Gaussian 16 GINC-CIBELES2-307 PAULAPLA Optimization pyrifenox_E CONF42 octanol EM64L-G16RevC.01 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0614,-.5896,2.7263;-4.3387,-1.2244,-.4285;3.632,-1.494,-.0694;2.2877,-1.6874,-.1376;-.3982,3.4242,-.1533;2.1338,.7127,.4924;1.6017,-.6571,.1472;.1321,-.8369,.0357;1.3506,1.7834,-.2134;-.7168,-.781,1.1359;-.4446,-1.0309,-1.2156;1.5679,2.0642,-1.557;.3509,2.5006,.4337;-2.0913,-.8993,1.0094;-1.814,-1.1539,-1.3748;-2.6256,-1.0809,-.255;.7941,3.0279,-2.1812;-.1786,3.678,-1.4368;4.3097,-2.6635,-.4891;2.0829,.8593,1.574;3.1879,.7816,.225;.193,-1.074,-2.0886;2.3352,1.5354,-2.1106;.1509,2.3188,1.4855;-2.7291,-.8587,1.8815;-2.2367,-1.2995,-2.359;.938,3.2722,-3.2248;-.8044,4.4348,-1.8967;4.0688,-2.924,-1.5224;4.0862,-3.516,.1567;5.3726,-2.4387,-.4213; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2873798/Gau-10298.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873798/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF42/opt-b #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 pyrifenox_E CONF42 octanol 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7308 1.7279 1.3598 1.4154 1.2701 1.3263 1.3266 1.5094 1.5026 1.0927 1.0897 1.4847 1.3908 1.3914 1.3897 1.3901 1.3853 1.3841 1.0819 1.3846 1.0839 1.086 1.3847 1.0812 1.3849 1.081 1.3867 1.0815 1.0843 1.0925 1.0926 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.9345 114.0358 117.8987 110.8222 109.3739 110.016 110.1848 110.1109 106.2276 126.6554 114.8021 118.4236 122.6773 119.6497 117.645 121.1071 121.5871 117.2702 120.011 117.9723 122.0056 121.73 119.1427 119.1225 119.2819 120.3903 120.3278 124.0223 116.178 119.7991 118.5136 120.5601 120.9243 118.8238 120.24 120.9356 119.021 119.7009 121.2776 118.4502 121.1909 120.3588 123.076 116.6315 120.2925 111.8353 111.8087 106.1651 109.1425 108.8739 108.9047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 -176.0404 60.7713 -61.9687 179.39 2.1771 178.121 -0.0081 179.7049 -0.212 179.8442 136.2853 -39.5279 -102.043 82.1439 14.2761 -161.537 -78.0108 99.7578 160.7946 -21.4368 43.9428 -138.2886 114.1957 -67.7742 -69.5037 108.5264 -3.7762 177.4584 178.1565 -0.609 -177.5802 1.6143 0.548 179.7425 177.861 -2.1756 -0.0006 179.9629 -177.7392 2.5576 0.1114 -179.5918 -178.6695 0.8188 0.1201 179.6084 -0.0022 179.7198 -179.1968 0.5252 -0.1985 179.8943 179.8381 -0.0692 -179.7839 0.4572 0.7298 -179.0292 179.7274 -0.5152 0.0075 179.7648 0.317 -179.7412 -179.775 0.1669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 506 A 814 525 1630.5184742528 31 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= 506 RedAO= T EigKep= 1.00D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.37D-07 NBFU= 504 Berny optimization. local minimum Step number 35 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00343 0.01306 0.01446 0.01636 0.01672 0.01813 0.02041 0.02186 0.02227 0.02265 0.02271 0.02282 0.02283 0.02294 0.02302 0.02329 0.02396 0.02431 0.02479 0.02611 0.02642 0.03642 0.05234 0.06283 0.07235 0.10171 0.10315 0.10787 0.13605 0.14860 0.15800 0.15826 0.15901 0.15963 0.16003 0.16023 0.16058 0.16152 0.16456 0.18884 0.21840 0.22244 0.22387 0.23097 0.23277 0.23603 0.23876 0.24512 0.24772 0.25044 0.25580 0.26883 0.28925 0.29783 0.31909 0.32692 0.33384 0.33743 0.34501 0.34529 0.34696 0.35004 0.35241 0.35515 0.35581 0.35785 0.35813 0.35900 0.36001 0.36061 0.37771 0.42342 0.43379 0.43561 0.43936 0.45589 0.46473 0.46818 0.47777 0.48136 0.48655 0.50320 0.52599 0.57142 0.59075 0.67685 -1.49935295e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.32748 3.32893 2.64351 2.71033 2.41961 2.53082 2.52972 2.87075 2.85077 2.06792 2.06895 2.81534 2.64301 2.64342 2.64077 2.63868 2.62743 2.62774 2.04707 2.62664 2.05002 2.05237 2.62677 2.04372 2.62693 2.04522 2.63283 2.04795 2.05223 2.06716 2.06685 2.06101 1.91183 1.96224 2.05155 2.00934 1.89281 1.86547 1.93121 1.91189 1.84498 2.15928 2.00637 2.11682 2.13705 2.09236 2.05331 2.12234 2.11487 2.04595 2.09495 2.05619 2.13148 2.12343 2.07307 2.08658 2.08362 2.09694 2.10261 2.16709 2.02767 2.08843 2.06279 2.10636 2.11399 2.07046 2.10568 2.10702 2.07292 2.08559 2.12466 2.07004 2.11450 2.09865 2.14803 2.03272 2.10243 1.93361 1.93223 1.83922 1.92110 1.91823 1.91799 -3.13784 1.06479 -1.07163 3.13868 0.01273 3.11401 0.00322 -3.13871 -0.01101 3.13438 2.87463 -0.22420 -1.23479 1.94958 0.74703 -2.35180 -1.09019 2.05896 3.03947 -0.09457 1.01216 -2.12187 2.03420 -1.14092 -1.14663 1.96144 -0.08826 3.09024 3.08615 -0.01853 -3.09382 0.03236 0.01583 -3.14118 3.13688 0.00155 -0.01199 3.13587 -3.14066 0.00129 0.00817 -3.13307 -3.10161 0.03023 0.00386 3.13569 0.00133 3.13512 -3.12473 0.00905 0.00504 -3.13728 3.14035 -0.00198 -3.13250 0.01439 0.01889 -3.11739 3.12998 -0.01695 -0.00379 3.13246 0.00697 -3.13857 -3.13390 0.00374 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00016 0.00003 0.00004 0.00003 -0.00002 -0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00005 0.00006 0.00010 0.00004 0.00008 0.00002 0.00006 -0.00003 0.00001 -0.00002 0.00002 0.00013 0.00019 0.00009 0.00014 0.00005 0.00008 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-0.00002 -0.00001 0.00001 0.00001 0.00014 0.00020 0.00020 0.00019 0.00020 0.00019 0.00004 0.00010 -0.00000 -0.00004 0.00002 0.00003 0.00002 0.00004 0.00002 0.00004 -0.00000 -0.00005 0.00002 -0.00003 -0.00001 -0.00005 0.00004 0.00002 0.00003 0.00001 -0.00006 0.00003 -0.00004 0.00006 0.00004 -0.00009 0.00002 -0.00011 0.00001 -0.00004 0.00005 -0.00000 -0.00002 -0.00008 -0.00006 -0.00012 0.00001 0.00002 -0.00008 -0.00007 -0.00006 -0.00009 0.00007 0.00005 -0.00002 -0.00005 0.00003 0.00000 -0.00000 0.00004 -0.00002 0.00003 0.00007 0.00003 0.00010 0.00006 -0.00001 0.00003 0.00002 0.00006 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00004 -0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00006 -0.00004 0.00001 -0.00001 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00008 -0.00000 0.00003 -0.00002 -0.00004 0.00004 -0.00002 0.00001 -0.00001 -0.00007 0.00008 0.00007 -0.00005 -0.00002 -0.00002 0.00002 -0.00000 0.00004 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00030 0.00023 0.00024 0.00023 0.00019 0.00013 0.00002 0.00011 0.00000 -0.00004 0.00002 0.00009 0.00008 0.00014 0.00006 0.00012 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00017 0.00020 0.00012 0.00015 -0.00001 0.00011 -0.00005 0.00008 -0.00005 -0.00013 -0.00002 -0.00010 0.00001 -0.00002 0.00002 -0.00002 -0.00003 -0.00012 -0.00003 -0.00012 0.00004 0.00004 -0.00008 -0.00009 -0.00004 -0.00006 0.00004 0.00002 0.00000 -0.00005 0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00009 0.00005 0.00010 0.00006 -0.00001 0.00003 0.00004 0.00008 3.32746 3.32891 2.64349 2.71031 2.41965 2.53087 2.52969 2.87077 2.85076 2.06793 2.06894 2.81531 2.64304 2.64343 2.64084 2.63864 2.62744 2.62773 2.04707 2.62662 2.05002 2.05238 2.62676 2.04373 2.62694 2.04522 2.63285 2.04796 2.05223 2.06717 2.06685 2.06101 1.91179 1.96233 2.05154 2.00937 1.89279 1.86543 1.93125 1.91187 1.84499 2.15927 2.00630 2.11690 2.13712 2.09231 2.05329 2.12232 2.11489 2.04595 2.09500 2.05615 2.13147 2.12345 2.07306 2.08657 2.08362 2.09693 2.10262 2.16708 2.02766 2.08844 2.06281 2.10635 2.11398 2.07046 2.10567 2.10702 2.07292 2.08561 2.12464 2.07004 2.11453 2.09862 2.14805 2.03273 2.10241 1.93360 1.93225 1.83921 1.92108 1.91823 1.91799 -3.13754 1.06502 -1.07138 3.13891 0.01292 3.11414 0.00325 -3.13860 -0.01101 3.13434 2.87465 -0.22411 -1.23471 1.94972 0.74709 -2.35167 -1.09017 2.05898 3.03946 -0.09458 1.01213 -2.12191 2.03438 -1.14071 -1.14651 1.96159 -0.08827 3.09036 3.08611 -0.01845 -3.09388 0.03222 0.01581 -3.14128 3.13689 0.00153 -0.01197 3.13585 -3.14069 0.00117 0.00814 -3.13319 -3.10156 0.03026 0.00378 3.13560 0.00129 3.13506 -3.12469 0.00908 0.00504 -3.13733 3.14039 -0.00198 -3.13253 0.01441 0.01888 -3.11737 3.13007 -0.01691 -0.00370 3.13251 0.00696 -3.13854 -3.13387 0.00382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001288 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.185094e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7608 1.7616 1.3989 1.4342 1.2804 1.3393 1.3387 1.5191 1.5086 1.0943 1.0948 1.4898 1.3986 1.3988 1.3974 1.3963 1.3904 1.3905 1.0833 1.39 1.0848 1.0861 1.39 1.0815 1.3901 1.0823 1.3932 1.0837 1.086 1.0939 1.0937 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5399 112.4283 117.5449 115.1266 108.4499 106.8835 110.6502 109.5435 105.7094 123.7176 114.9566 121.2847 122.4439 119.8832 117.6463 121.601 121.1732 117.2245 120.0318 117.8113 122.1245 121.6638 118.778 119.5524 119.3827 120.1458 120.4705 124.1648 116.1771 119.658 118.1892 120.6858 121.1226 118.6285 120.6467 120.7232 118.7696 119.4957 121.734 118.6048 121.1516 120.2435 123.0731 116.466 120.4606 110.7874 110.7086 105.3793 110.0708 109.9065 109.8927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 -179.7851 61.008 -61.3997 179.833 0.7294 178.4195 0.1847 -179.8349 -0.6311 179.5866 164.7039 -12.8455 -70.7481 111.7025 42.8015 -134.7479 -62.4632 117.9698 174.1486 -5.4184 57.9926 -121.5744 116.5513 -65.3697 -65.6969 112.3821 -5.0567 177.058 176.8235 -1.0618 -177.2631 1.8538 0.9068 -179.9763 179.7297 0.0889 -0.6869 179.6722 -179.9464 0.0738 0.4683 -179.5115 -177.709 1.7318 0.2212 179.662 0.0764 179.6289 -179.0338 0.5187 0.2889 -179.7529 179.9285 -0.1132 -179.4793 0.8248 1.0825 -178.6135 179.3348 -0.9714 -0.2173 179.4765 0.3992 -179.8269 -179.5594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0343065059 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 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0614,-.5896,2.7263;-4.3387,-1.2244,-.4285;3.632,-1.494,-.0694;2.2877,-1.6874,-.1376;-.3982,3.4242,-.1534;2.1338,.7127,.4924;1.6017,-.657,.1472;.1322,-.8369,.0357;1.3506,1.7834,-.2134;-.7168,-.781,1.1359;-.4446,-1.0309,-1.2156;1.5679,2.0642,-1.557;.3509,2.5006,.4337;-2.0913,-.8993,1.0095;-1.814,-1.1539,-1.3748;-2.6256,-1.0809,-.255;.7941,3.0279,-2.1811;-.1786,3.678,-1.4368;4.3097,-2.6635,-.4891;2.0829,.8593,1.574;3.1879,.7816,.225;.193,-1.074,-2.0886;2.3352,1.5354,-2.1106;.1509,2.3188,1.4855;-2.7291,-.8587,1.8815;-2.2367,-1.2995,-2.359;.938,3.2722,-3.2248;-.8044,4.4348,-1.8967;4.0688,-2.924,-1.5224;4.0862,-3.516,.1567;5.3726,-2.4387,-.4213; 0.000000 5.352715 0.000000 4.719637 7.983382 0.000000 3.863309 6.648973 1.359843 0.000000 4.951479 6.100278 6.359158 5.774367 0.000000 3.391918 6.818647 2.725722 2.486115 3.765745 0.000000 3.069572 5.995196 2.206680 1.270144 4.554903 1.509428 0.000000 2.708889 4.511603 3.562550 2.323744 4.298171 2.572198 1.484718 0.000000 4.033227 6.439120 3.995798 3.595828 2.398890 1.502626 2.479667 2.900434 0.000000 1.730787 3.970159 4.568763 3.386836 4.409948 3.281944 2.523612 1.390834 3.559647 0.000000 3.984993 3.977644 4.259874 3.009710 4.580282 3.550373 2.486807 1.391379 3.485308 2.380371 0.000000 5.295690 6.854028 4.374266 4.075223 2.772304 2.519305 3.211043 3.607572 1.389713 4.535105 3.707652 0.000000 3.869852 6.050812 5.193751 4.649356 1.326275 2.525600 3.408403 3.368238 1.390144 3.521660 3.977998 2.373636 0.000000 2.676555 2.687843 5.854370 4.594823 4.786615 4.551598 3.800062 2.428138 4.532010 1.385311 2.771272 5.362764 4.225568 0.000000 4.495451 2.697195 5.610575 4.317324 4.945233 4.749235 3.772310 2.424335 4.471140 2.765216 1.384124 4.671915 4.616552 2.413801 0.000000 3.962910 1.727915 6.273926 4.951949 5.026705 5.140709 4.267467 2.783708 4.900622 2.380719 2.383690 5.401162 4.707560 1.384684 1.384878 0.000000 6.156419 6.892025 5.741130 5.351718 2.385523 3.781919 4.433088 4.504331 2.393865 5.271938 4.352068 1.384575 2.704010 5.824808 4.993932 5.682106 0.000000 5.963093 6.508278 6.568131 6.046359 1.326638 4.226403 4.946883 4.759135 2.724904 5.176055 4.721646 2.381004 2.272782 5.531262 5.101529 5.480141 1.386662 0.000000 5.809171 8.767554 1.415361 2.272626 7.703127 4.134797 3.429861 4.589533 5.348529 