,1.626;-2.305,2.2039,.1288;.9943,-.5717,-.4622;2.1612,-.0772,-.0564;-2.9062,-2.3733,1.1758;-3.7491,-.8143,1.4523;-2.6413,-1.466,2.6937;-1.3086,2.6265,-.0057;-2.4751,1.9426,1.1743;-3.0631,2.9044,-.2141;.8767,-1.6111,-.7455; 1.1845535 0.3801486 0.3348605 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= 9.06D-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= 578 577 578 578 578 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -1719.56641669068 -1719.64753655164 -0.081119860954 -1719.64699981046 0.000536741179 -1719.64934880044 -0.002348989982 -1719.64943541160 -0.000086611163 -1719.64944298790 -0.000007576301 -1719.64944409377 -0.000001105869 -1719.64944413612 -0.000000042343 -1719.64944414138 -0.000000005264 -1719.64944414173 -0.000000000349 -1719.64944414173 -0.000000000001 -1719.64944414 11 1.714913532981e+03 -6.031976135039e+03 1.618392196284e+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. PT1431.600S 2024-09-19T16:36:56.000 -101.57835 -101.57831 -77.19929 -19.19327 -19.17218 -19.17014 -19.10715 -10.29166 -10.26418 -10.22855 -10.22831 -9.49245 -9.49239 -7.25673 -7.25669 -7.24752 -7.24727 -7.24724 -7.24720 -6.67516 -4.83862 -4.83784 -4.83538 -1.12522 -1.07074 -1.05008 -0.98734 -0.92504 -0.84971 -0.77274 -0.72742 -0.71331 -0.62920 -0.57839 -0.55452 -0.53496 -0.51337 -0.48784 -0.48058 -0.46723 -0.45846 -0.45541 -0.44460 -0.43157 -0.40018 -0.39401 -0.37939 -0.36523 -0.35547 -0.34826 -0.34382 -0.33565 -0.33128 -0.32563 -0.31741 -0.25717 -0.02464 -0.02187 -0.00952 0.00993 0.01415 0.01664 0.02490 0.03520 0.04114 0.04888 0.05442 0.05820 0.06964 0.07289 0.07516 0.07833 0.08352 0.09016 0.09460 0.10017 0.10461 0.11010 0.11423 0.11787 0.12280 0.12793 0.13056 0.13275 0.13722 0.14496 0.15150 0.15334 0.16744 0.17127 0.18058 0.18529 0.18835 0.19456 0.19696 0.20409 0.21231 0.21822 0.22218 0.22913 0.23111 0.23813 0.24507 0.24804 0.25661 0.26337 0.27004 0.27263 0.28038 0.28518 0.29538 0.30071 0.31041 0.31288 0.31531 0.31874 0.32210 0.32726 0.33180 0.33531 0.34716 0.35617 0.36150 0.36378 0.37167 0.37759 0.38868 0.39109 0.39796 0.40035 0.41378 0.42283 0.42662 0.43251 0.44073 0.44860 0.45205 0.46550 0.48136 0.48437 0.48545 0.49127 0.50160 0.50895 0.51838 0.52150 0.52455 0.53456 0.55504 0.56528 0.57814 0.58124 0.59288 0.60267 0.61707 0.62253 0.63661 0.64322 0.65342 0.66404 0.66786 0.68107 0.68370 0.70020 0.70227 0.71235 0.73300 0.73828 0.74381 0.75975 0.76663 0.78082 0.79826 0.80756 0.82053 0.82214 0.84669 0.84998 0.85339 0.85925 0.87619 0.89352 0.90055 0.91413 0.93445 0.93791 0.94846 0.95473 0.96714 0.97922 0.98835 1.00353 1.01837 1.02203 1.03730 1.04302 1.05548 1.06551 1.07586 1.08230 1.09132 1.09915 1.10251 1.10946 1.12149 1.12203 1.12613 1.12811 1.12968 1.14266 1.15076 1.15419 1.16395 1.17428 1.17751 1.18459 1.18695 1.19264 1.19754 1.21539 1.22155 1.23857 1.24575 1.25290 1.25734 1.27123 1.27791 1.28686 1.29192 1.31101 1.31838 1.32898 1.33700 1.34729 1.35484 1.36644 1.37048 1.38886 1.40363 1.41260 1.41809 1.43950 1.44925 1.45820 1.47622 1.49154 1.52480 1.53902 1.56681 1.58263 1.59481 1.63661 1.69002 1.71847 1.73196 1.74032 1.78055 1.79970 1.81055 1.82907 1.85538 1.85866 1.88030 1.90382 1.92845 1.94441 1.94778 1.96829 1.98990 2.00008 2.01435 2.02045 2.03060 2.03489 2.03934 2.04939 2.05526 2.05624 2.06130 2.08116 2.08804 2.10152 2.11140 2.13076 2.14850 2.16211 2.17188 2.19214 2.20192 2.22672 2.23322 2.25000 2.26412 2.28367 2.29721 2.31648 2.33916 2.35154 2.36431 