Gaussian 16 GINC-BELVIS25 APULGAR Optimization terbacil CONF2 octanol EM64L-G16RevC.01 14-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 57 57 394 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C9H13ClN2O2)] C1[X(C9H13ClN2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 203.5614999999999 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8607,-1.2339,-.4726;.0367,-1.7837,-.9413;-1.5657,2.2652,.2126;-.8517,.0782,.0668;.621,1.8529,.4193;-2.2362,-.5224,.1886;-2.1413,-1.9566,.7338;-3.081,.2401,1.221;-2.9238,-.5014,-1.1716;.2087,-.7168,-.3923;-.675,1.4422,.2261;1.7277,1.081,.2571;1.5372,-.1884,-.1476;3.0531,1.7116,.4938;-1.5209,-2.0027,1.6314;-3.1436,-2.2727,1.0227;-1.7716,-2.6822,.0187;-3.4459,1.2004,.8756;-2.5454,.3849,2.1611;-3.9545,-.3716,1.4457;-2.3747,-1.0846,-1.9103;-3.9243,-.9296,-1.0887;-3.0312,.517,-1.5472;.7359,2.8439,.5816;2.9529,2.7303,.8631;3.635,1.7403,-.4277;3.6254,1.1413,1.2247; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4138147/Gau-4163.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4138147/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/terba #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 terbacil CONF2 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 14 14 14 13 10 11 6 10 11 11 12 24 7 8 9 15 16 17 18 19 20 21 22 23 13 13 14 25 26 27 1.7177 1.2122 1.2128 1.514 1.4026 1.3846 1.3731 1.3591 1.0108 1.5372 1.5366 1.5243 1.0921 1.0899 1.0838 1.0838 1.0916 1.0898 1.0896 1.0914 1.0907 1.4505 1.3459 1.4868 1.0882 1.0903 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 11 11 12 4 4 4 7 7 8 6 6 6 15 15 16 6 6 6 18 18 19 6 6 6 21 21 22 2 2 4 3 3 4 5 5 13 1 1 10 12 12 12 25 25 26 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 10 11 11 12 24 24 7 8 9 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 4 13 13 4 5 5 13 14 14 10 12 12 25 26 27 26 27 27 119.526 119.8869 119.9667 125.5822 115.0391 118.9071 110.0109 111.0988 109.5853 104.989 110.9285 110.1626 111.4679 107.9268 114.3103 106.9986 108.6776 107.1189 114.2458 112.0022 107.4967 108.7941 107.0509 106.8697 111.7273 109.8983 111.3798 107.6653 108.4182 107.591 122.6735 121.8043 115.5147 124.9922 119.4542 115.5524 117.1518 117.7783 125.0357 116.8745 121.4635 121.5952 111.6564 110.6326 110.6765 108.1398 108.1058 107.4821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 6 6 11 11 6 6 10 10 12 12 24 24 11 11 24 24 4 4 4 8 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-12.0791 176.522 -0.4129 -1.2947 -178.2295 4.9982 -115.4957 125.4789 -177.1977 62.3085 -56.7169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 408 A 394 A 625 408 1075.4126868033 27 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= 394 RedAO= T EigKep= 2.62D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 15 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00308 0.00350 0.00446 0.00686 0.01278 0.01562 0.01845 0.02021 0.02123 0.02151 0.02425 0.04529 0.05120 0.05215 0.05257 0.05540 0.05624 0.05685 0.05809 0.05825 0.06025 0.06928 0.07315 0.07526 0.14146 0.15022 0.15805 0.15893 0.15971 0.15986 0.15997 0.16000 0.16003 0.16008 0.16031 0.16112 0.16277 0.16786 0.18256 0.20712 0.22467 0.23527 0.24903 0.25014 0.26235 0.27144 0.29140 0.29325 0.30982 0.32138 0.33937 0.34511 0.34590 0.34636 0.34687 0.34728 0.34795 0.34817 0.34851 0.35026 0.35091 0.35381 0.36735 0.36956 0.37926 0.41714 0.45921 0.48514 0.49190 0.51859 0.55585 0.66240 0.96560 0.98604 -5.03512924e-09 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 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 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 3.30224 2.31113 2.31259 2.90389 2.68512 2.63195 2.61504 2.58792 1.91507 2.91669 2.91529 2.89315 2.06709 2.06296 2.05044 2.05053 2.06690 2.06326 2.06296 2.06678 2.06459 2.75098 2.56207 2.82304 2.06076 2.06622 2.06466 2.08775 2.09246 2.09051 2.19326 1.99984 2.07988 1.91146 1.92484 1.89956 1.84652 1.94460 1.93658 1.93389 1.88015 1.97838 1.88197 1.89867 1.88785 1.97761 1.93842 1.87582 1.89961 1.88790 1.88137 1.93489 1.91141 1.93207 1.89244 1.90186 1.89017 2.12615 2.14695 2.01004 2.18357 2.08536 2.01423 2.04230 2.05400 2.18637 2.04730 2.10805 