5.608096 5.078969 5.568580 6.572002 6.806671 6.368894 7.117377 6.900315 7.826753 0.000000 2.832852 7.041968 3.261681 3.075244 3.964692 1.092712 2.136981 3.008139 2.141263 3.274286 4.212229 3.394153 2.644595 4.564553 5.285264 5.411033 4.523841 4.703706 4.650330 0.000000 4.323716 7.816742 2.337131 2.652858 4.470697 1.089673 2.142831 3.463072 2.138049 4.303293 4.307584 2.728547 3.323664 5.595583 5.596806 6.123366 4.070109 4.741771 3.692864 1.745536 0.000000 4.845929 4.828602 4.010030 2.927557 4.932489 3.690614 2.675308 2.138375 3.608520 3.363236 1.081914 3.467260 4.377778 3.853148 2.131653 3.362512 4.146772 4.810944 4.693807 4.552419 4.214942 0.000000 5.801300 7.415335 3.876252 3.779060 3.856209 2.737358 3.231476 3.884265 2.151801 5.021979 3.887649 1.083916 3.367822 5.937695 4.998894 5.907378 2.146517 3.371067 4.915127 3.754649 2.598183 3.376150 0.000000 3.169230 6.031151 5.391983 4.821842 2.051622 2.738231 3.570973 3.472876 2.147631 3.237916 4.344099 3.365910 1.085974 3.951005 4.909332 4.721897 3.789526 3.239713 6.783707 2.422965 3.629777 4.928247 4.279816 0.000000 2.811143 2.839205 6.683769 5.470961 5.283701 5.295871 4.669497 3.405025 5.292784 2.147328 3.852379 6.231489 4.782045 1.081157 3.395321 2.150569 6.635058 6.172424 7.643381 5.118693 6.359643 4.934273 6.878634 4.306743 0.000000 5.576411 2.854959 6.302558 5.055275 5.528012 5.592925 4.628986 3.400022 5.193955 3.846200 2.142763 5.141378 5.379217 3.395261 1.080999 2.150729 5.286226 5.464658 6.943526 6.228027 6.358843 2.455125 5.385238 5.794236 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4.303231 0.000000 6.079052 6.203553 6.923641 6.321801 3.370774 4.693104 5.211952 4.867864 3.398706 5.188529 4.767703 2.159846 3.801450 5.400793 4.992081 5.285387 1.083731 2.153270 8.213509 5.535839 4.909555 4.934018 2.500700 4.886727 5.998802 5.323581 0.000000 5.888254 6.912936 7.945928 7.411446 2.065729 5.335509 6.153418 5.834571 3.828270 5.616482 6.207931 3.384999 3.259948 5.778944 6.364008 6.138666 2.157441 1.085994 9.356125 5.779149 5.813792 6.680725 4.294824 4.122817 5.978218 6.941526 2.489627 0.000000 6.420080 8.788861 2.089805 2.592798 8.323420 4.570656 3.783901 4.786896 5.934900 5.950491 4.988636 6.327499 7.096231 7.052438 6.246970 7.158239 7.706909 8.567258 1.093895 4.851368 4.177668 4.409277 5.736482 7.166524 7.967304 6.680599 8.231747 9.632670 0.000000 5.687613 8.857766 2.088711 2.594674 8.267377 4.579415 3.786895 4.804818 6.049958 5.643811 5.394206 6.774903 6.964349 6.814505 6.603097 7.214741 8.140814 8.761747 1.093728 4.485522 4.484120 5.155439 6.435721 6.781601 7.565554 7.236621 8.836040 9.840339 1.792770 0.000000 6.569468 9.904575 2.018975 3.227776 8.276992 4.541554 4.238901 5.549045 6.014549 6.549889 6.107747 6.689326 6.977948 7.820359 7.446201 8.190929 8.068234 8.733538 1.090641 4.473657 4.047123 5.677442 6.304686 6.835559 8.631908 8.033308 8.738441 9.815792 1.788445 1.788156 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0799,-.0928,2.4752;-4.407,-1.4289,-.2379;3.6647,-1.5151,-.3192;2.2922,-1.782,-.2759;.092,3.7637,.5876;2.1848,.6786,-.0742;1.5914,-.7178,-.1501;.1174,-.934,-.1349;1.2035,1.8041,-.2889;-.674,-.6304,.9775;-.5273,-1.4211,-1.2767;.5179,1.9573,-1.4969;.9501,2.7431,.713;-2.0564,-.7784,.9639;-1.9076,-1.5836,-1.3223;-2.6551,-1.2487,-.1991;-.3803,3.008,-1.6428;-.5632,3.8825,-.5737;4.3881,-2.7449,-.4656;2.692,.7874,.8893;2.9733,.7306,-.8319;.0682,-1.6625,-2.1489;.6828,1.2578,-2.3095;1.4673,2.6662,1.6649;-2.6455,-.5418,1.8395;-2.39,-1.9563,-2.2166;-.9303,3.1514,-2.5655;-1.2596,4.712,-.6539;4.1129,-3.2487,-1.3968;4.2049,-3.4053,.3867;5.4405,-2.4598,-.4947; 0.3412860 0.2520560 0.1871367 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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 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= 506 RedAO= T EigKep= 1.14D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 9.10D-07 NBFU= 504 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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 1.46497948e+00 -5.50015153e-02 -1.35314361e+00 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 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004401241 0.001256268 0.014420156 -0.015166017 -0.001191232 -0.001574455 0.017349803 0.008574417 0.002696554 -0.013080748 -0.010900660 -0.003156490 -0.009116183 0.006528649 0.006345183 0.004614015 0.001704715 0.003012610 -0.006143060 0.005948920 0.001754298 0.001711302 -0.001387776 -0.000914047 0.002202983 0.000397475 0.000698815 -0.002979014 -0.000018096 -0.005131715 0.001661048 -0.000412233 -0.005032771 0.003626267 -0.001641411 -0.003653344 0.002323818 -0.004520122 0.008518322 -0.003173267 0.000068890 0.003845093 -0.000563949 -0.000777476 -0.004936711 0.007417486 0.000641303 0.000958841 0.000923898 0.000496325 -0.004306877 -0.002356981 0.004861793 -0.008524522 0.008608167 -0.010045639 -0.003222986 -0.000716305 -0.000592941 0.000667695 0.000409727 -0.001575170 -0.001130162 0.001193770 0.000091054 -0.000330123 0.000799129 -0.001063353 -0.000077549 0.000094088 -0.000544517 0.000672937 -0.000260564 0.000030631 0.000392240 -0.001000738 -0.000107477 -0.000759630 0.000202365 0.000481469 -0.001537674 -0.000845160 0.001046273 -0.000644429 -0.001777286 0.001158030 -0.001567874 -0.001815565 -0.000075063 0.001905800 0.001455730 0.001566955 0.000612814 0.017349803 0.004718354 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.06420673627 -1646.06422557311 -0.000018836843 -1646.06422560702 -0.000000033912 -1646.06422575614 -0.000000149119 -1646.06422576700 -0.000000010853 -1646.06422576876 -0.000000001768 -1646.06422576896 -0.000000000199 -1646.06422576912 -0.000000000153 -1646.06422576916 -0.000000000039 -1646.06422576902 0.000000000136 -1646.06422576899 0.000000000029 -1646.06422577 11 1.640793871049e+03 -7.124637725906e+03 2.213416654923e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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) PT245413.600S 2021-11-22T18:35:42.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.125595 0.387300 0.079372 -0.320430 -0.112368 -0.949905 -0.239408 1.231376 1.389480 -0.402409 -0.874265 -0.470675 -0.937600 -0.169536 -0.794689 0.433908 -0.092656 -0.133746 -0.250716 0.205771 0.203554 0.169342 0.167348 0.162296 0.190131 0.183001 0.163685 0.161736 0.160741 0.162619 0.171151 -0.00000 -101.56555 -101.56492 -19.17456 -14.37188 -14.31698 -10.25673 -10.25405 -10.23405 -10.21283 -10.21247 -10.20786 -10.20754 -10.20357 -10.19911 -10.19681 -10.19471 -10.19121 -10.19073 -10.18267 -9.48047 -9.47948 -7.24500 -7.24403 -7.23530 -7.23492 -7.23438 -7.23397 -1.09839 -0.94930 -0.92547 -0.89843 -0.88119 -0.83740 -0.82362 -0.78232 -0.76840 -0.75488 -0.72035 -0.68576 -0.63802 -0.63594 -0.62343 -0.61665 -0.57209 -0.53264 -0.52490 -0.50823 -0.50255 -0.49256 -0.48573 -0.47057 -0.46835 -0.45515 -0.44871 -0.43346 -0.42626 -0.42221 -0.41724 -0.40575 -0.40246 -0.38816 -0.38630 -0.38351 -0.37303 -0.36582 -0.35813 -0.33516 -0.33205 -0.32579 -0.30193 -0.28925 -0.27541 -0.26909 -0.26758 -0.26072 -0.25275 -0.05016 -0.04261 -0.03419 -0.02226 -0.01456 -0.00704 0.00177 0.01153 0.01773 0.01989 0.02601 0.03094 0.04024 0.04197 0.04478 0.04752 0.05064 0.05393 0.06348 0.06442 0.06847 0.07189 0.07368 0.08277 0.08575 0.09137 0.09598 0.10262 0.10340 0.10662 0.10875 0.11398 0.11600 0.12105 0.12433 0.12616 0.12882 0.13423 0.13548 0.13985 0.14560 0.14760 0.15299 0.15484 0.15938 0.16169 0.16610 0.17024 0.17513 0.17592 0.17863 0.18449 0.19087 0.19336 0.19613 0.19796 0.20059 0.20221 0.20566 0.20818 0.21113 0.21302 0.21850 0.22070 0.22147 0.22806 0.22919 0.23341 0.23453 0.24082 0.24481 0.24687 0.24944 0.25557 0.25758 0.25987 0.26057 0.26500 0.26862 0.27159 0.27484 0.28127 0.28377 0.28809 0.29053 0.29580 0.29824 0.30092 0.30684 0.30771 0.31607 0.32182 0.32633 0.32935 0.33170 0.33392 0.34613 0.34888 0.35188 0.35558 0.36132 0.37985 0.38334 0.39145 0.39788 0.40623 0.41892 0.43104 0.43291 0.43888 0.45363 0.46408 0.47002 0.47865 0.48889 0.49360 0.50585 0.50783 0.51753 0.52511 0.52974 0.53867 0.54977 0.55494 0.56069 0.56181 0.56908 0.57461 0.58767 0.59136 0.59803 0.60263 0.60601 0.61322 0.62022 0.63054 0.63762 0.64200 0.64627 0.64838 0.65998 0.66203 0.66906 0.67242 0.68503 0.68779 0.68943 0.70000 0.70942 0.71367 0.71751 0.72808 0.73195 0.74402 0.74839 0.75152 0.75765 0.76508 0.77093 0.77745 0.79342 0.79513 0.80535 0.81067 0.82697 0.82780 0.83808 0.83953 0.85430 0.85914 0.86042 0.86730 0.86920 0.88056 0.88745 0.89381 0.89755 0.90563 0.92061 0.92621 0.93138 0.93599 0.93904 0.95399 0.95994 0.96207 0.97556 0.97849 0.98904 0.99140 1.00359 1.02043 1.03378 1.03651 1.04548 1.04924 1.05915 1.06289 1.07410 1.07699 1.10063 1.10705 1.10973 1.11866 1.11969 1.14117 1.15463 1.17147 1.17627 1.19344 1.20131 1.20370 1.23151 1.25533 1.26177 1.26771 1.28246 1.31437 1.32485 1.33964 1.35983 1.36609 1.40156 1.43995 1.44491 1.44790 1.46723 1.48015 1.49354 1.50900 1.52590 1.53581 1.54951 1.55575 1.56215 1.56412 1.56712 1.57726 1.58060 1.58520 1.59338 1.60349 1.61342 1.62656 1.63788 1.65546 1.66563 1.67437 1.68837 1.69404 1.70243 1.71521 1.73111 1.74270 1.75089 1.76469 1.77105 1.77603 1.79008 1.82149 1.82990 1.83688 1.85147 1.86900 1.87177 1.88986 1.90053 1.91830 1.92886 1.93346 1.94136 1.95112 1.95739 1.97062 1.98122 1.99150 2.00026 2.01485 2.01745 2.02387 2.04466 2.06299 2.06688 2.08476 2.11243 2.12144 2.13233 2.14753 2.15497 2.19000 2.19442 2.20189 2.22415 2.24830 2.27432 2.28357 2.29583 2.32543 2.33535 2.34199 2.35585 2.38018 2.40980 2.41502 2.42510 2.43343 2.43638 2.45080 2.46536 2.47397 2.48984 2.50337 2.51298 2.52385 2.54916 2.56248 2.56297 2.57705 2.59033 2.61288 2.62334 2.65492 2.65813 2.67545 2.69858 2.70884 2.71186 2.73781 2.74174 2.75278 2.75734 2.77011 2.77151 2.78813 2.80004 2.80977 2.81629 2.82277 2.83003 2.83770 2.84738 2.85762 2.87927 2.88826 2.91020 2.92981 2.93821 2.94430 2.96536 2.98159 2.99826 3.00142 3.01290 3.02341 3.06137 3.07804 3.10120 3.13546 3.14811 3.16109 3.18704 3.22720 3.24593 3.27954 3.32121 3.35830 3.37654 3.40201 3.47550 3.50610 3.52009 3.53338 3.55991 3.63815 3.63986 3.70837 3.76187 3.77933 3.78921 3.81143 3.83061 3.84157 3.95012 3.96320 3.99423 4.03142 4.06448 4.09108 4.11516 4.13889 4.20201 4.33399 4.41355 4.44335 4.49889 4.70662 4.82379 5.02017 5.22426 5.45135 5.72602 9.77517 9.84053 23.51593 23.71153 23.87446 23.88569 23.91170 23.92493 23.93711 23.94487 24.02808 24.03946 24.06603 24.08607 24.14201 24.14989 25.83960 26.03790 26.11161 26.31418 26.60663 26.78147 35.56454 35.65222 49.90916 215.76765 215.84532 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.091095 0.392606 0.017250 -0.265800 -0.141852 -1.389557 -0.074308 0.233094 1.468898 -0.283409 -0.286127 -0.268939 -0.739816 -0.414425 -0.799666 0.901160 -0.213371 -0.142389 -0.247407 0.222187 0.220046 0.175465 0.165274 0.163191 0.198369 0.186753 0.164608 0.164477 0.163652 0.164513 0.174426 -0.00000 7.39156527e-01 -7.76290556e-01 -1.63740909e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8787 -1.9731 -4.1619 4.9744 -119.0469 -135.9715 -117.1691 -7.2549 0.6284 -3.9775 5.0156 -11.9090 6.8934 -7.2549 0.6284 -3.9775 85.5050 -73.5287 -14.9163 11.1507 -25.9765 2.3061 -2.6367 -10.0487 -39.5736 11.2180 -3863.2506 -3276.2520 -1057.8898 -245.6923 -45.8046 -194.6641 -124.5644 20.3976 13.6190 -1057.6741 -829.6132 -683.3074 31.4949 33.3536 -0.5062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1646.0642258 1.609E-9 9.324E-6 3.3758117,-8.6098163,5.2340046,-5.2672048,0.1879934,-3.6195633 C01 [X(C14H12Cl2N2O1)] 0.9269492 -0.8021964 -1.5255602 -0.000006167 -0.000001902 -0.000000088 0.000001908 0.000001712 0.000004984 0.000003292 -0.000012446 -0.000002540 0.000014410 -0.000004999 -0.000006880 -0.000013506 0.000022121 -0.000013018 0.000009728 0.000008376 -0.000012221 -0.000026863 0.000012020 -0.000000161 0.000018587 -0.000005468 0.000000155 0.000008142 0.000008468 