2.39388 2.41592 2.42068 2.48901 2.51832 2.55025 2.57273 2.63693 2.68413 2.71798 2.72480 2.74095 2.75497 2.77987 2.80003 2.81880 2.83975 2.86721 2.90412 2.92165 2.93153 2.93520 2.96136 2.97595 2.98929 3.00174 3.02287 3.03907 3.04869 3.06734 3.08931 3.12342 3.14262 3.25334 3.27695 3.28566 3.30013 3.32900 3.33710 3.34243 3.35521 3.35960 3.44109 3.46597 3.47598 3.49070 3.50898 3.51603 3.52201 3.53505 3.53669 3.56509 3.56831 3.58382 3.60145 3.61651 3.62783 3.64196 3.67331 3.68893 3.70536 3.70970 3.74584 3.76227 3.77583 3.78978 3.83309 3.85308 3.88115 3.91994 3.94970 4.03448 4.15390 4.17090 4.19786 4.24811 4.25244 4.26544 4.27104 4.29318 4.30646 4.34313 4.35582 4.39333 4.40591 4.42452 4.42659 4.45226 4.45942 4.47332 4.49973 4.50839 4.58946 4.69571 4.72827 4.75034 4.89551 5.00544 5.01790 5.03480 5.04509 5.05794 5.08596 5.11079 5.11810 5.12828 5.14544 5.14788 5.14863 5.16175 5.18168 5.19912 5.21838 5.23779 5.24576 5.24793 5.25094 5.27749 5.28471 5.29219 5.31875 5.35218 5.38459 5.39722 5.41165 5.44645 5.47271 5.48724 5.51655 5.52975 5.58017 5.59658 5.61470 5.66395 5.69777 5.73714 5.75424 5.76622 5.80066 5.81107 5.81861 5.83100 5.84111 5.85095 5.89733 5.96279 6.02289 6.15900 6.23591 6.34225 6.36318 6.42836 6.51752 6.68962 7.09724 7.13452 7.18625 7.26057 7.27529 7.29174 7.32603 7.34470 7.42352 7.56115 7.76482 7.85443 7.90296 7.91979 7.92958 7.93492 8.10021 8.11344 8.15557 8.21996 8.46375 9.99479 10.01620 14.14532 14.18810 14.19452 14.35272 14.36019 14.36498 14.37531 14.38340 14.39304 14.41024 14.43762 14.46219 14.47174 14.49010 14.50766 14.51659 14.63759 14.79224 14.82469 14.87857 14.89050 14.95234 15.13838 23.96779 24.24719 24.25663 25.67150 25.85104 25.99503 26.43328 26.52593 27.61009 28.15568 50.11736 50.12434 50.14091 50.15720 164.58859 216.00079 216.02163 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 -0.226372 -0.242136 0.922856 -0.533952 -0.543030 -0.452454 -0.513185 -0.110377 -0.142741 0.616971 -0.055429 0.178434 0.176345 0.164707 0.192368 0.185685 0.166450 0.215859 -0.00000 -2.1559 1.9253 4.4735 5.3261 -82.7294 -78.4670 -88.2193 -7.1801 -14.6090 -4.8795 0.4091 4.6716 -5.0807 -7.1801 -14.6090 -4.8795 -43.1735 21.4860 17.1661 -13.2302 7.4074 37.2857 -1.7692 2.6389 13.0891 16.5406 -2819.4732 -766.9774 -388.5130 -39.4019 -95.6489 -41.1302 -13.1057 -40.7801 -25.2513 -564.3250 -551.3796 -209.8363 -38.3530 -28.0782 0.4077 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-09-19T00:00:00.000 0 Single Point dichlorvos CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1719.6494441 RMSD=6.638e-09 Dipole=1.1445822,-0.1541567,-1.7484609 Quadrupole=3.9732043,4.8277605,-8.8009648,-0.4095776,-10.588653,-1.509109 PG=C01 [X(C4H7Cl2O4P1)] 0 -3.5098721971 -1.0324541624 -0.0312521414 0 -2.1293423921 1.1693702217 -1.4317430765 0 1.5861985422 0.0405785232 0.8555583124 0 1.8661699956 -1.0221352868 -0.3008211927 0 2.4411771324 1.3416791276 0.5634377796 0 0.0952609696 0.5341703407 0.4363612545 0 1.7394493232 -0.4435800417 2.2454338283 0 3.0464710776 -1.8779776173 -0.2536835371 0 2.4817988633 1.9709432565 -0.753048 0 -1.0077532266 -0.2743730609 0.558575739 0 -2.0720487425 -0.0675576422 -0.2130648003 0 2.9987518722 -2.5297348766 0.6196463777 0 3.9532748374 -1.2704465052 -0.2292239923 0 3.0156100417 -2.4678853898 -1.1672948524 0 1.499651096 2.378156618 -0.996146123 0 2.7956673163 1.2459096211 -1.5053961005 0 3.2139202768 2.7711735574 -0.670416371 0 -0.988409817 -1.047499776 1.3177806216