2.12609 1.94159 1.92238 1.92289 1.89916 1.89991 1.87648 0.67818 2.70342 -1.45155 -2.63279 -0.60755 1.52067 0.27940 -2.85195 -2.69302 0.45882 -0.25865 2.87460 2.71330 -0.43663 -2.95324 0.19619 0.03311 -3.10064 0.01384 3.12288 -2.96603 0.14301 0.86332 2.91808 -1.27705 -1.21106 0.84370 2.93177 2.96584 -1.26259 0.82547 1.27987 -0.86460 -2.91857 -2.93782 1.20089 -0.85308 -0.82632 -2.97079 1.25842 1.05387 3.14134 -1.05894 -1.05563 1.03184 3.11475 -3.10824 -1.02077 1.06214 -0.16668 2.91177 2.96453 -0.24021 3.08809 0.01182 -0.01819 -3.09446 0.07094 -2.03640 2.17956 -3.10618 1.06967 -0.99755 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 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-0.00001 0.00002 -0.00000 0.00004 -0.00005 -0.00000 -0.00000 -0.00003 0.00004 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00032 -0.00033 -0.00031 -0.00037 -0.00037 -0.00036 0.00001 -0.00000 0.00006 0.00005 -0.00002 -0.00001 -0.00006 -0.00005 0.00002 0.00001 0.00008 0.00007 0.00001 0.00003 -0.00005 -0.00003 -0.00020 -0.00021 -0.00022 -0.00016 -0.00017 -0.00018 -0.00019 -0.00020 -0.00021 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00006 -0.00006 -0.00005 -0.00003 -0.00005 -0.00003 -0.00006 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00006 -0.00004 -0.00006 -0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00055 -0.00057 -0.00057 -0.00053 -0.00055 -0.00054 0.00003 0.00000 -0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00006 0.00005 0.00009 0.00009 0.00008 0.00001 -0.00000 -0.00002 -0.00003 -0.00002 -0.00000 0.00001 0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00018 0.00017 0.00016 0.00018 0.00016 0.00016 0.00017 0.00016 0.00015 0.00012 0.00010 0.00011 0.00010 0.00008 0.00009 0.00013 0.00010 0.00011 0.00008 0.00008 0.00006 0.00010 0.00010 0.00008 0.00009 0.00009 0.00007 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00016 -0.00016 -0.00016 -0.00016 -0.00016 -0.00016 0.00006 0.00001 -0.00001 0.00003 -0.00007 0.00002 -0.00003 0.00002 -0.00000 -0.00002 -0.00001 -0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00007 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00004 -0.00001 -0.00000 -0.00000 0.00003 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00004 0.00001 -0.00004 0.00003 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00026 -0.00027 -0.00026 -0.00027 -0.00028 -0.00027 0.00001 -0.00000 0.00003 0.00002 -0.00004 -0.00001 -0.00005 -0.00002 0.00003 -0.00001 0.00011 0.00008 0.00000 0.00003 -0.00009 -0.00007 -0.00002 -0.00004 -0.00006 0.00001 -0.00000 -0.00002 -0.00002 -0.00004 -0.00005 0.00005 0.00003 0.00005 0.00005 0.00003 0.00005 0.00007 0.00005 0.00006 0.00005 0.00004 0.00003 0.00004 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00005 -0.00004 -0.00004 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00071 -0.00073 -0.00073 -0.00069 -0.00071 -0.00071 3.30230 2.31114 2.31258 2.90392 2.68505 2.63197 2.61501 2.58794 1.91507 2.91667 2.91528 2.89312 2.06709 2.06296 2.05044 2.05053 2.06690 2.06327 2.06296 2.06678 2.06459 2.75097 2.56206 2.82303 2.06076 2.06621 2.06467 2.08780 2.09239 2.09052 2.19325 1.99987 2.07987 1.91148 1.92480 1.89956 1.84652 1.94460 1.93661 1.93391 1.88015 1.97839 1.88195 1.89867 1.88783 1.97763 1.93843 1.87585 1.89961 1.88788 1.88134 1.93491 1.91141 1.93209 1.89242 1.90186 1.89016 2.12619 2.14693 2.01002 2.18354 2.08538 2.01423 2.04228 2.05398 2.18641 2.04731 2.10800 2.12612 1.94158 1.92240 1.92289 1.89916 1.89990 1.87647 0.67792 2.70315 -1.45181 -2.63306 -0.60783 1.52039 0.27941 -2.85195 -2.69298 0.45884 -0.25869 2.87459 2.71325 -0.43665 -2.95321 0.19618 0.03323 -3.10056 0.01384 3.12291 -2.96612 0.14294 0.86329 2.91804 -1.27711 -1.21104 0.84370 2.93174 2.96581 -1.26263 0.82542 1.27992 -0.86457 -2.91853 -2.93777 1.20092 -0.85303 -0.82625 -2.97074 1.25849 1.05392 3.14138 -1.05890 -1.05559 1.03186 3.11477 -3.10822 -1.02077 1.06214 -0.16673 2.91173 2.96450 -0.24023 3.08812 0.01183 -0.01819 -3.09448 0.07022 -2.03713 2.17883 -3.10687 1.06896 -0.99826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001490 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.851937e-09 