0.000034538 -0.000004399 0.000009339 0.000007097 -0.000004265 -0.000004145 0.000000744 -0.000017461 0.000009856 -0.000022247 0.000020546 -0.000028396 -0.000009925 0.000000052 -0.000002570 -0.000000813 0.000005045 0.000001423 0.000000116 -0.000005156 0.000003275 0.000002942 0.000007999 -0.000014707 -0.000002146 0.000007706 0.000000403 0.000024307 -0.000003313 0.000002153 -0.000001624 0.000000914 -0.000007120 -0.000000079 -0.000006003 -0.000001650 -0.000001268 -0.000002855 0.000003102 -0.000001153 -0.000000024 0.000001639 0.000002087 -0.000001602 -0.000003247 0.000004472 0.000000624 0.000000894 0.000004524 -0.000001701 0.000004190 0.000000231 -0.000001262 0.000006452 0.000001298 0.000000410 0.000000142 0.000002843 -0.000002173 -0.000001158 -0.000005412 -0.000001717 -0.000005379 -0.000006742 -0.000000894 -0.000002380 -0.000004021 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1651,-.028,2.3442;-4.2914,-1.2665,-.9297;3.7172,-1.5516,.0442;2.3445,-1.7844,-.0917;.1898,3.8178,.4681;2.2732,.679,.0903;1.6601,-.7028,-.0602;.1918,-.8825,-.2373;1.3568,1.8272,-.2526;-.7303,-.5541,.7617;-.3103,-1.3592,-1.4528;.8388,1.9914,-1.5401;.9983,2.777,.7061;-2.1024,-.6682,.5678;-1.6765,-1.4879,-1.678;-2.5556,-1.1292,-.6627;-.0061,3.0631,-1.8037;-.305,3.947,-.7691;4.4225,-2.7995,-.0044;2.6529,.78,1.1117;3.155,.7079,-.558;.3877,-1.6194,-2.2393;1.0909,1.284,-2.323;1.3848,2.6921,1.7175;-2.7946,-.4129,1.3586;-2.0472,-1.8529,-2.6271;-.4271,3.2155,-2.7906;-.964,4.793,-.9409;4.2587,-3.3009,-.9627;4.113,-3.451,.8178;5.4764,-2.5405,.1038; Gaussian 16 GINC-CIBELES2-307 PAULAPLA Optimization pyrifenox_E CONF42 octanol EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1651,-.028,2.3442;-4.2914,-1.2665,-.9297;3.7172,-1.5516,.0442;2.3445,-1.7844,-.0917;.1898,3.8178,.4681;2.2732,.679,.0903;1.6601,-.7028,-.0602;.1918,-.8825,-.2373;1.3568,1.8272,-.2526;-.7303,-.5541,.7617;-.3103,-1.3592,-1.4528;.8388,1.9914,-1.5401;.9983,2.777,.7061;-2.1024,-.6682,.5678;-1.6765,-1.4879,-1.678;-2.5556,-1.1292,-.6627;-.0061,3.0631,-1.8037;-.305,3.947,-.7691;4.4225,-2.7995,-.0044;2.6529,.78,1.1117;3.155,.7079,-.558;.3877,-1.6194,-2.2393;1.0909,1.284,-2.323;1.3848,2.6921,1.7175;-2.7946,-.4129,1.3586;-2.0472,-1.8529,-2.6271;-.4271,3.2155,-2.7906;-.964,4.793,-.9409;4.2587,-3.3009,-.9627;4.113,-3.451,.8178;5.4764,-2.5405,.1038; Optimization pyrifenox_E CONF42 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 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF42/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7608 1.7616 1.3989 1.4342 1.2804 1.3393 1.3387 1.5191 1.5086 1.0943 1.0948 1.4898 1.3986 1.3988 1.3974 1.3963 1.3904 1.3905 1.0833 1.39 1.0848 1.0861 1.39 1.0815 1.3901 1.0823 1.3932 1.0837 1.086 1.0939 1.0937 1.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5399 112.4283 117.5449 115.1266 108.4499 106.8835 110.6502 109.5435 105.7094 123.7176 114.9566 121.2847 122.4439 119.8832 117.6463 121.601 121.1732 117.2245 120.0318 117.8113 122.1245 121.6638 118.778 119.5524 119.3827 120.1458 120.4705 124.1648 116.1771 119.658 118.1892 120.6858 121.1226 118.6285 120.6467 120.7232 118.7696 119.4957 121.734 118.6048 121.1516 120.2435 123.0731 116.466 120.4606 110.7874 110.7086 105.3793 110.0708 109.9065 109.8927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 -179.7851 61.008 -61.3997 179.833 0.7294 178.4195 0.1847 -179.8349 -0.6311 179.5866 164.7039 -12.8455 -70.7481 111.7025 42.8015 -134.7479 -62.4632 117.9698 174.1486 -5.4184 57.9926 -121.5744 116.5513 -65.3697 -65.6969 112.3821 -5.0567 177.058 176.8235 -1.0618 -177.2631 1.8538 0.9068 -179.9763 179.7297 0.0889 -0.6869 179.6722 -179.9464 0.0738 0.4683 -179.5115 -177.709 1.7318 0.2212 179.662 0.0764 179.6289 -179.0338 0.5187 0.2889 -179.7529 179.9285 -0.1132 -179.4793 0.8248 1.0825 -178.6135 179.3348 -0.9714 -0.2173 179.4765 0.3992 -179.8269 -179.5594 0.2145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00075 0.00312 0.00438 0.01198 0.01496 0.01527 0.01573 0.01692 0.01754 0.01771 0.01928 0.02105 0.02220 0.02434 0.02469 0.02605 0.02752 0.02788 0.02986 0.03002 0.03466 0.03629 0.03853 0.04768 0.05786 0.07174 0.08359 0.08409 0.08669 0.10855 0.11378 0.11851 0.11973 0.12276 0.12345 0.12845 0.12953 0.13313 0.15360 0.15454 0.17559 0.17788 0.17957 0.18556 0.18625 0.18853 0.19251 0.19690 0.19931 0.20871 0.21913 0.22662 0.23082 0.24972 0.25307 0.25676 0.27847 0.29109 0.29805 0.31742 0.32830 0.33082 0.33469 0.33676 0.34069 0.34588 0.34940 0.35093 0.35574 0.35869 0.36053 0.36263 0.36472 0.36736 0.38578 0.41895 0.42051 0.43014 0.44085 0.46349 0.46622 0.46903 0.47483 0.49291 0.50595 0.53822 0.72943 Angle between quadratic step and forces= 73.79 degrees. 1 2 0.00044182 0.00000015 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.32748 3.32893 2.64351 2.71033 2.41961 2.53082 2.52972 2.87075 2.85077 2.06792 2.06895 2.81534 2.64301 2.64342 2.64077 2.63868 2.62743 2.62774 2.04707 2.62664 2.05002 2.05237 2.62677 2.04372 2.62693 2.04522 2.63283 2.04795 2.05223 2.06716 2.06685 2.06101 1.91183 1.96224 2.05155 2.00934 1.89281 1.86547 1.93121 1.91189 1.84498 2.15928 2.00637 2.11682 2.13705 2.09236 2.05331 2.12234 2.11487 2.04595 2.09495 2.05619 2.13148 2.12343 2.07307 2.08658 2.08362 2.09694 2.10261 2.16709 2.02767 2.08843 2.06279 2.10636 2.11399 2.07046 2.10568 2.10702 2.07292 2.08559 2.12466 2.07004 2.11450 2.09865 2.14803 2.03272 2.10243 1.93361 1.93223 1.83922 1.92110 1.91823 1.91799 -3.13784 1.06479 -1.07163 3.13868 0.01273 3.11401 0.00322 -3.13871 -0.01101 3.13438 2.87463 -0.22420 -1.23479 1.94958 0.74703 -2.35180 -1.09019 2.05896 3.03947 -0.09457 1.01216 -2.12187 2.03420 -1.14092 -1.14663 1.96144 -0.08826 3.09024 3.08615 -0.01853 -3.09382 0.03236 0.01583 -3.14118 3.13688 0.00155 -0.01199 3.13587 -3.14066 0.00129 0.00817 -3.13307 -3.10161 0.03023 0.00386 3.13569 0.00133 3.13512 -3.12473 0.00905 0.00504 -3.13728 3.14035 -0.00198 -3.13250 0.01439 0.01889 -3.11739 3.12998 -0.01695 -0.00379 3.13246 0.00697 -3.13857 -3.13390 0.00374 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 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-0.00002 -0.00002 -0.00001 0.00003 0.00007 -0.00006 0.00001 -0.00002 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00008 -0.00007 0.00000 -0.00001 -0.00000 -0.00005 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00005 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00006 -0.00001 0.00004 -0.00004 -0.00005 0.00003 -0.00000 0.00002 -0.00004 -0.00007 0.00011 0.00007 -0.00005 -0.00002 -0.00003 0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00003 0.00002 -0.00004 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00036 0.00070 0.00072 0.00070 0.00017 0.00009 0.00004 0.00010 -0.00000 -0.00002 0.00033 0.00042 0.00037 0.00046 0.00035 0.00044 -0.00018 -0.00018 -0.00018 -0.00018 -0.00023 -0.00022 -0.00003 0.00006 -0.00011 -0.00002 0.00007 0.00018 -0.00002 0.00009 -0.00013 -0.00016 -0.00004 -0.00007 0.00004 -0.00000 0.00003 -0.00001 -0.00006 -0.00012 -0.00005 -0.00012 0.00004 0.00002 -0.00007 -0.00008 -0.00003 -0.00003 -0.00001 0.00000 -0.00000 -0.00005 0.00004 -0.00001 -0.00005 -0.00001 -0.00003 0.00000 0.00010 0.00006 0.00009 0.00006 -0.00001 -0.00000 0.00004 0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00007 -0.00006 0.00001 -0.00002 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00008 -0.00007 0.00000 -0.00001 -0.00000 -0.00005 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00005 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00006 -0.00001 0.00004 -0.00004 -0.00005 0.00003 -0.00000 0.00002 -0.00004 -0.00007 0.00011 0.00007 -0.00005 -0.00002 -0.00003 0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00003 0.00002 -0.00004 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00036 0.00070 0.00072 0.00070 0.00017 0.00009 0.00004 0.00010 -0.00000 -0.00002 0.00033 0.00042 0.00037 0.00046 0.00035 0.00044 -0.00018 -0.00018 -0.00018 -0.00018 -0.00023 -0.00022 -0.00003 0.00006 -0.00011 -0.00002 0.00007 0.00018 -0.00002 0.00009 -0.00013 -0.00016 -0.00004 -0.00007 0.00004 -0.00000 0.00003 -0.00001 -0.00006 -0.00012 -0.00005 -0.00012 0.00004 0.00002 -0.00007 -0.00008 -0.00003 -0.00003 -0.00001 0.00000 -0.00000 -0.00005 0.00004 -0.00001 -0.00005 -0.00001 -0.00003 0.00000 0.00010 0.00006 0.00009 0.00006 -0.00001 -0.00000 0.00004 0.00005 3.32746 3.32891 2.64348 2.71032 2.41964 2.53090 2.52966 2.87075 2.85075 2.06792 2.06895 2.81530 2.64304 2.64343 2.64085 2.63861 2.62744 2.62773 2.04707 2.62659 2.05002 2.05238 2.62676 2.04373 2.62694 2.04522 2.63288 2.04796 2.05224 2.06717 2.06684 2.06101 1.91181 1.96230 2.05153 2.00938 1.89277 1.86542 1.93124 1.91189 1.84500 2.15924 2.00630 2.11692 2.13712 2.09231 2.05330 2.12231 2.11490 2.04596 2.09499 2.05616 2.13147 2.12345 2.07306 2.08657 2.08361 2.09692 2.10264 2.16708 2.02764 2.08846 2.06281 2.10635 2.11399 2.07046 2.10568 2.10702 2.07292 2.08561 2.12465 2.07003 2.11454 2.09861 2.14806 2.03273 2.10239 1.93359 1.93225 1.83922 1.92108 1.91823 1.91799 -3.13748 1.06549 -1.07091 3.13938 0.01290 3.11410 0.00326 -3.13861 -0.01102 3.13436 2.87496 -0.22378 -1.23442 1.95004 0.74738 -2.35136 -1.09037 2.05878 3.03929 -0.09475 1.01194 -2.12210 2.03418 -1.14085 -1.14674 1.96142 -0.08819 3.09043 3.08613 -0.01844 -3.09396 0.03220 0.01579 -3.14125 3.13691 0.00155 -0.01196 3.13587 -3.14071 0.00117 0.00812 -3.13318 -3.10156 0.03025 0.00379 3.13561 0.00130 3.13509 -3.12473 0.00905 0.00504 -3.13733 3.14038 -0.00199 -3.13255 0.01438 0.01886 -3.11739 3.13008 -0.01689 -0.00370 3.13251 0.00695 -3.13857 -3.13387 0.00379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001689 0.000442 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.771736e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7608 1.7616 1.3989 1.4342 1.2804 1.3393 1.3387 1.5191 1.5086 1.0943 1.0948 1.4898 1.3986 1.3988 1.3974 1.3963 1.3904 1.3905 1.0833 1.39 1.0848 1.0861 1.39 1.0815 1.3901 1.0823 1.3932 1.0837 1.086 1.0939 1.0937 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5399 112.4283 117.5449 115.1266 108.4499 106.8835 110.6502 109.5435 105.7094 123.7176 114.9566 121.2847 122.4439 119.8832 117.6463 121.601 121.1732 117.2245 120.0318 117.8113 122.1245 121.6638 118.778 119.5524 119.3827 120.1458 120.4705 124.1648 116.1771 119.658 118.1892 120.6858 121.1226 118.6285 120.6467 120.7232 118.7696 119.4957 121.734 118.6048 121.1516 120.2435 123.0731 116.466 120.4606 110.7874 110.7086 105.3793 110.0708 109.9065 109.8927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 -179.7851 61.008 -61.3997 179.833 0.7294 178.4195 0.1847 -179.8349 -0.6311 179.5866 164.7039 -12.8455 -70.7481 111.7025 42.8015 -134.7479 -62.4632 117.9698 174.1486 -5.4184 57.9926 -121.5744 116.5513 -65.3697 -65.6969 112.3821 -5.0567 177.058 176.8235 -1.0618 -177.2631 1.8538 0.9068 -179.9763 179.7297 0.0889 -0.6869 179.6722 -179.9464 0.0738 0.4683 -179.5115 -177.709 1.7318 0.2212 179.662 0.0764 179.6289 -179.0338 0.5187 0.2889 -179.7529 179.9285 -0.1132 -179.4793 0.8248 1.0825 -178.6135 179.3348 -0.9714 -0.2173 179.4765 0.3992 -179.8269 -179.5594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.3985156580 31 31 31 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 -0.0346376181 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.410932 0.000000 4.762663 8.072594 0.000000 3.913629 6.708617 1.398884 0.000000 4.293718 6.919871 6.438377 6.028352 0.000000 3.394828 6.922359 2.657602 2.471166 3.786202 0.000000 3.093107 6.041023 2.227790 1.280404 4.782904 1.519134 0.000000 2.742580 4.552568 3.599315 2.338524 4.752965 2.622566 1.489812 0.000000 3.535694 6.475457 4.132305 3.747714 2.417369 1.508562 2.555335 2.949599 0.000000 1.760826 4.006198 4.614051 3.419965 4.477343 3.315445 2.532067 1.398621 3.324980 0.000000 4.026196 4.016371 4.301030 3.013566 5.544454 3.634556 2.500586 1.398837 3.791168 2.393430 0.000000 4.491435 6.107823 4.831944 4.315263 2.790976 2.537301 3.181655 3.221036 1.397435 3.773564 3.543218 0.000000 3.450371 6.856159 5.154356 4.822401 1.339254 2.531048 3.624081 3.864313 1.396329 3.753380 4.845795 2.384931 0.000000 2.705206 2.718897 5.909429 4.632005 5.038641 4.603069 3.814642 2.440785 4.343480 1.390378 2.787818 4.490772 4.637111 0.000000 4.538014 2.728918 5.662272 4.332713 6.019895 4.839654 3.790313 2.435670 4.714085 2.778373 1.390541 4.295486 5.570302 2.428426 0.000000 3.996030 1.761592 6.326553 4.976539 5.769652 5.210920 4.279798 2.791037 4.920926 2.385632 2.391303 4.693622 5.455527 1.390025 1.390111 0.000000 5.175423 6.154116 6.210732 5.652853 2.401818 3.803472 4.471884 4.249784 2.406415 4.493333 4.446600 1.389959 2.718406 4.892950 4.849507 5.037620 0.000000 5.051016 6.564866 6.861104 6.350466 1.338672 4.250397 5.097521 4.884074 2.742643 4.773310 5.350074 2.393197 2.289935 5.130083 5.678513 5.553805 1.393235 0.000000 5.851744 8.895950 1.434245 2.314310 7.869415 4.090040 3.468478 4.650555 5.555766 5.672708 5.154794 6.176842 6.582361 6.887925 6.458968 7.205296 7.564383 8.273446 0.000000 3.180117 7.521867 2.776441 2.849490 3.963481 1.094294 2.134820 3.262030 2.153507 3.653551 4.464687 3.433620 2.624900 5.000550 5.627538 5.824242 4.558712 4.724024 4.146096 0.000000 4.470671 7.712636 2.405064 2.661975 4.417728 1.094844 2.114836 3.378263 2.139967 4.292960 4.133023 2.824215 3.245026 5.549824 5.423912 5.999700 4.134114 4.744255 3.770299 1.744976 0.000000 4.883261 4.871696 4.037886 2.910065 6.077205 3.776909 2.684760 2.142241 4.094580 3.374984 1.083264 3.705468 5.327019 3.871057 2.143118 3.374711 4.719221 5.798870 4.760969 4.702918 3.987640 0.000000 5.008126 6.116822 4.532342 3.995712 3.875797 2.754638 3.064601 3.138841 2.156924 4.026261 3.115635 1.084825 3.378308 4.729146 3.969623 4.677313 2.153623 3.384483 5.757667 3.806659 2.776250 2.988600 0.000000 3.192763 7.409252 5.123359 4.922743 2.063120 2.736694 3.841977 4.245292 2.151764 3.990629 5.416382 3.376514 1.086069 4.977281 6.194622 5.982844 3.804095 3.257853 6.507698 2.372994 3.499754 5.936307 4.288900 0.000000 2.834372 2.864473 6.739949 5.513124 5.253378 5.336928 4.684100 3.418479 4.984745 2.153491 3.869236 5.232979 4.998723 1.081491 3.409821 2.157735 5.464241 5.452822 7.722675 5.582021 6.350306 4.952490 5.615177 5.218874 0.000000 5.620116 2.874319 6.360346 5.071430 6.836741 5.697396 4.653558 3.415476 5.546949 3.860656 2.153888 4.928424 6.466964 3.407949 1.082286 2.154302 5.386230 6.334565 7.044891 6.557521 6.156397 2.476555 4.447524 7.163168 4.303231 0.000000 6.079052 6.203553 6.923641 6.321801 3.370774 4.693104 5.211952 4.867864 3.398706 5.188529 4.767703 2.159846 3.801450 5.400793 4.992081 5.285387 1.083731 2.153270 8.213509 5.535839 4.909555 4.934018 2.500700 4.886727 5.998802 5.323581 0.000000 5.888254 6.912936 7.945928 7.411446 2.065729 5.335509 6.153418 5.834571 3.828270 5.616482 6.207931 3.384999 3.259948 5.778944 6.364008 6.138666 2.157441 1.085994 9.356125 5.779149 5.813792 6.680725 4.294824 4.122817 5.978218 6.941526 2.489627 0.000000 6.420080 8.788861 2.089805 2.592798 8.323420 4.570656 3.783901 4.786896 5.934900 5.950491 4.988636 6.327499 7.096231 7.052438 6.246970 7.158239 7.706909 8.567258 1.093895 4.851368 4.177668 4.409277 5.736482 7.166524 7.967304 6.680599 8.231747 9.632670 0.000000 5.687613 8.857766 2.088711 2.594674 8.267377 4.579415 3.786895 4.804818 6.049958 5.643811 5.394206 6.774903 6.964349 6.814505 6.603097 7.214741 8.140814 8.761747 1.093728 4.485522 4.484120 5.155439 6.435721 6.781601 7.565554 7.236621 8.836040 9.840339 1.792770 0.000000 6.569468 9.904575 2.018975 3.227776 8.276992 4.541554 4.238901 5.549045 6.014549 6.549889 6.107747 6.689326 6.977948 7.820359 7.446201 8.190929 8.068234 8.733538 1.090641 4.473657 4.047123 5.677442 6.304686 6.835559 8.631908 8.033308 8.738441 9.815792 1.788445 1.788156 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0799,-.0928,2.4752;-4.407,-1.4289,-.2379;3.6647,-1.5151,-.3192;2.2922,-1.782,-.2759;.092,3.7637,.5876;2.1848,.6786,-.0742;1.5914,-.7178,-.1501;.1174,-.934,-.1349;1.2035,1.8041,-.2889;-.674,-.6304,.9775;-.5273,-1.4211,-1.2767;.5179,1.9573,-1.4969;.9501,2.7431,.713;-2.0564,-.7784,.9639;-1.9076,-1.5836,-1.3223;-2.6551,-1.2487,-.1991;-.3803,3.008,-1.6428;-.5632,3.8825,-.5737;4.3881,-2.7449,-.4656;2.692,.7874,.8893;2.9733,.7306,-.8319;.0682,-1.6625,-2.1489;.6828,1.2578,-2.3095;1.4673,2.6662,1.6649;-2.6455,-.5418,1.8395;-2.39,-1.9563,-2.2166;-.9303,3.1514,-2.5655;-1.2596,4.712,-.6539;4.1129,-3.2487,-1.3968;4.2049,-3.4053,.3867;5.4405,-2.4598,-.4947; 0.3412860 0.2520560 0.1871367 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= 506 RedAO= T EigKep= 1.14D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 9.10D-07 NBFU= 504 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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06422576908 -1646.06422577 1 1.640793871166e+03 -7.124637726276e+03 2.213416655175e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9554 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.64D+02 6.34D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 4.20D+01 6.68D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.58D-01 4.35D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 1.71D-03 3.32D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 5.70D-06 2.27D-04. 89 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.12D-08 1.11D-05. 46 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 1.70D-11 4.19D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 2.27D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 603 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.749 -29.784 246.512 17.003 31.262 264.433 361.934 -32.102 269.886 21.619 42.879 322.128 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT56384.100S 2021-11-22T19:16:50.000 -101.56555 -101.56492 -19.17456 -14.37188 -14.31698 -10.25673 -10.25405 -10.23405 -10.21283 -10.21247 -10.20786 -10.20754 -10.20357 -10.19911 -10.19681 -10.19471 -10.19121 -10.19073 -10.18267 -9.48047 -9.47948 -7.24500 -7.24403 -7.23530 -7.23492 -7.23438 -7.23397 -1.09839 -0.94930 -0.92547 -0.89843 -0.88119 -0.83740 -0.82362 -0.78232 -0.76840 -0.75488 -0.72035 -0.68576 -0.63802 -0.63594 -0.62343 -0.61665 -0.57209 -0.53264 -0.52490 -0.50823 -0.50255 -0.49256 -0.48573 -0.47057 -0.46835 -0.45515 -0.44871 -0.43346 -0.42626 -0.42221 -0.41724 -0.40575 -0.40246 -0.38816 -0.38630 -0.38351 -0.37303 -0.36582 -0.35813 -0.33516 -0.33205 -0.32579 -0.30193 -0.28925 -0.27541 -0.26909 -0.26758 -0.26072 -0.25275 -0.05016 -0.04261 -0.03419 -0.02226 -0.01456 -0.00704 0.00177 0.01153 0.01773 0.01989 0.02601 0.03094 0.04024 0.04197 0.04478 0.04752 0.05064 0.05393 0.06348 0.06442 0.06847 0.07189 0.07368 0.08277 0.08575 0.09137 0.09598 0.10262 0.10340 0.10662 0.10875 0.11398 0.11600 0.12105 0.12433 0.12616 0.12882 0.13423 0.13548 0.13985 0.14560 0.14760 0.15299 0.15484 0.15938 0.16169 0.16610 0.17024 0.17513 0.17592 0.17863 0.18449 0.19087 0.19336 0.19613 0.19796 0.20059 0.20221 0.20566 0.20818 0.21113 0.21302 0.21850 0.22070 0.22147 0.22806 0.22919 0.23341 0.23453 0.24082 0.24481 0.24687 0.24944 0.25557 0.25758 0.25987 0.26057 0.26500 0.26862 0.27159 0.27484 0.28127 0.28377 0.28809 0.29053 0.29580 0.29824 0.30092 0.30684 0.30771 0.31607 0.32182 0.32633 0.32935 0.33170 0.33392 0.34613 0.34888 0.35188 0.35558 0.36132 0.37985 0.38334 0.39145 0.39788 0.40623 0.41892 0.43104 0.43291 0.43888 0.45363 0.46408 0.47002 0.47865 0.48889 0.49360 0.50585 0.50783 0.51753 0.52511 0.52974 0.53867 0.54977 0.55494 0.56069 0.56181 0.56908 0.57461 0.58767 0.59136 0.59803 0.60263 0.60601 0.61322 0.62022 0.63054 0.63762 0.64200 0.64627 0.64838 0.65998 0.66203 0.66906 0.67242 0.68503 0.68779 0.68943 0.70000 0.70942 0.71367 0.71751 0.72808 0.73195 0.74402 0.74839 0.75152 0.75765 0.76508 0.77093 0.77745 0.79342 0.79513 0.80535 0.81067 0.82697 0.82780 0.83808 0.83953 0.85430 0.85914 0.86042 0.86730 0.86920 0.88056 0.88745 0.89381 0.89755 0.90563 0.92061 0.92621 0.93138 0.93599 0.93904 0.95399 0.95994 0.96207 0.97556 0.97849 0.98904 0.99140 1.00359 1.02043 1.03378 1.03651 1.04548 1.04924 1.05915 1.06289 1.07410 1.07699 1.10063 1.10705 1.10973 1.11866 1.11969 1.14117 1.15463 1.17147 1.17627 1.19344 1.20131 1.20370 1.23151 1.25533 1.26177 1.26771 1.28246 1.31437 1.32485 1.33964 1.35983 1.36609 1.40156 1.43995 1.44491 1.44790 1.46723 1.48015 1.49354 1.50900 1.52590 1.53581 1.54951 1.55575 1.56215 1.56412 1.56712 1.57726 1.58060 1.58520 1.59338 1.60349 1.61342 1.62656 1.63788 1.65546 1.66563 1.67437 1.68837 1.69404 1.70243 1.71521 1.73111 1.74270 1.75089 1.76469 1.77105 1.77603 1.79008 1.82149 1.82990 1.83688 1.85147 1.86900 1.87177 1.88986 1.90053 1.91830 1.92886 1.93346 1.94136 1.95112 1.95739 1.97062 1.98122 1.99150 2.00026 2.01485 2.01745 2.02387 2.04466 2.06299 2.06688 2.08476 2.11243 2.12144 2.13233 2.14753 2.15497 2.19000 2.19442 2.20189 2.22415 2.24830 2.27432 2.28357 2.29583 2.32543 2.33535 2.34199 2.35585 2.38018 2.40980 2.41502 2.42510 2.43343 2.43638 2.45080 2.46536 2.47397 2.48984 2.50337 2.51298 2.52385 2.54916 2.56248 2.56297 2.57705 2.59033 2.61288 2.62334 2.65492 2.65813 2.67545 2.69858 2.70884 2.71186 2.73781 2.74174 2.75278 2.75734 2.77011 2.77151 2.78813 2.80004 2.80977 2.81629 2.82277 2.83003 2.83770 2.84738 2.85762 2.87927 2.88826 2.91020 2.92981 2.93821 2.94430 2.96536 2.98159 2.99826 3.00142 3.01290 3.02341 3.06137 3.07804 3.10120 3.13546 3.14811 3.16109 3.18704 3.22720 3.24593 3.27954 3.32121 3.35830 3.37654 3.40201 3.47550 3.50610 3.52009 3.53338 3.55991 3.63815 3.63986 3.70837 3.76187 3.77933 3.78921 3.81143 3.83061 3.84157 3.95012 3.96320 3.99423 4.03142 4.06448 4.09108 4.11516 4.13889 4.20201 4.33399 4.41355 4.44335 4.49889 4.70662 4.82379 5.02017 5.22426 5.45135 5.72602 9.77517 9.84053 23.51593 23.71153 23.87446 23.88569 23.91170 23.92493 23.93711 23.94487 24.02808 24.03946 24.06603 24.08607 24.14201 24.14989 25.83960 26.03790 26.11161 26.31418 26.60663 26.78147 35.56454 35.65222 49.90916 215.76765 215.84532 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.091095 0.392606 0.017250 -0.265800 -0.141852 -1.389557 -0.074308 0.233094 1.468898 -0.283409 -0.286127 -0.268939 -0.739816 -0.414425 -0.799666 0.901160 -0.213371 -0.142389 -0.247407 0.222187 0.220046 0.175465 0.165274 0.163191 0.198369 0.186753 0.164608 0.164477 0.163652 0.164513 0.174426 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O N N C C C C C C C C C C C C C C 0.091095 0.392606 0.017250 -0.265800 -0.141852 -0.947324 -0.074308 0.233094 1.468898 -0.283409 -0.110662 -0.103664 -0.576625 -0.216057 -0.612913 0.901160 -0.048762 0.022088 0.255184 0.00000 7.39156499e-01 -7.76290607e-01 -1.63740919e+00 3.29748820e+02 -2.97837025e+01 2.46512375e+02 1.70032980e+01 3.12622713e+01 2.64432859e+02 -7.8701 -0.0012 0.0003 0.0023 5.4796 10.0857 19.4904 24.0540 38.6204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1941 23.9282 38.6187 68.4042 83.9725 93.6343 106.1760 131.7133 170.5780 173.7774 185.2129 202.5684 266.1616 293.2816 301.0098 331.0816 361.7127 398.9268 411.4098 426.7245 449.6635 475.9150 506.2957 528.7173 577.1386 582.5563 627.5399 643.7891 680.4620 728.8334 732.9685 747.2912 797.1563 824.8138 838.1738 876.0726 890.8962 902.6741 924.2667 952.7921 977.0745 982.5696 1011.4926 1041.9135 1044.8604 1050.0310 1065.3771 1100.7456 1117.4860 1139.2963 1170.5843 1171.9955 1201.9824 1210.4178 1222.9821 1246.6627 1278.9842 1291.0188 1301.0816 1315.0753 1348.8894 1376.1915 1408.9076 1442.2674 1457.1114 1462.4036 1469.8963 1489.9631 1501.3848 1508.1893 1587.9802 1613.1987 1621.4790 1632.0118 1668.4809 3021.9171 3039.3697 3071.9909 3094.2080 3133.2871 3154.1455 3158.5718 3173.3843 3192.6643 3193.4720 3210.3530 3215.7856 3.9220 8.5127 5.4794 6.9352 4.3522 3.2029 3.7333 4.8473 4.3892 4.9587 1.9119 6.9150 5.8196 4.1935 5.0759 3.5002 4.5512 10.3169 