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 14 14 14 13 10 11 6 10 11 11 12 24 7 8 9 15 16 17 18 19 20 21 22 23 13 13 14 25 26 27 1.7475 1.223 1.2238 1.5367 1.4209 1.3928 1.3838 1.3695 1.0134 1.5434 1.5427 1.531 1.0939 1.0917 1.085 1.0851 1.0938 1.0918 1.0917 1.0937 1.0925 1.4558 1.3558 1.4939 1.0905 1.0934 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 11 11 12 4 4 4 7 7 8 6 6 6 15 15 16 6 6 6 18 18 19 6 6 6 21 21 22 2 2 4 3 3 4 5 5 13 1 1 10 12 12 12 25 25 26 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 10 11 11 12 24 24 7 8 9 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 4 13 13 4 5 5 13 14 14 10 12 12 25 26 27 26 27 27 119.6192 119.8892 119.7771 125.6648 114.5823 119.1682 109.5187 110.2849 108.8369 105.7978 111.4175 110.9576 110.8039 107.7245 113.3526 107.8291 108.7856 108.1659 113.3088 111.063 107.4768 108.8395 108.1688 107.7946 110.8612 109.5155 110.6995 108.4289 108.9688 108.2989 121.8193 123.011 115.167 125.1093 119.4822 115.4068 117.0154 117.6854 125.2699 117.3016 120.7822 121.8158 111.2449 110.1443 110.1736 108.8139 108.857 107.5146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 6 6 11 11 6 6 10 10 12 12 24 24 11 11 24 24 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 2 2 4 4 5 5 14 14 5 5 5 13 13 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 7 8 9 7 8 9 2 13 2 13 3 5 3 5 3 4 3 4 13 14 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 12 1 12 1 10 1 10 25 26 27 25 26 38.8567 154.8944 -83.1678 -150.8476 -34.8099 87.128 16.0082 -163.4048 -154.2985 26.2885 -14.8195 164.7026 155.4608 -25.0171 -169.2082 11.2409 1.8973 -177.6536 0.7931 178.9278 -169.9409 8.1939 49.4644 167.1934 -73.1695 -69.3884 48.3407 167.9778 169.9299 -72.3411 47.296 73.3312 -49.538 -167.222 -168.3249 68.8059 -48.8781 -47.3444 -170.2137 72.1024 60.3824 179.9857 -60.6725 -60.483 59.1203 178.4621 -178.0891 -58.4859 60.856 -9.5498 166.8319 169.8553 -13.763 176.9346 0.6773 -1.0423 -177.2996 4.0643 -116.6773 124.8799 -177.971 61.2873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0298866772 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 0 203.5614999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8607,-1.2339,-.4726;.0367,-1.7838,-.9413;-1.5657,2.2652,.2126;-.8517,.0782,.0668;.621,1.8529,.4193;-2.2362,-.5224,.1886;-2.1413,-1.9566,.7338;-3.081,.2401,1.221;-2.9238,-.5014,-1.1716;.2087,-.7168,-.3923;-.675,1.4422,.2261;1.7277,1.081,.2571;1.5372,-.1884,-.1476;3.0531,1.7116,.4938;-1.5209,-2.0027,1.6314;-3.1436,-2.2727,1.0227;-1.7716,-2.6822,.0187;-3.4459,1.2004,.8756;-2.5454,.3849,2.1611;-3.9546,-.3716,1.4457;-2.3747,-1.0846,-1.9103;-3.9243,-.9296,-1.0887;-3.0312,.517,-1.5471;.736,2.844,.5816;2.9529,2.7303,.8631;3.635,1.7403,-.4277;3.6254,1.1413,1.2247; 0.000000 2.915016 0.000000 5.683944 4.504830 0.000000 3.974319 2.296211 2.305209 0.000000 3.916738 3.926590 2.234788 2.332937 0.000000 5.188651 2.834381 2.867221 1.514029 3.722707 0.000000 5.195939 2.753085 4.292611 2.499648 4.716034 1.537231 0.000000 6.351835 4.300221 2.722899 2.515590 4.116862 1.536560 2.438423 0.000000 5.872496 3.234501 3.378536 2.482549 4.543021 1.524314 2.522027 2.509818 0.000000 2.703185 1.212207 3.522332 1.402624 2.726171 2.520466 2.885779 3.786935 3.235160 0.000000 4.489002 3.503718 1.212839 1.384567 1.373125 2.509663 3.736240 2.867763 3.284536 2.413389 0.000000 2.678651 3.535890 3.500134 2.774023 1.359060 4.276430 4.941965 4.975953 5.116782 2.441523 2.429865 0.000000 1.717708 2.329573 3.972178 2.413335 2.308206 3.803053 4.175493 4.835802 4.587746 1.450545 2.773490 1.345862 0.000000 3.106005 4.834886 4.660384 4.254187 2.437396 5.749827 6.363545 6.349942 6.587451 3.843562 3.747387 1.486759 2.513815 0.000000 4.921005 3.015422 4.497812 2.688127 4.574102 2.187359 1.092086 2.762747 3.475492 2.956439 3.815487 4.685212 3.975992 6.000957 0.000000 6.274288 3.769669 4.872223 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2.01070 2.01633 2.03660 2.04821 2.09157 2.11926 2.14940 2.15616 2.16512 2.19307 2.20901 2.23154 2.23779 2.25721 2.26818 2.27522 2.30320 2.32679 2.38669 2.39681 2.40193 2.42087 2.43687 2.46865 2.47494 2.47856 2.49451 2.49761 