3.0913 4.3507 4.5344 4.0696 7.7065 5.3062 3.8800 4.2865 4.9426 6.9159 6.9108 2.0554 5.0965 4.6980 3.7399 2.1529 1.4780 3.7976 1.4093 5.8067 2.0273 1.4137 1.4869 1.3556 1.3928 6.1332 4.8629 7.9332 2.5173 7.0887 2.0067 1.5013 1.3598 1.2890 1.4658 1.5274 1.3730 1.8303 1.8205 3.1921 8.9429 2.2191 1.8609 1.2214 2.8541 1.1769 2.0922 1.1361 1.0450 1.0510 2.6019 2.2157 7.5208 5.1111 6.5430 5.5589 11.3789 1.0304 1.0608 1.1006 1.1084 1.1041 1.0895 1.0916 1.0904 1.0903 1.0969 1.0955 1.0937 0.0009 0.0029 0.0048 0.0191 0.0181 0.0165 0.0248 0.0495 0.0752 0.0882 0.0386 0.1672 0.2429 0.2125 0.2710 0.2261 0.3508 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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) 0 1-A -1646.0642258 5.706E-9 9.324E-6 0.2313826 0.2488439 -1645.8153818 -1645.8144377 -1645.8811321 3.3758113,-8.6098162,5.2340049,-5.2672044,0.1879934,-3.6195633 C01 [X(C14H12Cl2N2O1)] 0.9269492 -0.8021965 -1.5255603 -0.2242527 -0.1050821 -0.2287131 -0.0830408 -0.176455 -0.2207152 -0.2645399 -0.2613689 -0.8511314 -1.139319 -0.1044497 -0.1766191 -0.0807808 -0.0972545 -0.0331061 -0.1585011 -0.0309043 -0.157867 -2.1272068 1.0550471 -0.069133 -0.0295557 -0.599837 -0.0207638 -0.0817494 0.0746458 -0.3500103 1.1060665 -0.7111036 0.0761621 0.358622 -0.7621525 0.0305015 0.0503222 -0.1182821 -0.2139914 -0.4253467 0.083343 -0.0006358 0.0513731 -0.585938 -0.096675 0.0263107 -0.1183235 -0.57151 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-0.000000817 0.000005044 0.000001424 0.000000119 -0.000005149 0.000003275 0.000002940 0.000008000 -0.000014708 -0.000002147 0.000007705 0.000000403 0.000024307 -0.000003312 0.000002152 -0.000001624 0.000000914 -0.000007120 -0.000000079 -0.000006004 -0.000001650 -0.000001268 -0.000002856 0.000003102 -0.000001152 -0.000000024 0.000001640 0.000002087 -0.000001602 -0.000003246 0.000004473 0.000000624 0.000000895 0.000004525 -0.000001700 0.000004191 0.000000233 -0.000001262 0.000006452 0.000001298 0.000000409 0.000000143 0.000002843 -0.000002174 -0.000001158 -0.000005412 -0.000001717 -0.000005380 -0.000006742 -0.000000894 -0.000002380 -0.000004021 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1651,-.028,2.3442;-4.2914,-1.2665,-.9297;3.7172,-1.5516,.0442;2.3445,-1.7844,-.0917;.1898,3.8178,.4681;2.2732,.679,.0903;1.6601,-.7028,-.0602;.1918,-.8825,-.2373;1.3568,1.8272,-.2526;-.7303,-.5541,.7617;-.3103,-1.3592,-1.4528;.8388,1.9914,-1.5401;.9983,2.777,.7061;-2.1024,-.6682,.5678;-1.6765,-1.4879,-1.678;-2.5556,-1.1292,-.6627;-.0061,3.0631,-1.8037;-.305,3.947,-.7691;4.4225,-2.7995,-.0044;2.6529,.78,1.1117;3.155,.7079,-.558;.3877,-1.6194,-2.2393;1.0909,1.284,-2.323;1.3848,2.6921,1.7175;-2.7946,-.4129,1.3586;-2.0472,-1.8529,-2.6271;-.4271,3.2155,-2.7906;-.964,4.793,-.9409;4.2587,-3.3009,-.9627;4.113,-3.451,.8178;5.4764,-2.5405,.1038; Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1651,-.028,2.3442;-4.2914,-1.2665,-.9297;3.7172,-1.5516,.0442;2.3445,-1.7844,-.0917;.1898,3.8178,.4681;2.2732,.679,.0903;1.6601,-.7028,-.0602;.1918,-.8825,-.2373;1.3568,1.8272,-.2526;-.7303,-.5541,.7617;-.3103,-1.3592,-1.4528;.8388,1.9914,-1.5401;.9983,2.777,.7061;-2.1024,-.6682,.5678;-1.6765,-1.4879,-1.678;-2.5556,-1.1292,-.6627;-.0061,3.0631,-1.8037;-.305,3.947,-.7691;4.4225,-2.7995,-.0044;2.6529,.78,1.1117;3.155,.7079,-.558;.3877,-1.6194,-2.2393;1.0909,1.284,-2.323;1.3848,2.6921,1.7175;-2.7946,-.4129,1.3586;-2.0472,-1.8529,-2.6271;-.4271,3.2155,-2.7906;-.964,4.793,-.9409;4.2587,-3.3009,-.9627;4.113,-3.451,.8178;5.4764,-2.5405,.1038; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF42/op #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 pyrifenox_E CONF42 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 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.3985156580 31 31 31 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 -0.0346376181 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.410932 0.000000 4.762663 8.072594 0.000000 3.913629 6.708617 1.398884 0.000000 4.293718 6.919871 6.438377 6.028352 0.000000 3.394828 6.922359 2.657602 2.471166 3.786202 0.000000 3.093107 6.041023 2.227790 1.280404 4.782904 1.519134 0.000000 2.742580 4.552568 3.599315 2.338524 4.752965 2.622566 1.489812 0.000000 3.535694 6.475457 4.132305 3.747714 2.417369 1.508562 2.555335 2.949599 0.000000 1.760826 4.006198 4.614051 3.419965 4.477343 3.315445 2.532067 1.398621 3.324980 0.000000 4.026196 4.016371 4.301030 3.013566 5.544454 3.634556 2.500586 1.398837 3.791168 2.393430 0.000000 4.491435 6.107823 4.831944 4.315263 2.790976 2.537301 3.181655 3.221036 1.397435 3.773564 3.543218 0.000000 3.450371 6.856159 5.154356 4.822401 1.339254 2.531048 3.624081 3.864313 1.396329 3.753380 4.845795 2.384931 0.000000 2.705206 2.718897 5.909429 4.632005 5.038641 4.603069 3.814642 2.440785 4.343480 1.390378 2.787818 4.490772 4.637111 0.000000 4.538014 2.728918 5.662272 4.332713 6.019895 4.839654 3.790313 2.435670 4.714085 2.778373 1.390541 4.295486 5.570302 2.428426 0.000000 3.996030 1.761592 6.326553 4.976539 5.769652 5.210920 4.279798 2.791037 4.920926 2.385632 2.391303 4.693622 5.455527 1.390025 1.390111 0.000000 5.175423 6.154116 6.210732 5.652853 2.401818 3.803472 4.471884 4.249784 2.406415 4.493333 4.446600 1.389959 2.718406 4.892950 4.849507 5.037620 0.000000 5.051016 6.564866 6.861104 6.350466 1.338672 4.250397 5.097521 4.884074 2.742643 4.773310 5.350074 2.393197 2.289935 5.130083 5.678513 5.553805 1.393235 0.000000 5.851744 8.895950 1.434245 2.314310 7.869415 4.090040 3.468478 4.650555 5.555766 5.672708 5.154794 6.176842 6.582361 6.887925 6.458968 7.205296 7.564383 8.273446 0.000000 3.180117 7.521867 2.776441 2.849490 3.963481 1.094294 2.134820 3.262030 2.153507 3.653551 4.464687 3.433620 2.624900 5.000550 5.627538 5.824242 4.558712 4.724024 4.146096 0.000000 4.470671 7.712636 2.405064 2.661975 4.417728 1.094844 2.114836 3.378263 2.139967 4.292960 4.133023 2.824215 3.245026 5.549824 5.423912 5.999700 4.134114 4.744255 3.770299 1.744976 0.000000 4.883261 4.871696 4.037886 2.910065 6.077205 3.776909 2.684760 2.142241 4.094580 3.374984 1.083264 3.705468 5.327019 3.871057 2.143118 3.374711 4.719221 5.798870 4.760969 4.702918 3.987640 0.000000 5.008126 6.116822 4.532342 3.995712 3.875797 2.754638 3.064601 3.138841 2.156924 4.026261 3.115635 1.084825 3.378308 4.729146 3.969623 4.677313 2.153623 3.384483 5.757667 3.806659 2.776250 2.988600 0.000000 3.192763 7.409252 5.123359 4.922743 2.063120 2.736694 3.841977 4.245292 2.151764 3.990629 5.416382 3.376514 1.086069 4.977281 6.194622 5.982844 3.804095 3.257853 6.507698 2.372994 3.499754 5.936307 4.288900 0.000000 2.834372 2.864473 6.739949 5.513124 5.253378 5.336928 4.684100 3.418479 4.984745 2.153491 3.869236 5.232979 4.998723 1.081491 3.409821 2.157735 5.464241 5.452822 7.722675 5.582021 6.350306 4.952490 5.615177 5.218874 0.000000 5.620116 2.874319 6.360346 5.071430 6.836741 5.697396 4.653558 3.415476 5.546949 3.860656 2.153888 4.928424 6.466964 3.407949 1.082286 2.154302 5.386230 6.334565 7.044891 6.557521 6.156397 2.476555 4.447524 7.163168 4.303231 0.000000 6.079052 6.203553 6.923641 6.321801 3.370774 4.693104 5.211952 4.867864 3.398706 5.188529 4.767703 2.159846 3.801450 5.400793 4.992081 5.285387 1.083731 2.153270 8.213509 5.535839 4.909555 4.934018 2.500700 4.886727 5.998802 5.323581 0.000000 5.888254 6.912936 7.945928 7.411446 2.065729 5.335509 6.153418 5.834571 3.828270 5.616482 6.207931 3.384999 3.259948 5.778944 6.364008 6.138666 2.157441 1.085994 9.356125 5.779149 5.813792 6.680725 4.294824 4.122817 5.978218 6.941526 2.489627 0.000000 6.420080 8.788861 2.089805 2.592798 8.323420 4.570656 3.783901 4.786896 5.934900 5.950491 4.988636 6.327499 7.096231 7.052438 6.246970 7.158239 7.706909 8.567258 1.093895 4.851368 4.177668 4.409277 5.736482 7.166524 7.967304 6.680599 8.231747 9.632670 0.000000 5.687613 8.857766 2.088711 2.594674 8.267377 4.579415 3.786895 4.804818 6.049958 5.643811 5.394206 6.774903 6.964349 6.814505 6.603097 7.214741 8.140814 8.761747 1.093728 4.485522 4.484120 5.155439 6.435721 6.781601 7.565554 7.236621 8.836040 9.840339 1.792770 0.000000 6.569468 9.904575 2.018975 3.227776 8.276992 4.541554 4.238901 5.549045 6.014549 6.549889 6.107747 6.689326 6.977948 7.820359 7.446201 8.190929 8.068234 8.733538 1.090641 4.473657 4.047123 5.677442 6.304686 6.835559 8.631908 8.033308 8.738441 9.815792 1.788445 1.788156 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0799,-.0928,2.4752;-4.407,-1.4289,-.2379;3.6647,-1.5151,-.3192;2.2922,-1.782,-.2759;.092,3.7637,.5876;2.1848,.6786,-.0742;1.5914,-.7178,-.1501;.1174,-.934,-.1349;1.2035,1.8041,-.2889;-.674,-.6304,.9775;-.5273,-1.4211,-1.2767;.5179,1.9573,-1.4969;.9501,2.7431,.713;-2.0564,-.7784,.9639;-1.9076,-1.5836,-1.3223;-2.6551,-1.2487,-.1991;-.3803,3.008,-1.6428;-.5632,3.8825,-.5737;4.3881,-2.7449,-.4656;2.692,.7874,.8893;2.9733,.7306,-.8319;.0682,-1.6625,-2.1489;.6828,1.2578,-2.3095;1.4673,2.6662,1.6649;-2.6455,-.5418,1.8395;-2.39,-1.9563,-2.2166;-.9303,3.1514,-2.5655;-1.2596,4.712,-.6539;4.1129,-3.2487,-1.3968;4.2049,-3.4053,.3867;5.4405,-2.4598,-.4947; 0.3412860 0.2520560 0.1871367 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= 506 RedAO= T EigKep= 1.14D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 9.10D-07 NBFU= 504 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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06422576901 -1646.06422577 1 1.640793870972e+03 -7.124637726162e+03 2.213416655256e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. PT928.100S 2021-11-22T19:17:35.000 -101.56555 -101.56492 -19.17456 -14.37188 -14.31698 -10.25673 -10.25405 -10.23405 -10.21283 -10.21247 -10.20786 -10.20754 -10.20357 -10.19911 -10.19681 -10.19471 -10.19121 -10.19073 -10.18267 -9.48047 -9.47948 -7.24500 -7.24403 -7.23530 -7.23492 -7.23438 -7.23397 -1.09839 -0.94930 -0.92547 -0.89843 -0.88119 -0.83740 -0.82362 -0.78232 -0.76840 -0.75488 -0.72035 -0.68576 -0.63802 -0.63594 -0.62343 -0.61665 -0.57209 -0.53264 -0.52490 -0.50823 -0.50255 -0.49256 -0.48573 -0.47057 -0.46835 -0.45515 -0.44871 -0.43346 -0.42626 -0.42221 -0.41724 -0.40575 -0.40246 -0.38816 -0.38630 -0.38351 -0.37303 -0.36582 -0.35813 -0.33516 -0.33205 -0.32579 -0.30193 -0.28925 -0.27541 -0.26909 -0.26758 -0.26072 -0.25275 -0.05016 -0.04261 -0.03419 -0.02226 -0.01456 -0.00704 0.00177 0.01153 0.01773 0.01989 0.02601 0.03094 0.04024 0.04197 0.04478 0.04752 0.05064 0.05393 0.06348 0.06442 0.06847 0.07189 0.07368 0.08277 0.08575 0.09137 0.09598 0.10262 0.10340 0.10662 0.10875 0.11398 0.11600 0.12105 0.12433 0.12616 0.12882 0.13423 0.13548 0.13985 0.14560 0.14760 0.15299 0.15484 0.15938 0.16169 0.16610 0.17024 0.17513 0.17592 0.17863 0.18449 0.19087 0.19336 0.19613 0.19796 0.20059 0.20221 0.20566 0.20818 0.21113 0.21302 0.21850 0.22070 0.22147 0.22806 0.22919 0.23341 0.23453 0.24082 0.24481 0.24687 0.24944 0.25557 0.25758 0.25987 0.26057 0.26500 0.26862 0.27159 0.27484 0.28127 0.28377 0.28809 0.29053 0.29580 0.29824 0.30092 0.30684 0.30771 0.31607 0.32182 0.32633 0.32935 0.33170 0.33392 0.34613 0.34888 0.35188 0.35558 0.36132 0.37985 0.38334 0.39145 0.39788 0.40623 0.41892 0.43104 0.43291 0.43888 0.45363 0.46408 0.47002 0.47865 0.48889 0.49360 0.50585 0.50783 0.51753 0.52511 0.52974 0.53867 0.54977 0.55494 0.56069 0.56181 0.56908 0.57461 0.58767 0.59136 0.59803 0.60263 0.60601 0.61322 0.62022 0.63054 0.63762 0.64200 0.64627 0.64838 0.65998 0.66203 0.66906 0.67242 0.68503 0.68779 0.68943 0.70000 0.70942 0.71367 0.71751 0.72808 0.73195 0.74402 0.74839 0.75152 0.75765 0.76508 0.77093 0.77745 0.79342 0.79513 0.80535 0.81067 0.82697 0.82780 0.83808 0.83953 0.85430 0.85914 0.86042 0.86730 0.86920 0.88056 0.88745 0.89381 0.89755 0.90563 0.92061 0.92621 0.93138 0.93599 0.93904 0.95399 0.95994 0.96207 0.97556 0.97849 0.98904 0.99140 1.00359 1.02043 1.03378 1.03651 1.04548 1.04924 1.05915 1.06289 1.07410 1.07699 1.10063 1.10705 1.10973 1.11866 1.11969 1.14117 1.15463 1.17147 1.17627 1.19344 1.20131 1.20370 1.23151 1.25533 1.26177 1.26771 1.28246 1.31437 1.32485 1.33964 1.35983 1.36609 1.40156 1.43995 1.44491 1.44790 1.46723 1.48015 1.49354 1.50900 1.52590 1.53581 1.54951 1.55575 1.56215 1.56412 1.56712 1.57726 1.58060 1.58520 1.59338 1.60349 1.61342 1.62656 1.63788 1.65546 1.66563 1.67437 1.68837 1.69404 1.70243 1.71521 1.73111 1.74270 1.75089 1.76469 1.77105 1.77603 1.79008 1.82149 1.82990 1.83688 1.85147 1.86900 1.87177 1.88986 1.90053 1.91830 1.92886 1.93346 1.94136 1.95112 1.95739 1.97062 1.98122 1.99150 2.00026 2.01485 2.01745 2.02387 2.04466 2.06299 2.06688 2.08476 2.11243 2.12144 2.13233 2.14753 2.15497 2.19000 2.19442 2.20189 2.22415 2.24830 2.27432 2.28357 2.29583 2.32543 2.33535 2.34199 2.35585 2.38018 2.40980 2.41502 2.42510 2.43343 2.43638 2.45080 2.46536 2.47397 2.48984 2.50337 2.51298 2.52385 2.54916 2.56248 2.56297 2.57705 2.59033 2.61288 2.62334 2.65492 2.65813 2.67545 2.69858 2.70884 2.71186 2.73781 2.74174 2.75278 2.75734 2.77011 2.77151 2.78813 2.80004 2.80977 2.81629 2.82277 2.83003 2.83770 2.84738 2.85762 2.87927 2.88826 2.91020 2.92981 2.93821 2.94430 2.96536 2.98159 2.99826 3.00142 3.01290 3.02341 3.06137 3.07804 3.10120 3.13546 3.14811 3.16109 3.18704 3.22720 3.24593 3.27954 3.32121 3.35830 3.37654 3.40201 3.47550 3.50610 3.52009 3.53338 3.55991 3.63815 3.63986 3.70837 3.76187 3.77933 3.78921 3.81143 3.83061 3.84157 3.95012 3.96320 3.99423 4.03142 4.06448 4.09108 4.11516 4.13889 4.20201 4.33399 4.41355 4.44335 4.49889 4.70662 4.82379 5.02017 5.22426 5.45135 5.72602 9.77517 9.84053 23.51593 23.71153 23.87446 23.88569 23.91170 23.92493 23.93711 23.94487 24.02808 24.03946 24.06603 24.08607 24.14201 24.14989 25.83960 26.03790 26.11161 26.31418 26.60663 26.78147 35.56454 35.65222 49.90916 215.76765 215.84532 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.091095 0.392606 0.017250 -0.265800 -0.141852 -1.389557 -0.074308 0.233094 1.468898 -0.283409 -0.286127 -0.268939 -0.739816 -0.414425 -0.799666 0.901160 -0.213371 -0.142389 -0.247407 0.222187 0.220046 0.175465 0.165274 0.163191 0.198369 0.186753 0.164608 0.164477 0.163652 0.164513 0.174426 -0.00000 1.8787 -1.9731 -4.1619 4.9744 -119.0469 -135.9715 -117.1691 -7.2549 0.6284 -3.9775 5.0156 -11.9090 6.8934 -7.2549 0.6284 -3.9775 85.5050 -73.5287 -14.9163 11.1507 -25.9765 2.3061 -2.6367 -10.0487 -39.5736 11.2180 -3863.2506 -3276.2520 -1057.8898 -245.6923 -45.8046 -194.6641 -124.5644 20.3976 13.6190 -1057.6741 -829.6132 -683.3074 31.4949 33.3536 -0.5062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-307 PAULAPLA 2021-11-22T00:00:00.000 0 Wavefunction pyrifenox_E CONF42 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0642258 RMSD=4.373e-09 Dipole=0.9269492,-0.8021964,-1.5255602 Quadrupole=3.3758118,-8.6098162,5.2340044,-5.2672049,0.1879933,-3.6195634 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.1650999582 -0.0280114186 2.3441667641 0 -4.291396477 -1.2664822353 -0.9296774953 0 3.7171569466 -1.5516297535 0.0442480636 0 2.344495511 -1.7844283442 -0.0916955998 0 0.1897912011 3.817800086 0.4680527936 0 2.2731870403 0.6789920085 0.0903339793 0 1.6600815217 -0.7027547483 -0.0601507778 0 0.1918081358 -0.8825290848 -0.237336948 0 1.3568023456 1.8272110253 -0.2525808824 0 -0.7302883263 -0.5541369551 0.7616806366 0 -0.3103219608 -1.3591751628 -1.4528283266 0 0.8388339174 1.9913814338 -1.5400522306 0 0.9983253109 2.7770288908 0.7061035949 0 -2.1023555484 -0.6681787347 0.5678315499 0 -1.6764528349 -1.4879137381 -1.678030558 0 -2.5555708382 -1.1292493063 -0.6626889011 0 -0.006083948 3.0631078792 -1.8036873491 0 -0.3050405736 3.9470234142 -0.7690749929 0 4.4224792954 -2.7995123834 -0.0044093176 0 2.6528998838 0.7800280118 1.1116518895 0 3.1549655368 0.7079258374 -0.5579810592 0 0.3876816496 -1.6194399052 -2.2392845801 0 1.0908902037 1.2840442536 -2.3229872206 0 1.3847950712 2.6920767626 1.717523613 0 -2.7945772885 -0.4128623484 1.3585692902 0 -2.0471532018 -1.8529427392 -2.6270706654 0 -0.4270982518 3.215507929 -2.7905986856 0 -0.9640078184 4.7929773237 -0.9408525868 0 4.2586933332 -3.3009238452 -0.9627235819 0 4.1130189247 -3.4510020276 0.8178047984 0 5.476373573 -2.5405000383 0.1038345166 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1651,-.028,2.3442;-4.2914,-1.2665,-.9297;3.7172,-1.5516,.0442;2.3445,-1.7844,-.0917;.1898,3.8178,.4681;2.2732,.679,.0903;1.6601,-.7028,-.0602;.1918,-.8825,-.2373;1.3568,1.8272,-.2526;-.7303,-.5541,.7617;-.3103,-1.3592,-1.4528;.8388,1.9914,-1.5401;.9983,2.777,.7061;-2.1024,-.6682,.5678;-1.6765,-1.4879,-1.678;-2.5556,-1.1292,-.6627;-.0061,3.0631,-1.8037;-.305,3.947,-.7691;4.4225,-2.7995,-.0044;2.6529,.78,1.1117;3.155,.7079,-.558;.3877,-1.6194,-2.2393;1.0909,1.284,-2.323;1.3848,2.6921,1.7175;-2.7946,-.4129,1.3586;-2.0472,-1.8529,-2.6271;-.4271,3.2155,-2.7906;-.964,4.793,-.9409;4.2587,-3.3009,-.9627;4.113,-3.451,.8178;5.4764,-2.5405,.1038; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF42/op #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 pyrifenox_E CONF42 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 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1624.3985156580 31 31 31 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 -0.0346376181 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.410932 0.000000 4.762663 8.072594 0.000000 3.913629 6.708617 1.398884 0.000000 4.293718 6.919871 6.438377 6.028352 0.000000 3.394828 6.922359 2.657602 2.471166 3.786202 0.000000 3.093107 6.041023 2.227790 1.280404 4.782904 1.519134 0.000000 2.742580 4.552568 3.599315 2.338524 4.752965 2.622566 1.489812 0.000000 3.535694 6.475457 4.132305 3.747714 2.417369 1.508562 2.555335 2.949599 0.000000 1.760826 4.006198 4.614051 3.419965 4.477343 3.315445 2.532067 1.398621 3.324980 0.000000 4.026196 4.016371 4.301030 3.013566 5.544454 3.634556 2.500586 1.398837 3.791168 2.393430 0.000000 4.491435 6.107823 4.831944 4.315263 2.790976 2.537301 3.181655 3.221036 1.397435 3.773564 3.543218 0.000000 3.450371 6.856159 5.154356 4.822401 1.339254 2.531048 3.624081 3.864313 1.396329 3.753380 4.845795 2.384931 0.000000 2.705206 2.718897 5.909429 4.632005 5.038641 4.603069 3.814642 2.440785 4.343480 1.390378 2.787818 4.490772 4.637111 0.000000 4.538014 2.728918 5.662272 4.332713 6.019895 4.839654 3.790313 2.435670 4.714085 2.778373 1.390541 4.295486 5.570302 2.428426 0.000000 3.996030 1.761592 6.326553 4.976539 5.769652 5.210920 4.279798 2.791037 4.920926 2.385632 2.391303 4.693622 5.455527 1.390025 1.390111 0.000000 5.175423 6.154116 6.210732 5.652853 2.401818 3.803472 4.471884 4.249784 2.406415 4.493333 4.446600 1.389959 2.718406 4.892950 4.849507 5.037620 0.000000 5.051016 6.564866 6.861104 6.350466 1.338672 4.250397 5.097521 4.884074 2.742643 4.773310 5.350074 2.393197 2.289935 5.130083 5.678513 5.553805 1.393235 0.000000 5.851744 8.895950 1.434245 2.314310 7.869415 4.090040 3.468478 4.650555 5.555766 5.672708 5.154794 6.176842 6.582361 6.887925 6.458968 7.205296 7.564383 8.273446 0.000000 3.180117 7.521867 2.776441 2.849490 3.963481 1.094294 2.134820 3.262030 2.153507 3.653551 4.464687 3.433620 2.624900 5.000550 5.627538 5.824242 4.558712 4.724024 4.146096 0.000000 4.470671 7.712636 2.405064 2.661975 4.417728 1.094844 2.114836 3.378263 2.139967 4.292960 4.133023 2.824215 3.245026 5.549824 5.423912 5.999700 4.134114 4.744255 3.770299 1.744976 0.000000 4.883261 4.871696 4.037886 2.910065 6.077205 3.776909 2.684760 2.142241 4.094580 3.374984 1.083264 3.705468 5.327019 3.871057 2.143118 3.374711 4.719221 5.798870 4.760969 4.702918 3.987640 0.000000 5.008126 6.116822 4.532342 3.995712 3.875797 2.754638 3.064601 3.138841 2.156924 4.026261 3.115635 1.084825 3.378308 4.729146 3.969623 4.677313 2.153623 3.384483 5.757667 3.806659 2.776250 2.988600 0.000000 3.192763 7.409252 5.123359 4.922743 2.063120 2.736694 3.841977 4.245292 2.151764 3.990629 5.416382 3.376514 1.086069 4.977281 6.194622 5.982844 3.804095 3.257853 6.507698 2.372994 3.499754 5.936307 4.288900 0.000000 2.834372 2.864473 6.739949 5.513124 5.253378 5.336928 4.684100 3.418479 4.984745 2.153491 3.869236 5.232979 4.998723 1.081491 3.409821 2.157735 5.464241 5.452822 7.722675 5.582021 6.350306 4.952490 5.615177 5.218874 0.000000 5.620116 2.874319 6.360346 5.071430 6.836741 5.697396 4.653558 3.415476 5.546949 3.860656 2.153888 4.928424 6.466964 3.407949 1.082286 2.154302 5.386230 6.334565 7.044891 6.557521 6.156397 2.476555 4.447524 7.163168 4.303231 0.000000 6.079052 6.203553 6.923641 6.321801 3.370774 4.693104 5.211952 4.867864 3.398706 5.188529 4.767703 2.159846 3.801450 5.400793 4.992081 5.285387 1.083731 2.153270 8.213509 5.535839 4.909555 4.934018 2.500700 4.886727 5.998802 5.323581 0.000000 5.888254 6.912936 7.945928 7.411446 2.065729 5.335509 6.153418 5.834571 3.828270 5.616482 6.207931 3.384999 3.259948 5.778944 6.364008 6.138666 2.157441 1.085994 9.356125 5.779149 5.813792 6.680725 4.294824 4.122817 5.978218 6.941526 2.489627 0.000000 6.420080 8.788861 2.089805 2.592798 8.323420 4.570656 3.783901 4.786896 5.934900 5.950491 4.988636 6.327499 7.096231 7.052438 6.246970 7.158239 7.706909 8.567258 1.093895 4.851368 4.177668 4.409277 5.736482 7.166524 7.967304 6.680599 8.231747 9.632670 0.000000 5.687613 8.857766 2.088711 2.594674 8.267377 4.579415 3.786895 4.804818 6.049958 5.643811 5.394206 6.774903 6.964349 6.814505 6.603097 7.214741 8.140814 8.761747 1.093728 4.485522 4.484120 5.155439 6.435721 6.781601 7.565554 7.236621 8.836040 9.840339 1.792770 0.000000 6.569468 9.904575 2.018975 3.227776 8.276992 4.541554 4.238901 5.549045 6.014549 6.549889 6.107747 6.689326 6.977948 7.820359 7.446201 8.190929 8.068234 8.733538 1.090641 4.473657 4.047123 5.677442 6.304686 6.835559 8.631908 8.033308 8.738441 9.815792 1.788445 1.788156 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0799,-.0928,2.4752;-4.407,-1.4289,-.2379;3.6647,-1.5151,-.3192;2.2922,-1.782,-.2759;.092,3.7637,.5876;2.1848,.6786,-.0742;1.5914,-.7178,-.1501;.1174,-.934,-.1349;1.2035,1.8041,-.2889;-.674,-.6304,.9775;-.5273,-1.4211,-1.2767;.5179,1.9573,-1.4969;.9501,2.7431,.713;-2.0564,-.7784,.9639;-1.9076,-1.5836,-1.3223;-2.6551,-1.2487,-.1991;-.3803,3.008,-1.6428;-.5632,3.8825,-.5737;4.3881,-2.7449,-.4656;2.692,.7874,.8893;2.9733,.7306,-.8319;.0682,-1.6625,-2.1489;.6828,1.2578,-2.3095;1.4673,2.6662,1.6649;-2.6455,-.5418,1.8395;-2.39,-1.9563,-2.2166;-.9303,3.1514,-2.5655;-1.2596,4.712,-.6539;4.1129,-3.2487,-1.3968;4.2049,-3.4053,.3867;5.4405,-2.4598,-.4947; 0.3412860 0.2520560 0.1871367 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= 506 RedAO= T EigKep= 1.14D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 9.10D-07 NBFU= 504 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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06422576901 -1646.06422577 1 1.640793870972e+03 -7.124637726162e+03 2.213416655256e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8378 256.28 0.0175 0.000 72 77 -0.20391 73 77 0.22824 73 78 -0.10601 74 78 -0.15043 75 77 0.16834 76 77 0.33269 76 78 0.42248 76 79 -0.17651 -1645.88644002 2 Singlet-A 4.8800 254.07 0.0085 0.000 73 77 -0.19366 73 78 -0.23116 73 79 -0.22474 74 77 0.37338 74 78 0.28142 74 79 0.33272 75 77 0.10113 3 Singlet-A 4.9457 250.69 0.1188 0.000 75 77 -0.40310 76 77 0.52214 76 78 -0.15420 4 Singlet-A 5.0153 247.21 0.1317 0.000 72 77 0.15509 75 77 0.50921 76 77 0.30018 76 78 -0.26490 5 Singlet-A 5.2175 237.63 0.0639 0.000 73 77 -0.22030 73 78 0.14010 74 77 -0.10137 74 78 0.12601 75 78 -0.19743 76 78 0.39293 76 79 0.42681 6 Singlet-A 5.2429 236.48 0.0072 0.000 73 78 0.14927 73 80 -0.21662 74 77 0.28439 74 78 -0.29580 74 80 0.33967 74 81 -0.10445 75 78 -0.29065 7 Singlet-A 5.2676 235.37 0.0309 0.000 73 78 0.14264 73 80 -0.15248 74 77 0.11515 74 78 -0.11207 74 80 0.18631 75 78 0.54567 75 79 