2.52190 2.54059 2.54476 2.54781 2.55560 2.55828 2.56591 2.58289 2.59560 2.60199 2.62218 2.62671 2.63814 2.66613 2.67145 2.69400 2.70034 2.72845 2.74498 2.76568 2.77082 2.78664 2.80449 2.84796 2.85874 2.88466 2.89359 2.90362 2.93457 2.93982 2.95588 2.96804 3.00001 3.00649 3.01856 3.06423 3.07335 3.11305 3.20634 3.21925 3.23826 3.24179 3.31225 3.36029 3.36460 3.39028 3.42605 3.45992 3.49895 3.57272 3.61982 3.65845 3.69749 3.78339 3.79781 3.80533 3.82492 3.83074 3.84100 3.85456 3.87112 3.88600 3.91207 3.94674 3.97741 4.06390 4.10746 4.25586 4.31806 4.34857 4.74074 4.88481 4.90871 5.09994 5.10850 5.20093 5.27327 5.34744 5.78549 5.82174 9.81685 23.63215 23.76671 23.87536 23.91632 23.96459 23.99212 24.00554 24.01117 24.13961 25.84539 26.16069 26.70397 35.56245 35.65139 50.02983 50.04959 215.81455 1-A. 2.5926 4.5270 1.9586 5.5724 -80.4718 -98.8294 -91.1350 18.0735 -1.3488 0.0093 9.6736 -8.6840 -0.9896 18.0735 -1.3488 0.0093 17.7386 26.9066 -0.8880 35.1335 9.8866 5.9030 3.1661 1.1533 10.3364 -2.3027 -2528.8598 -1177.2049 -315.3297 75.5392 -1.3323 81.9813 5.7905 3.0504 0.1013 -623.3905 -498.5959 -255.3871 4.1422 -5.3741 -0.1771 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 0 203.5614999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9062,-1.2564,-.4229;.0277,-1.795,-.9643;-1.5812,2.2805,.1761;-.8582,.0752,.0676;.6218,1.8647,.4077;-2.2629,-.5349,.1944;-2.1516,-1.9799,.7251;-3.088,.2362,1.2454;-2.9453,-.4935,-1.1755;.2177,-.7295,-.3948;-.6832,1.4497,.2083;1.7386,1.0858,.2609;1.5468,-.1987,-.1283;3.0673,1.7258,.499;-1.5109,-2.0202,1.6108;-3.1514,-2.3033,1.0209;-1.7735,-2.6808,-.0118;-3.4128,1.2135,.9036;-2.5256,.3563,2.1757;-3.9758,-.3595,1.4667;-2.3776,-1.0677,-1.9101;-3.947,-.9257,-1.0979;-3.0424,.5362,-1.5276;.7303,2.8628,.5458;2.9546,2.7557,.8391;3.6579,1.7209,-.4212;3.6264,1.1646,1.2515; 0.000000 2.978147 0.000000 5.745006 4.527558 0.000000 4.023043 2.312385 2.323351 0.000000 3.955963 3.953314 2.253766 2.347035 0.000000 5.255655 2.859614 2.896813 1.536672 3.758315 0.000000 5.236722 2.763650 4.333352 2.515646 4.751130 1.543448 0.000000 6.398585 4.326208 2.755551 2.526863 4.137162 1.542703 2.461428 0.000000 5.948906 3.252300 3.373861 2.494895 4.559809 1.530990 2.540062 2.532476 0.000000 2.739803 1.222995 3.552773 1.420905 2.745392 2.557071 2.903683 3.814522 3.266525 0.000000 4.539314 3.522572 1.223768 1.392766 1.383821 2.536574 3.766348 2.886354 3.287579 2.434010 0.000000 2.704964 3.567552 3.529184 2.793266 1.369467 4.317775 4.974708 4.998701 5.147482 2.457318 2.449539 0.000000 1.747473 2.356871 4.002871 2.428472 2.323865 3.838101 4.192752 4.853587 4.621980 1.455755 2.793430 1.355789 0.000000 3.125529 4.876097 4.692560 4.280250 2.451163 5.797812 6.404689 6.376804 6.624263 3.866187 3.771870 1.493891 2.531586 0.000000 4.922465 3.008211 4.534234 2.682935 4.592176 2.185871 1.093857 2.777062 3.485970 2.945583 3.833030 4.693489 3.961307 6.019001 0.000000 6.314760 3.782373 4.918396 3.438699 5.655546 2.144738 1.091671 2.550180 2.853423 3.978969 4.564788 5.998005 5.274790 7.428221 1.766212 0.000000 4.909011 2.221806 4.968643 2.905103 5.155127 2.210709 1.085048 3.437661 2.740798 2.814148 4.277689 5.157234 4.147195 6.566030 1.771518 1.762857 0.000000 6.913061 4.937342 2.241138 2.919019 4.116783 2.209549 3.438080 1.085094 2.730393 4.317638 2.826650 5.192910 5.258960 6.512912 3.817614 3.528441 4.323338 0.000000 6.233666 4.583389 2.931368 2.702518 3.912427 2.188397 2.775260 1.093758 3.482696 3.913120 2.908702 4.730973 4.711783 5.997282 2.645098 2.966287 3.817763 1.772071 0.000000 7.192927 4.898871 3.790735 3.444708 5.215989 2.140963 2.550214 1.091830 2.839223 4.603057 3.962079 6.016446 5.750593 7.408821 2.975674 2.157956 3.524906 1.763056 1.765872 0.000000 5.492428 2.684967 4.024607 2.743341 4.792470 2.173940 2.797840 3.487424 1.091669 3.024311 3.700850 5.127789 4.396717 6.576824 3.749075 3.273599 2.563381 3.767330 4.329459 3.802508 0.000000 6.894331 4.070814 4.183346 3.449703 5.561205 2.158430 2.767349 2.752993 1.093692 4.228202 4.242785 6.182108 5.625858 7.666867 3.803882 2.649506 2.997341 2.977887 3.792208 2.626556 1.772791 0.000000 6.310330 3.895803 