0.12568 76 79 0.14017 8 Singlet-A 5.3391 232.22 0.0159 0.000 72 77 0.32891 73 77 0.38319 74 77 0.32165 76 79 0.17333 76 80 -0.14922 76 81 -0.13110 9 Singlet-A 5.3771 230.58 0.0165 0.000 72 77 0.19579 72 78 0.16341 73 78 0.26382 74 78 0.19022 75 78 -0.15376 75 79 0.41199 76 78 0.10201 76 79 -0.31182 10 Singlet-A 5.4719 226.58 0.0255 0.000 71 78 0.10313 72 78 -0.13078 72 79 0.11694 73 77 0.10286 73 78 -0.23087 74 78 -0.18386 74 79 0.10802 75 78 -0.15644 75 79 0.44924 76 79 0.26008 PT25174.200S 2021-11-22T19:35:58.000 -101.56555 -101.56492 -19.17456 -14.37188 -14.31698 -10.25673 -10.25405 -10.23405 -10.21283 -10.21247 -10.20786 -10.20754 -10.20357 -10.19911 -10.19681 -10.19471 -10.19121 -10.19073 -10.18267 -9.48047 -9.47948 -7.24500 -7.24403 -7.23530 -7.23492 -7.23438 -7.23397 -1.09839 -0.94930 -0.92547 -0.89843 -0.88119 -0.83740 -0.82362 -0.78232 -0.76840 -0.75488 -0.72035 -0.68576 -0.63802 -0.63594 -0.62343 -0.61665 -0.57209 -0.53264 -0.52490 -0.50823 -0.50255 -0.49256 -0.48573 -0.47057 -0.46835 -0.45515 -0.44871 -0.43346 -0.42626 -0.42221 -0.41724 -0.40575 -0.40246 -0.38816 -0.38630 -0.38351 -0.37303 -0.36582 -0.35813 -0.33516 -0.33205 -0.32579 -0.30193 -0.28925 -0.27541 -0.26909 -0.26758 -0.26072 -0.25275 -0.05016 -0.04261 -0.03419 -0.02226 -0.01456 -0.00704 0.00177 0.01153 0.01773 0.01989 0.02601 0.03094 0.04024 0.04197 0.04478 0.04752 0.05064 0.05393 0.06348 0.06442 0.06847 0.07189 0.07368 0.08277 0.08575 0.09137 0.09598 0.10262 0.10340 0.10662 0.10875 0.11398 0.11600 0.12105 0.12433 0.12616 0.12882 0.13423 0.13548 0.13985 0.14560 0.14760 0.15299 0.15484 0.15938 0.16169 0.16610 0.17024 0.17513 0.17592 0.17863 0.18449 0.19087 0.19336 0.19613 0.19796 0.20059 0.20221 0.20566 0.20818 0.21113 0.21302 0.21850 0.22070 0.22147 0.22806 0.22919 0.23341 0.23453 0.24082 0.24481 0.24687 0.24944 0.25557 0.25758 0.25987 0.26057 0.26500 0.26862 0.27159 0.27484 0.28127 0.28377 0.28809 0.29053 0.29580 0.29824 0.30092 0.30684 0.30771 0.31607 0.32182 0.32633 0.32935 0.33170 0.33392 0.34613 0.34888 0.35188 0.35558 0.36132 0.37985 0.38334 0.39145 0.39788 0.40623 0.41892 0.43104 0.43291 0.43888 0.45363 0.46408 0.47002 0.47865 0.48889 0.49360 0.50585 0.50783 0.51753 0.52511 0.52974 0.53867 0.54977 0.55494 0.56069 0.56181 0.56908 0.57461 0.58767 0.59136 0.59803 0.60263 0.60601 0.61322 0.62022 0.63054 0.63762 0.64200 0.64627 0.64838 0.65998 0.66203 0.66906 0.67242 0.68503 0.68779 0.68943 0.70000 0.70942 0.71367 0.71751 0.72808 0.73195 0.74402 0.74839 0.75152 0.75765 0.76508 0.77093 0.77745 0.79342 0.79513 0.80535 0.81067 0.82697 0.82780 0.83808 0.83953 0.85430 0.85914 0.86042 0.86730 0.86920 0.88056 0.88745 0.89381 0.89755 0.90563 0.92061 0.92621 0.93138 0.93599 0.93904 0.95399 0.95994 0.96207 0.97556 0.97849 0.98904 0.99140 1.00359 1.02043 1.03378 1.03651 1.04548 1.04924 1.05915 1.06289 1.07410 1.07699 1.10063 1.10705 1.10973 1.11866 1.11969 1.14117 1.15463 1.17147 1.17627 1.19344 1.20131 1.20370 1.23151 1.25533 1.26177 1.26771 1.28246 1.31437 1.32485 1.33964 1.35983 1.36609 1.40156 1.43995 1.44491 1.44790 1.46723 1.48015 1.49354 1.50900 1.52590 1.53581 1.54951 1.55575 1.56215 1.56412 1.56712 1.57726 1.58060 1.58520 1.59338 1.60349 1.61342 1.62656 1.63788 1.65546 1.66563 1.67437 1.68837 1.69404 1.70243 1.71521 1.73111 1.74270 1.75089 1.76469 1.77105 1.77603 1.79008 1.82149 1.82990 1.83688 1.85147 1.86900 1.87177 1.88986 1.90053 1.91830 1.92886 1.93346 1.94136 1.95112 1.95739 1.97062 1.98122 1.99150 2.00026 2.01485 2.01745 2.02387 2.04466 2.06299 2.06688 2.08476 2.11243 2.12144 2.13233 2.14753 2.15497 2.19000 2.19442 2.20189 2.22415 2.24830 2.27432 2.28357 2.29583 2.32543 2.33535 2.34199 2.35585 2.38018 2.40980 2.41502 2.42510 2.43343 2.43638 2.45080 2.46536 2.47397 2.48984 2.50337 2.51298 2.52385 2.54916 2.56248 2.56297 2.57705 2.59033 2.61288 2.62334 2.65492 2.65813 2.67545 2.69858 2.70884 2.71186 2.73781 2.74174 2.75278 2.75734 2.77011 2.77151 2.78813 2.80004 2.80977 2.81629 2.82277 2.83003 2.83770 2.84738 2.85762 2.87927 2.88826 2.91020 2.92981 2.93821 2.94430 2.96536 2.98159 2.99826 3.00142 3.01290 3.02341 3.06137 3.07804 3.10120 3.13546 3.14811 3.16109 3.18704 3.22720 3.24593 3.27954 3.32121 3.35830 3.37654 3.40201 3.47550 3.50610 3.52009 3.53338 3.55991 3.63815 3.63986 3.70837 3.76187 3.77933 3.78921 3.81143 3.83061 3.84157 3.95012 3.96320 3.99423 4.03142 4.06448 4.09108 4.11516 4.13889 4.20201 4.33399 4.41355 4.44335 4.49889 4.70662 4.82379 5.02017 5.22426 5.45135 5.72602 9.77517 9.84053 23.51593 23.71153 23.87446 23.88569 23.91170 23.92493 23.93711 23.94487 24.02808 24.03946 24.06603 24.08607 24.14201 24.14989 25.83960 26.03790 26.11161 26.31418 26.60663 26.78147 35.56454 35.65222 49.90916 215.76765 215.84532 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.091095 0.392606 0.017250 -0.265800 -0.141852 -1.389557 -0.074308 0.233094 1.468898 -0.283409 -0.286127 -0.268939 -0.739816 -0.414425 -0.799666 0.901160 -0.213371 -0.142389 -0.247407 0.222187 0.220046 0.175465 0.165274 0.163191 0.198369 0.186753 0.164608 0.164477 0.163652 0.164513 0.174426 0.00000 1.8787 -1.9731 -4.1619 4.9744 -119.0469 -135.9715 -117.1691 -7.2549 0.6284 -3.9775 5.0156 -11.9090 6.8934 -7.2549 0.6284 -3.9775 85.5050 -73.5287 -14.9163 11.1507 -25.9765 2.3061 -2.6367 -10.0487 -39.5736 11.2180 -3863.2506 -3276.2520 -1057.8898 -245.6923 -45.8046 -194.6641 -124.5644 20.3976 13.6190 -1057.6741 -829.6132 -683.3074 31.4949 33.3536 -0.5062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-307 PAULAPLA 2021-11-22T00:00:00.000 0 Electronic spectrum pyrifenox_E CONF42 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0642258 RMSD=5.999e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.1650999582 -0.0280114186 2.3441667641 0 -4.291396477 -1.2664822353 -0.9296774953 0 3.7171569466 -1.5516297535 0.0442480636 0 2.344495511 -1.7844283442 -0.0916955998 0 0.1897912011 3.817800086 0.4680527936 0 2.2731870403 0.6789920085 0.0903339793 0 1.6600815217 -0.7027547483 -0.0601507778 0 0.1918081358 -0.8825290848 -0.237336948 0 1.3568023456 1.8272110253 -0.2525808824 0 -0.7302883263 -0.5541369551 0.7616806366 0 -0.3103219608 -1.3591751628 -1.4528283266 0 0.8388339174 1.9913814338 -1.5400522306 0 0.9983253109 2.7770288908 0.7061035949 0 -2.1023555484 -0.6681787347 0.5678315499 0 -1.6764528349 -1.4879137381 -1.678030558 0 -2.5555708382 -1.1292493063 -0.6626889011 0 -0.006083948 3.0631078792 -1.8036873491 0 -0.3050405736 3.9470234142 -0.7690749929 0 4.4224792954 -2.7995123834 -0.0044093176 0 2.6528998838 0.7800280118 1.1116518895 0 3.1549655368 0.7079258374 -0.5579810592 0 0.3876816496 -1.6194399052 -2.2392845801 0 1.0908902037 1.2840442536 -2.3229872206 0 1.3847950712 2.6920767626 1.717523613 0 -2.7945772885 -0.4128623484 1.3585692902 0 -2.0471532018 -1.8529427392 -2.6270706654 0 -0.4270982518 3.215507929 -2.7905986856 0 -0.9640078184 4.7929773237 -0.9408525868 0 4.2586933332 -3.3009238452 -0.9627235819 0 4.1130189247 -3.4510020276 0.8178047984 0 5.476373573 -2.5405000383 0.1038345166 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1651,-.028,2.3442;-4.2914,-1.2665,-.9297;3.7172,-1.5516,.0442;2.3445,-1.7844,-.0917;.1898,3.8178,.4681;2.2732,.679,.0903;1.6601,-.7028,-.0602;.1918,-.8825,-.2373;1.3568,1.8272,-.2526;-.7303,-.5541,.7617;-.3103,-1.3592,-1.4528;.8388,1.9914,-1.5401;.9983,2.777,.7061;-2.1024,-.6682,.5678;-1.6765,-1.4879,-1.678;-2.5556,-1.1292,-.6627;-.0061,3.0631,-1.8037;-.305,3.947,-.7691;4.4225,-2.7995,-.0044;2.6529,.78,1.1117;3.155,.7079,-.558;.3877,-1.6194,-2.2393;1.0909,1.284,-2.323;1.3848,2.6921,1.7175;-2.7946,-.4129,1.3586;-2.0472,-1.8529,-2.6271;-.4271,3.2155,-2.7906;-.964,4.793,-.9409;4.2587,-3.3009,-.9627;4.113,-3.451,.8178;5.4764,-2.5405,.1038; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF42/op #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 pyrifenox_E CONF42 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 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 979 A 865 A 865 1268 979 76 76 1624.3985156580 31 31 31 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 -0.0346376181 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.410932 0.000000 4.762663 8.072594 0.000000 3.913629 6.708617 1.398884 0.000000 4.293718 6.919871 6.438377 6.028352 0.000000 3.394828 6.922359 2.657602 2.471166 3.786202 0.000000 3.093107 6.041023 2.227790 1.280404 4.782904 1.519134 0.000000 2.742580 4.552568 3.599315 2.338524 4.752965 2.622566 1.489812 0.000000 3.535694 6.475457 4.132305 3.747714 2.417369 1.508562 2.555335 2.949599 0.000000 1.760826 4.006198 4.614051 3.419965 4.477343 3.315445 2.532067 1.398621 3.324980 0.000000 4.026196 4.016371 4.301030 3.013566 5.544454 3.634556 2.500586 1.398837 3.791168 2.393430 0.000000 4.491435 6.107823 4.831944 4.315263 2.790976 2.537301 3.181655 3.221036 1.397435 3.773564 3.543218 0.000000 3.450371 6.856159 5.154356 4.822401 1.339254 2.531048 3.624081 3.864313 1.396329 3.753380 4.845795 2.384931 0.000000 2.705206 2.718897 5.909429 4.632005 5.038641 4.603069 3.814642 2.440785 4.343480 1.390378 2.787818 4.490772 4.637111 0.000000 4.538014 2.728918 5.662272 4.332713 6.019895 4.839654 3.790313 2.435670 4.714085 2.778373 1.390541 4.295486 5.570302 2.428426 0.000000 3.996030 1.761592 6.326553 4.976539 5.769652 5.210920 4.279798 2.791037 4.920926 2.385632 2.391303 4.693622 5.455527 1.390025 1.390111 0.000000 5.175423 6.154116 6.210732 5.652853 2.401818 3.803472 4.471884 4.249784 2.406415 4.493333 4.446600 1.389959 2.718406 4.892950 4.849507 5.037620 0.000000 5.051016 6.564866 6.861104 6.350466 1.338672 4.250397 5.097521 4.884074 2.742643 4.773310 5.350074 2.393197 2.289935 5.130083 5.678513 5.553805 1.393235 0.000000 5.851744 8.895950 1.434245 2.314310 7.869415 4.090040 3.468478 4.650555 5.555766 5.672708 5.154794 6.176842 6.582361 6.887925 6.458968 7.205296 7.564383 8.273446 0.000000 3.180117 7.521867 2.776441 2.849490 3.963481 1.094294 2.134820 3.262030 2.153507 3.653551 4.464687 3.433620 2.624900 5.000550 5.627538 5.824242 4.558712 4.724024 4.146096 0.000000 4.470671 7.712636 2.405064 2.661975 4.417728 1.094844 2.114836 3.378263 2.139967 4.292960 4.133023 2.824215 3.245026 5.549824 5.423912 5.999700 4.134114 4.744255 3.770299 1.744976 0.000000 4.883261 4.871696 4.037886 2.910065 6.077205 3.776909 2.684760 2.142241 4.094580 3.374984 1.083264 3.705468 5.327019 3.871057 2.143118 3.374711 4.719221 5.798870 4.760969 4.702918 3.987640 0.000000 5.008126 6.116822 4.532342 3.995712 3.875797 2.754638 3.064601 3.138841 2.156924 4.026261 3.115635 1.084825 3.378308 4.729146 3.969623 4.677313 2.153623 3.384483 5.757667 3.806659 2.776250 2.988600 0.000000 3.192763 7.409252 5.123359 4.922743 2.063120 2.736694 3.841977 4.245292 2.151764 3.990629 5.416382 3.376514 1.086069 4.977281 6.194622 5.982844 3.804095 3.257853 6.507698 2.372994 3.499754 5.936307 4.288900 0.000000 2.834372 2.864473 6.739949 5.513124 5.253378 5.336928 4.684100 3.418479 4.984745 2.153491 3.869236 5.232979 4.998723 1.081491 3.409821 2.157735 5.464241 5.452822 7.722675 5.582021 6.350306 4.952490 5.615177 5.218874 0.000000 5.620116 2.874319 6.360346 5.071430 6.836741 5.697396 4.653558 3.415476 5.546949 3.860656 2.153888 4.928424 6.466964 3.407949 1.082286 2.154302 5.386230 6.334565 7.044891 6.557521 6.156397 2.476555 4.447524 7.163168 4.303231 0.000000 6.079052 6.203553 6.923641 6.321801 3.370774 4.693104 5.211952 4.867864 3.398706 5.188529 4.767703 2.159846 3.801450 5.400793 4.992081 5.285387 1.083731 2.153270 8.213509 5.535839 4.909555 4.934018 2.500700 4.886727 5.998802 5.323581 0.000000 5.888254 6.912936 7.945928 7.411446 2.065729 5.335509 6.153418 5.834571 3.828270 5.616482 6.207931 3.384999 3.259948 5.778944 6.364008 6.138666 2.157441 1.085994 9.356125 5.779149 5.813792 6.680725 4.294824 4.122817 5.978218 6.941526 2.489627 0.000000 6.420080 8.788861 2.089805 2.592798 8.323420 4.570656 3.783901 4.786896 