2.842663 2.743672 4.351639 2.172561 3.492739 2.789553 1.092535 3.676115 3.068212 5.134087 4.853744 6.546061 4.327862 3.816995 3.775869 2.550857 3.743579 3.261836 1.777849 1.772041 0.000000 4.758162 4.946600 2.412191 3.243921 1.013413 4.541702 5.638185 4.687000 5.266669 3.748593 2.027005 2.062823 3.239336 2.599294 5.477290 6.479354 6.108341 4.473680 4.420424 5.777466 5.580284 6.239540 4.893429 0.000000 4.206173 5.703338 4.608483 4.724223 2.534157 6.202099 6.965070 6.559403 7.030283 4.599978 3.916247 2.145120 3.412652 1.090508 6.583734 7.931593 7.255019 6.551808 6.129934 7.624245 7.114014 8.058330 6.818468 2.246033 0.000000 3.070681 5.082809 5.302602 4.831439 3.150509 6.365809 6.982847 7.105547 7.005373 4.223748 4.394883 2.133604 2.868327 1.093394 6.696360 8.039945 7.003091 7.211617 6.844091 8.134251 6.813285 8.080653 6.893619 3.287768 1.775887 0.000000 3.030387 5.159409 5.433214 4.764477 3.198368 6.220080 6.599220 6.778240 7.199081 4.232821 4.443173 2.133352 2.843763 1.092573 6.055040 7.616955 6.748487 7.047930 6.273282 7.756453 7.143314 8.200293 7.251962 3.430550 1.775696 1.763026 0.000000 C9H13ClN2O2 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 0 203.5614999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8888,-1.4993,.0378;.01,-1.9835,-.5517;-1.364,2.3297,-.4697;-.7928,.1212,-.0293;.7902,1.8538,-.0088;-2.2414,-.3625,.1417;-2.258,-1.6505,.992;-3.0615,.6754,.9355;-2.8504,-.5987,-1.2429;.2457,-.8281,-.2272;-.5292,1.479,-.1925;1.8556,.9999,.0968;1.5938,-.3266,-.0029;3.2124,1.6009,.2687;-1.6665,-1.5222,1.9031;-3.2915,-1.8397,1.2883;-1.8939,-2.5225,.4588;-3.2997,1.5647,.3611;-2.539,.9743,1.8487;-3.9988,.1981,1.2284;-2.2885,-1.3579,-1.7904;-3.8825,-.9438,-1.1341;-2.8575,.3261,-1.8246;.9614,2.8491,-.0936;3.1554,2.6862,.3588;3.8462,1.3508,-.5864;3.6928,1.1971,1.1632; 0.9987204 0.4757072 0.3547522 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 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= 394 RedAO= T EigKep= 2.81D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 1 1.01999720e+00 1.78106059e+00 7.70588268e-01 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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011907962 -0.007857682 -0.002128714 -0.006443760 -0.016571783 -0.009133716 -0.013637853 0.012016166 -0.000485888 -0.003201605 0.000026798 0.001827587 0.001524294 0.005241794 0.002683465 -0.006414755 -0.002621469 0.001118848 -0.000471281 -0.005988729 0.001814216 -0.004458569 0.002388925 0.003779077 -0.002143870 0.000182485 -0.005441943 0.009031676 0.006363491 0.003539930 0.004862362 -0.003146796 0.000118010 0.007041446 0.002473737 0.000962393 -0.006158356 0.000530781 0.000656328 0.003323856 0.003179496 0.001298686 0.001643016 0.000891309 0.000597996 -0.001454529 0.000296281 0.000079817 0.001603191 0.000485791 -0.001411170 0.001333158 0.001394624 -0.001171500 0.002022339 0.000474282 0.000447613 -0.000919250 -0.001327773 -0.000160004 0.001948192 -0.000925188 -0.000182340 -0.001331127 -0.000772660 0.001135804 0.000661801 0.001934594 0.000427103 -0.000791471 0.002219503 0.000192157 -0.001145846 0.001799147 0.000523070 0.000877780 -0.000753169 -0.002095383 0.000791198 -0.001933955 0.001008558 0.016571783 0.004296443 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1071.21882052009 -1071.21882248066 -0.000001960573 -1071.21882249385 -0.000000013186 -1071.21882249944 -0.000000005587 -1071.21882250043 -0.000000000992 -1071.21882250055 -0.000000000124 -1071.21882250056 -0.000000000013 -1071.21882250059 -0.000000000024 -1071.21882250053 0.000000000059 -1071.21882250 9 1.067530408626e+03 -4.653311806611e+03 1.447138507418e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774529535 LenY= 3774362630 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) PT36851.800S 2022-09-14T11:39:40.000 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 Cl O O N N C C C C C C C C C H H H H H H H H H H H H H 0.340035 -0.333348 -0.402801 0.160689 -0.268249 -0.267582 -0.454614 -0.512115 -0.328649 -0.849204 0.516339 -0.414910 1.466639 -1.136162 0.161911 0.157655 0.179297 0.178117 0.165666 0.157674 0.165371 0.161793 0.163849 0.402352 0.172653 0.211704 0.205889 -0.00000 -101.56427 -19.11261 -19.11173 -14.38050 -14.37708 -10.33031 -10.30359 -10.26194 -10.23679 -10.23467 -10.18500 -10.15504 -10.15362 -10.15289 -9.47860 -7.24340 -7.23335 -7.23300 -1.08874 -1.06126 -0.98832 -0.94330 -0.88488 -0.81120 -0.79111 -0.73354 -0.69134 -0.68924 -0.66163 -0.65129 -0.59374 -0.57858 -0.54011 -0.49936 -0.47802 -0.47455 -0.46080 -0.45091 -0.44760 -0.43395 -0.43196 -0.42777 -0.41907 -0.40902 -0.39294 -0.38426 -0.37685 -0.36436 -0.36040 -0.34460 -0.33912 -0.33810 -0.32709 -0.30355 -0.28424 -0.28035 -0.24138 -0.05290 -0.00835 -0.00168 0.00422 0.01695 0.03043 0.03333 0.03538 0.04309 0.04896 0.05353 0.05659 0.05786 0.06690 0.06959 0.07114 0.07663 0.08254 0.08577 0.09276 0.10037 0.10230 0.10646 0.11259 0.11741 0.12121 0.12938 0.13120 0.13824 0.14230 0.14489 0.15012 0.15278 0.15563 0.16163 0.16660 0.17525 0.17812 0.17978 0.18673 0.19369 0.19701 0.19834 0.20322 0.20874 0.21238 0.21628 0.22248 0.23089 0.23509 0.23629 0.24214 0.24557 0.24950 0.25065 0.25300 0.26137 0.26409 0.26876 0.26905 0.27535 0.28166 0.28848 0.29292 0.29904 0.30035 0.31294 0.31648 0.32555 0.32815 0.33771 0.34164 0.35004 0.35499 0.36047 0.36908 0.37601 0.38143 0.39169 0.39786 0.41095 0.41880 0.43149 0.43649 0.44767 0.45446 0.45919 0.46918 0.47762 0.48317 0.50030 0.50590 0.51839 0.53054 0.54198 0.55565 0.56158 0.56358 0.56746 0.57494 0.58768 0.60305 0.60623 0.62010 0.63421 0.64266 0.64908 0.65224 0.66269 0.66915 0.67807 0.68303 0.69818 0.70445 0.71437 0.71847 0.72274 0.73579 0.73975 0.74142 0.76115 0.76558 0.77137 0.77880 0.79708 0.80983 0.82871 0.83224 0.85291 0.85980 0.86608 0.87805 0.89600 0.90358 0.91377 0.92078 0.93019 0.94801 0.95814 0.97382 0.98525 0.99768 1.01712 1.03816 1.05035 1.08550 1.09878 1.10633 1.12411 1.14965 1.16653 1.18651 1.19469 1.19689 1.21185 1.22265 1.22808 1.25117 1.26004 1.27452 1.28372 1.30887 1.33218 1.34463 1.36193 1.36961 1.38881 1.43220 1.44533 1.45070 1.46824 1.47339 1.49029 1.50198 1.51919 1.52327 1.53106 1.54903 1.55050 1.55724 1.57371 1.57872 1.58926 1.59835 1.61177 1.62806 1.63954 1.64256 1.65398 1.67455 1.68682 1.70295 1.71342 1.73387 1.73855 1.74692 1.75586 1.76010 1.78454 1.79219 1.81050 1.82020 1.83074 1.84392 1.85238 1.86512 1.88086 1.90507 1.93034 1.95537 1.98956 2.00427 2.00874 2.03149 2.04064 2.08350 2.10744 2.13684 2.14575 2.15407 2.17859 2.20115 2.22197 2.23377 2.24601 2.26189 2.27281 2.28959 2.32283 2.37866 2.38990 2.39749 2.41413 2.42913 2.46241 2.46633 2.47445 2.48447 2.49556 2.51775 2.53078 2.53534 2.54200 2.54390 2.55181 2.56239 2.57649 2.58997 2.59394 2.61205 2.62058 2.63217 2.65651 2.66159 2.68666 2.69771 2.71521 2.73054 2.75707 2.76571 2.77285 2.79458 2.83846 2.84857 2.86733 2.88170 2.89662 2.92212 2.93359 2.94615 2.95741 2.98987 2.99992 3.00518 3.05420 3.06216 3.10359 3.18751 3.20019 3.22532 3.23232 3.28534 3.34166 3.35035 3.37051 3.40305 3.43268 3.47273 3.54476 3.58924 3.63811 3.67613 3.78051 3.78665 3.79488 3.81003 3.82393 3.83644 3.84670 3.86512 3.87876 3.90617 3.93107 3.97014 4.05239 4.09310 4.23922 4.30326 4.32965 4.71094 4.86117 4.86871 5.09468 5.10640 5.18399 5.26311 5.32397 5.76994 5.81108 9.80367 23.61358 23.74778 23.84310 23.88366 23.94928 23.98238 23.99597 24.00088 24.09767 25.84061 26.14079 26.66836 35.54501 35.63054 50.01756 50.03287 215.80012 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 Cl O O N N C C C C C C C C C H H H H H H H H H H H H H 0.364778 -0.336906 -0.406318 0.165918 -0.258124 -0.266350 -0.449877 -0.499509 -0.340388 -0.875899 0.497890 -0.480254 1.528557 -1.139174 0.162776 0.158844 0.179830 0.179010 0.166038 0.159498 0.166257 0.162163 0.164216 0.401855 0.174584 0.212723 0.207861 -0.00000 1.03456048e+00 1.78916803e+00 8.04251659e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6296 4.5476 2.0442 5.6369 -80.4176 -98.9116 -91.5696 18.4815 -1.4949 -0.2550 9.8820 -8.6120 -1.2700 18.4815 -1.4949 -0.2550 17.6292 27.5937 -0.7208 35.7665 9.7522 6.2992 3.3680 1.3222 10.6034 -2.4023 -2561.3774 -1192.3627 -321.3395 79.2005 -2.6506 84.3680 4.4998 3.0495 -0.0161 -632.8745 -506.8061 -260.0299 3.7922 -5.5348 0.1149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1071.2188225 