5.934900 5.950491 4.988636 6.327499 7.096231 7.052438 6.246970 7.158239 7.706909 8.567258 1.093895 4.851368 4.177668 4.409277 5.736482 7.166524 7.967304 6.680599 8.231747 9.632670 0.000000 5.687613 8.857766 2.088711 2.594674 8.267377 4.579415 3.786895 4.804818 6.049958 5.643811 5.394206 6.774903 6.964349 6.814505 6.603097 7.214741 8.140814 8.761747 1.093728 4.485522 4.484120 5.155439 6.435721 6.781601 7.565554 7.236621 8.836040 9.840339 1.792770 0.000000 6.569468 9.904575 2.018975 3.227776 8.276992 4.541554 4.238901 5.549045 6.014549 6.549889 6.107747 6.689326 6.977948 7.820359 7.446201 8.190929 8.068234 8.733538 1.090641 4.473657 4.047123 5.677442 6.304686 6.835559 8.631908 8.033308 8.738441 9.815792 1.788445 1.788156 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0799,-.0928,2.4752;-4.407,-1.4289,-.2379;3.6647,-1.5151,-.3192;2.2922,-1.782,-.2759;.092,3.7637,.5876;2.1848,.6786,-.0742;1.5914,-.7178,-.1501;.1174,-.934,-.1349;1.2035,1.8041,-.2889;-.674,-.6304,.9775;-.5273,-1.4211,-1.2767;.5179,1.9573,-1.4969;.9501,2.7431,.713;-2.0564,-.7784,.9639;-1.9076,-1.5836,-1.3223;-2.6551,-1.2487,-.1991;-.3803,3.008,-1.6428;-.5632,3.8825,-.5737;4.3881,-2.7449,-.4656;2.692,.7874,.8893;2.9733,.7306,-.8319;.0682,-1.6625,-2.1489;.6828,1.2578,-2.3095;1.4673,2.6662,1.6649;-2.6455,-.5418,1.8395;-2.39,-1.9563,-2.2166;-.9303,3.1514,-2.5655;-1.2596,4.712,-.6539;4.1129,-3.2487,-1.3968;4.2049,-3.4053,.3867;5.4405,-2.4598,-.4947; 0.3412860 0.2520560 0.1871367 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= 865 RedAO= T EigKep= 1.14D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 6.05D-07 NBFU= 862 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= 965 965 965 965 965 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06766903297 -1646.12376376119 -0.056094728220 -1646.12370343558 0.000060325609 -1646.12411097367 -0.000407538090 -1646.12414833837 -0.000037364692 -1646.12415152785 -0.000003189488 -1646.12415191595 -0.000000388098 -1646.12415195654 -0.000000040591 -1646.12415196421 -0.000000007671 -1646.12415196457 -0.000000000354 -1646.12415196434 0.000000000224 -1646.12415196465 -0.000000000306 -1646.12415196 12 1.640526232261e+03 -7.124743646741e+03 2.213730288349e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244783598 LenY= 4243824178 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. PT25923.700S 2021-11-22T19:54:52.000 -101.56344 -101.56281 -19.17426 -14.37041 -14.31593 -10.25435 -10.25177 -10.23159 -10.21082 -10.21029 -10.20606 -10.20574 -10.20139 -10.19719 -10.19486 -10.19295 -10.18946 -10.18896 -10.18091 -9.47848 -9.47752 -7.24229 -7.24134 -7.23372 -7.23331 -7.23280 -7.23239 -1.09448 -0.94651 -0.92228 -0.89515 -0.87782 -0.83478 -0.82150 -0.78033 -0.76604 -0.75263 -0.71841 -0.68370 -0.63588 -0.63432 -0.62152 -0.61474 -0.57018 -0.53079 -0.52317 -0.50601 -0.50073 -0.49057 -0.48409 -0.46951 -0.46660 -0.45388 -0.44663 -0.43166 -0.42492 -0.42099 -0.41604 -0.40446 -0.40160 -0.38702 -0.38445 -0.38158 -0.37248 -0.36460 -0.35692 -0.33463 -0.33106 -0.32483 -0.30113 -0.28851 -0.27460 -0.26843 -0.26694 -0.25989 -0.25177 -0.05038 -0.04298 -0.03438 -0.02222 -0.01551 -0.00742 0.00070 0.01066 0.01661 0.01842 0.02385 0.03008 0.03892 0.03938 0.04312 0.04633 0.04826 0.05240 0.06125 0.06216 0.06645 0.07040 0.07130 0.08088 0.08358 0.08922 0.09378 0.09995 0.10055 0.10434 0.10643 0.11143 0.11297 0.11780 0.12242 0.12467 0.12681 0.13127 0.13344 0.13660 0.14242 0.14447 0.14927 0.15216 0.15406 0.15885 0.16265 0.16364 0.16910 0.16999 0.17401 0.17983 0.18450 0.18749 0.18885 0.19177 0.19445 0.19728 0.19920 0.20155 0.20370 0.20573 0.21141 0.21146 0.21585 0.22053 0.22181 0.22365 0.22475 0.22920 0.23487 0.23697 0.23979 0.24550 0.24599 0.24831 0.25304 0.25397 0.25720 0.26023 0.26325 0.26487 0.27048 0.27506 0.27609 0.27991 0.28071 0.29086 0.29243 0.29400 0.29895 0.30375 0.30540 0.30748 0.31264 0.31575 0.31797 0.32198 0.32764 0.33163 0.33573 0.34315 0.35120 0.35438 0.35581 0.36308 0.36521 0.36957 0.37430 0.37472 0.37981 0.38341 0.38801 0.39899 0.40374 0.40842 0.41001 0.41431 0.42128 0.42351 0.42688 0.43245 0.43769 0.44137 0.44587 0.45257 0.45372 0.46455 0.46717 0.47223 0.47562 0.47655 0.48187 0.48431 0.49164 0.49390 0.49889 0.50477 0.51292 0.51750 0.51903 0.52904 0.53330 0.53368 0.54633 0.55348 0.55614 0.55726 0.56200 0.56463 0.56663 0.57092 0.57358 0.57677 0.57895 0.58473 0.58717 0.59240 0.59414 0.59941 0.60037 0.60386 0.60872 0.60974 0.61782 0.62157 0.62708 0.62991 0.63443 0.63767 0.64272 0.64595 0.65247 0.65724 0.66183 0.66917 0.67281 0.67758 0.68399 0.68718 0.69494 0.69877 0.70097 0.70926 0.71776 0.72155 0.72791 0.73106 0.73498 0.74561 0.74827 0.75116 0.75925 0.76270 0.76889 0.77290 0.77926 0.78422 0.79372 0.79535 0.79772 0.80616 0.80713 0.81806 0.81962 0.82875 0.83832 0.84277 0.85287 0.85386 0.86860 0.87293 0.87697 0.88274 0.88819 0.89201 0.90846 0.91192 0.91431 0.93262 0.94258 0.94460 0.95130 0.95373 0.96726 0.97053 0.97707 0.98531 0.98862 0.99407 1.00479 1.01539 1.02162 1.02654 1.03023 1.03984 1.04770 1.05593 1.06358 1.06895 1.07575 1.08418 1.09280 1.09593 1.10319 1.10943 1.11610 1.12314 1.12552 1.13049 1.13780 1.14339 1.14354 1.14612 1.15339 1.15988 1.16371 1.16945 1.17220 1.17407 1.17898 1.18970 1.19165 1.19480 1.20299 1.20459 1.20620 1.21644 1.22069 1.22814 1.23787 1.23946 1.24345 1.25066 1.25182 1.25988 1.26780 1.27026 1.27487 1.27999 1.28210 1.28734 1.29618 1.30055 1.30934 1.31176 1.31997 1.32413 1.32773 1.33466 1.33718 1.34040 1.34464 1.35213 1.35816 1.36504 1.36969 1.37603 1.38838 1.39119 1.39431 1.40007 1.40747 1.40992 1.41385 1.42266 1.42820 1.43398 1.43705 1.44318 1.45435 1.46081 1.46683 1.47253 1.47700 1.48262 1.49498 1.50060 1.50582 1.51471 1.52750 1.53937 1.54490 1.55071 1.55294 1.56397 1.57409 1.58848 1.59926 1.60100 1.62218 1.63198 1.63975 1.64756 1.64863 1.65961 1.66624 1.67107 1.67894 1.68208 1.70604 1.71199 1.71337 1.71936 1.73902 1.76089 1.76935 1.77092 1.77679 1.78771 1.81187 1.81607 1.82211 1.85831 1.86898 1.87731 1.88297 1.89384 1.90293 1.91628 1.92940 1.94176 1.95402 1.96089 1.96620 1.97667 1.97931 1.99135 2.00083 2.01259 2.02084 2.02929 2.03859 2.04648 2.05128 2.05745 2.07878 2.08799 2.09471 2.10260 2.11179 2.11492 2.12366 2.13240 2.14015 2.14614 2.16290 2.16607 2.17108 2.18690 2.18812 2.20075 2.20707 2.21552 2.22334 2.22924 2.23953 2.25467 2.25901 2.26765 2.28578 2.29633 2.32006 2.33133 2.34676 2.36500 2.37607 2.38425 2.39437 2.40168 2.40682 2.42926 2.44947 2.45919 2.46652 2.48246 2.50262 2.51540 2.52320 2.54095 2.54776 2.54996 2.56490 2.58812 2.60086 2.60280 2.61230 2.64510 2.65305 2.66305 2.68606 2.68856 2.69664 2.72673 2.73528 2.74455 2.75094 2.75835 2.77924 2.78902 2.79858 2.80543 2.80977 2.81956 2.82220 2.82953 2.83872 2.85397 2.86379 2.87269 2.87505 2.88157 2.89664 2.90801 2.90880 2.91281 2.91674 2.92478 2.92837 2.93909 2.94673 2.95693 2.96532 2.98115 2.98875 2.99557 3.00957 3.01193 3.02598 3.03742 3.05084 3.05586 3.06901 3.09748 3.10334 3.11547 3.12493 3.13306 3.14406 3.14697 3.15785 3.17411 3.18402 3.19453 3.20029 3.21475 3.22689 3.23478 3.24201 3.24463 3.26013 3.26789 3.28690 3.29106 3.29633 3.30309 3.31682 3.32242 3.33136 3.33608 3.35036 3.36642 3.36877 3.37711 3.38540 3.39942 3.40740 3.41556 3.41867 3.42724 3.43682 3.44676 3.45245 3.45814 3.49272 3.49564 3.50557 3.51927 3.52203 3.53656 3.55011 3.55273 3.56482 3.57364 3.59429 3.59708 3.60713 3.61890 3.62625 3.63627 3.63733 3.65321 3.66138 3.67533 3.68792 3.70298 3.70681 3.71826 3.72292 3.74896 3.75656 3.76348 3.77167 3.78876 3.79328 3.80841 3.83507 3.84428 3.86541 3.88516 3.91267 3.91978 3.93546 3.95889 3.98188 3.99785 4.00307 4.01947 4.04163 4.07336 4.08460 4.09891 4.12669 4.14047 4.14549 4.15802 4.17114 4.17437 4.20485 4.22023 4.22741 4.23805 4.24503 4.24975 4.25490 4.26351 4.27035 4.27332 4.28418 4.28994 4.30721 4.31453 4.32801 4.34247 4.35505 4.37066 4.37939 4.38296 4.39744 4.40031 4.42073 4.43105 4.44852 4.46307 4.46733 4.47303 4.49034 4.49900 4.50257 4.51010 4.52489 4.53912 4.54785 4.56315 4.56508 4.58784 4.59140 4.62102 4.62683 4.63659 4.67781 4.68565 4.69204 4.71844 4.73092 4.75878 4.80139 4.81186 4.82396 4.86158 4.88055 4.90315 4.92682 4.94672 4.97988 4.98741 5.07007 5.09237 5.12169 5.14304 5.15245 5.17930 5.19418 5.21681 5.24340 5.26011 5.26658 5.27126 5.28166 5.30655 5.31842 5.34006 5.35243 5.42165 5.43232 5.47683 5.49926 5.57700 5.60634 5.66007 5.67322 5.72218 5.74487 5.79672 5.80821 5.82738 5.83452 5.85247 5.86560 5.89900 5.91157 5.92316 5.92672 5.97241 6.02153 6.04892 6.06939 6.14244 6.14864 6.30569 6.46766 6.54150 6.88433 6.96340 7.09083 7.09959 7.11771 7.15161 7.15836 7.17289 7.18706 7.20624 7.21752 7.22533 7.26758 7.27496 7.28099 7.29082 7.29830 7.32863 7.34495 7.36085 7.37854 7.38010 7.39489 7.40677 7.41053 7.43937 7.44766 7.45230 7.45732 7.49811 7.50533 7.52910 7.57730 7.59085 7.61705 7.62090 7.63809 7.67111 7.67540 7.74878 7.77600 7.81960 7.84252 7.85066 7.85376 7.87987 7.90061 7.93666 7.94544 7.95396 7.96362 7.96802 7.98138 7.99290 8.00212 8.08848 8.13365 8.15269 8.19699 8.25262 8.26314 8.28765 8.34157 8.39175 8.39988 8.41503 8.44306 8.46117 8.61283 8.74679 8.86940 9.34911 10.02930 10.10331 10.30337 10.39577 10.44975 10.50223 10.62048 10.69762 11.10903 11.15354 11.24191 11.46865 14.41757 14.49317 14.50167 14.85943 15.15212 24.00789 24.26603 24.30328 24.50253 24.90508 24.91674 24.95278 25.07231 25.20625 25.34759 25.39198 25.41061 25.67678 25.77309 26.04370 26.36175 27.04010 27.26122 28.12087 28.50988 36.26479 36.30734 50.24009 216.03935 216.12976 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.780240 -0.382776 -0.384101 -0.674926 -1.051577 -0.585375 0.334505 1.042503 1.386179 0.977283 -0.374359 -0.005554 -0.291363 -1.111106 -0.837102 1.195189 -0.374571 0.083184 -0.112538 0.158432 0.187877 0.166034 0.143963 0.168532 0.169400 0.169578 0.153055 0.161997 0.157048 0.157969 0.152859 -0.00000 1.8924 -1.8833 -4.0515 4.8521 -118.9267 -135.5232 -117.0335 -6.8161 0.5761 -3.9665 4.9011 -11.6954 6.7943 -6.8161 0.5761 -3.9665 85.5377 -71.6988 -14.0475 9.8228 -24.1175 2.4654 -2.6457 -9.9498 -38.1648 10.8004 -3863.7023 -3266.2574 -1057.7630 -236.7080 -45.1811 -185.3889 -121.5772 19.5606 12.9711 -1062.7878 -828.6961 -682.3798 30.1146 32.8256 0.2105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-307 PAULAPLA 2021-11-22T00:00:00.000 0 Single Point pyrifenox_E CONF42 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.124152 RMSD=6.444e-09 Dipole=0.927499,-0.7667997,-1.4818718 Quadrupole=3.3172316,-8.4671062,5.1498746,-4.9394712,0.1496912,-3.5682639 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.1650999582 -0.0280114186 2.3441667641 0 -4.291396477 -1.2664822353 -0.9296774953 0 3.7171569466 -1.5516297535 0.0442480636 0 2.344495511 -1.7844283442 -0.0916955998 0 0.1897912011 3.817800086 0.4680527936 0 2.2731870403 0.6789920085 0.0903339793 0 1.6600815217 -0.7027547483 -0.0601507778 0 0.1918081358 -0.8825290848 -0.237336948 0 1.3568023456 1.8272110253 -0.2525808824 0 -0.7302883263 -0.5541369551 0.7616806366 0 -0.3103219608 -1.3591751628 -1.4528283266 0 0.8388339174 1.9913814338 -1.5400522306 0 0.9983253109 2.7770288908 0.7061035949 0 -2.1023555484 -0.6681787347 0.5678315499 0 -1.6764528349 -1.4879137381 -1.678030558 0 -2.5555708382 -1.1292493063 -0.6626889011 0 -0.006083948 3.0631078792 -1.8036873491 0 -0.3050405736 3.9470234142 -0.7690749929 0 4.4224792954 -2.7995123834 -0.0044093176 0 2.6528998838 0.7800280118 1.1116518895 0 3.1549655368 0.7079258374 -0.5579810592 0 0.3876816496 -1.6194399052 -2.2392845801 0 1.0908902037 1.2840442536 -2.3229872206 0 1.3847950712 2.6920767626 1.717523613 0 -2.7945772885 -0.4128623484 1.3585692902 0 -2.0471532018 -1.8529427392 -2.6270706654 0 -0.4270982518 3.215507929 -2.7905986856 0 -0.9640078184 4.7929773237 -0.9408525868 0 4.2586933332 -3.3009238452 -0.9627235819 0 4.1130189247 -3.4510020276 0.8178047984 0 5.476373573 -2.5405000383 0.1038345166