1.312E-9 8.671E-6 5.5708304,-4.0664787,-1.5043517,14.3564923,1.7856761,-1.947513 C01[X(C9H13Cl1N2O2)] 0.98078 1.6285119 1.1420499 0.000012827 -0.000002364 0.000008163 0.000011573 -0.000001068 0.000003956 0.000001247 -0.000000128 -0.000006693 0.000034518 0.000003945 -0.000008336 -0.000009410 0.000009145 0.000000528 -0.000024055 -0.000011021 -0.000006239 0.000007688 0.000017024 -0.000008035 0.000011530 -0.000008517 -0.000013719 0.000018219 -0.000002401 0.000009596 -0.000015104 0.000001597 0.000007831 -0.000009256 -0.000005645 0.000003568 0.000014727 0.000000113 0.000005659 -0.000019101 0.000006641 0.000004664 -0.000012941 0.000000138 0.000002962 -0.000002307 0.000000045 0.000003915 -0.000000709 -0.000006517 -0.000001856 0.000002532 -0.000004143 0.000000949 -0.000005765 -0.000000320 -0.000008016 -0.000010112 0.000001896 -0.000001125 -0.000005693 -0.000002783 -0.000003272 0.000003237 -0.000005571 -0.000005827 0.000001322 -0.000005426 -0.000007097 0.000002258 -0.000003993 -0.000007623 -0.000001996 0.000001481 0.000001650 -0.000004222 0.000006713 0.000004472 0.000001400 0.000003573 0.000009024 -0.000002405 0.000007582 0.000010901 203.5614999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9062,-1.2564,-.4229;.0277,-1.795,-.9643;-1.5812,2.2805,.1761;-.8582,.0752,.0676;.6218,1.8647,.4077;-2.2629,-.5349,.1944;-2.1516,-1.9799,.7251;-3.088,.2362,1.2454;-2.9453,-.4935,-1.1755;.2177,-.7295,-.3948;-.6832,1.4497,.2083;1.7386,1.0858,.2609;1.5468,-.1987,-.1283;3.0673,1.7258,.499;-1.5109,-2.0202,1.6108;-3.1514,-2.3033,1.0209;-1.7735,-2.6808,-.0118;-3.4128,1.2135,.9036;-2.5256,.3563,2.1757;-3.9758,-.3595,1.4667;-2.3776,-1.0677,-1.9101;-3.947,-.9257,-1.0979;-3.0424,.5362,-1.5276;.7303,2.8628,.5458;2.9546,2.7557,.8391;3.6579,1.7209,-.4212;3.6264,1.1646,1.2515; Gaussian 16 GINC-BELVIS25 APULGAR Optimization terbacil CONF2 octanol EM64L-G16RevC.01 75 C1[X(C9H13ClN2O2)] 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 0 203.5614999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9062,-1.2564,-.4229;.0277,-1.795,-.9643;-1.5812,2.2805,.1761;-.8582,.0752,.0676;.6218,1.8647,.4077;-2.2629,-.5349,.1944;-2.1516,-1.9799,.7251;-3.088,.2362,1.2454;-2.9453,-.4935,-1.1755;.2177,-.7295,-.3948;-.6832,1.4497,.2083;1.7386,1.0858,.2609;1.5468,-.1987,-.1283;3.0673,1.7258,.499;-1.5109,-2.0202,1.6108;-3.1514,-2.3033,1.0209;-1.7735,-2.6808,-.0118;-3.4128,1.2135,.9036;-2.5256,.3563,2.1757;-3.9758,-.3595,1.4667;-2.3776,-1.0677,-1.9101;-3.947,-.9257,-1.0979;-3.0424,.5362,-1.5276;.7303,2.8628,.5458;2.9546,2.7557,.8391;3.6579,1.7209,-.4212;3.6264,1.1646,1.2515; Optimization terbacil CONF2 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/terbacil/octanol/CONF2/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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 14 14 14 13 10 11 6 10 11 11 12 24 7 8 9 15 16 17 18 19 20 21 22 23 13 13 14 25 26 27 1.7475 1.223 1.2238 1.5367 1.4209 1.3928 1.3838 1.3695 1.0134 1.5434 1.5427 1.531 1.0939 1.0917 1.085 1.0851 1.0938 1.0918 1.0917 1.0937 1.0925 1.4558 1.3558 1.4939 1.0905 1.0934 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 10 11 11 12 4 4 4 7 7 8 6 6 6 15 15 16 6 6 6 18 18 19 6 6 6 21 21 22 2 2 4 3 3 4 5 5 13 1 1 10 12 12 12 25 25 26 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 10 11 11 12 24 24 7 8 9 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 4 13 13 4 5 5 13 14 14 10 12 12 25 26 27 26 27 27 119.6192 119.8892 119.7771 125.6648 114.5823 119.1682 109.5187 110.2849 108.8369 105.7978 111.4175 110.9576 110.8039 107.7245 113.3526 107.8291 108.7856 108.1659 113.3088 111.063 107.4768 108.8395 108.1688 107.7946 110.8612 109.5155 110.6995 108.4289 108.9688 108.2989 121.8193 123.011 115.167 125.1093 119.4822 115.4068 117.0154 117.6854 125.2699 117.3016 120.7822 121.8158 111.2449 110.1443 110.1736 108.8139 108.857 107.5146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 11 11 11 6 6 11 11 6 6 10 10 12 12 24 24 11 11 24 24 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 2 2 4 4 5 5 14 14 5 5 5 13 13 13 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 7 8 9 7 8 9 2 13 2 13 3 5 3 5 3 4 3 4 13 14 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 12 1 12 1 10 1 10 25 26 27 25 26 27 38.8567 154.8944 -83.1678 -150.8476 -34.8099 87.128 16.0082 -163.4048 -154.2985 26.2885 -14.8195 164.7026 155.4608 -25.0171 -169.2082 11.2409 1.8973 -177.6536 0.7931 178.9278 -169.9409 8.1939 49.4644 167.1934 -73.1695 -69.3884 48.3407 167.9778 169.9299 -72.3411 47.296 73.3312 -49.538 -167.222 -168.3249 68.8059 -48.8781 -47.3444 -170.2137 72.1024 60.3824 179.9857 -60.6725 -60.483 59.1203 178.4621 -178.0891 -58.4859 60.856 -9.5498 166.8319 169.8553 -13.763 176.9346 0.6773 -1.0423 -177.2996 4.0643 -116.6773 124.8799 -177.971 61.2873 -57.1555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00057 0.00265 0.00322 0.00350 0.00579 0.00928 0.01006 0.01267 0.01580 0.01867 0.02400 0.04284 0.04369 0.04505 0.04560 0.04639 0.04669 0.04807 0.04942 0.05206 0.05391 0.05645 0.05745 0.05947 0.11902 0.12083 0.12105 0.12371 0.12529 0.12623 0.13614 0.14148 0.14552 0.14782 0.14917 0.15910 0.16052 0.16150 0.17034 0.17569 0.18703 0.19069 0.20318 0.21278 0.23879 0.25063 0.25397 0.25981 0.26298 0.28023 0.29460 0.31921 0.33247 0.33297 0.33408 0.33492 0.33566 0.33655 0.33700 0.34147 0.34302 0.34409 0.34538 0.34828 0.35266 0.35372 0.38774 0.43073 0.45624 0.45759 0.54524 0.64181 0.75878 0.78087 Angle between quadratic step and forces= 82.25 degrees. 1 2 0.00127650 0.00000075 0.00000058 0.00000001 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 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 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 3.30224 2.31113 2.31259 2.90389 2.68512 2.63195 2.61504 2.58792 1.91507 2.91669 2.91529 2.89315 2.06709 2.06296 2.05044 2.05053 2.06690 2.06326 2.06296 2.06678 2.06459 2.75098 2.56207 2.82304 2.06076 2.06622 2.06466 2.08775 2.09246 2.09051 2.19326 1.99984 2.07988 1.91146 1.92484 1.89956 1.84652 1.94460 1.93658 1.93389 1.88015 1.97838 1.88197 1.89867 1.88785 1.97761 1.93842 1.87582 1.89961 1.88790 1.88137 1.93489 1.91141 1.93207 1.89244 1.90186 1.89017 2.12615 2.14695 2.01004 2.18357 2.08536 2.01423 2.04230 2.05400 2.18637 2.04730 2.10805 2.12609 1.94159 1.92238 1.92289 1.89916 1.89991 1.87648 0.67818 2.70342 -1.45155 -2.63279 -0.60755 1.52067 0.27940 -2.85195 -2.69302 0.45882 -0.25865 2.87460 2.71330 -0.43663 -2.95324 0.19619 0.03311 -3.10064 0.01384 3.12288 -2.96603 0.14301 0.86332 2.91808 -1.27705 -1.21106 0.84370 2.93177 2.96584 -1.26259 0.82547 1.27987 -0.86460 -2.91857 -2.93782 1.20089 -0.85308 -0.82632 -2.97079 1.25842 1.05387 3.14134 -1.05894 -1.05563 1.03184 3.11475 -3.10824 -1.02077 1.06214 -0.16668 2.91177 2.96453 -0.24021 3.08809 0.01182 -0.01819 -3.09446 0.07094 -2.03640 2.17956 -3.10618 1.06967 -0.99755 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00001 0.00014 -0.00003 -0.00002 0.00001 -0.00001 -0.00000 -0.00006 -0.00004 -0.00004 0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00003 0.00004 -0.00022 0.00017 0.00008 0.00004 0.00002 -0.00005 -0.00023 0.00024 -0.00002 0.00001 0.00017 -0.00017 -0.00010 0.00007 0.00007 -0.00002 0.00003 -0.00006 -0.00003 0.00019 -0.00007 -0.00003 -0.00001 -0.00007 0.00014 -0.00002 -0.00005 -0.00000 -0.00001 -0.00006 0.00001 -0.00004 0.00003 0.00006 -0.00006 -0.00001 -0.00002 -0.00004 0.00007 0.00002 -0.00003 0.00002 -0.00002 0.00008 -0.00004 0.00003 -0.00003 -0.00002 0.00144 0.00145 0.00139 0.00166 0.00168 0.00161 -0.00014 -0.00013 -0.00037 -0.00037 0.00008 0.00015 0.00028 0.00035 -0.00007 -0.00013 0.00007 0.00001 -0.00006 0.00008 -0.00021 -0.00007 0.00122 0.00118 0.00120 0.00105 0.00101 0.00103 0.00115 0.00112 0.00113 0.00078 0.00069 0.00071 0.00064 0.00055 0.00057 0.00075 0.00066 0.00068 0.00033 0.00040 0.00028 0.00052 0.00059 0.00047 0.00052 0.00059 0.00047 0.00001 0.00019 0.00001 0.00019 0.00021 0.00002 0.00006 -0.00012 -0.00233 -0.00241 -0.00241 -0.00219 -0.00226 -0.00226 0.00006 0.00001 -0.00001 0.00014 -0.00003 -0.00002 0.00001 -0.00001 -0.00000 -0.00006 -0.00004 -0.00004 0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00003 0.00004 -0.00022 0.00017 0.00008 0.00004 0.00002 -0.00005 -0.00023 0.00024 -0.00002 0.00001 0.00017 -0.00017 -0.00010 0.00007 0.00007 -0.00002 0.00003 -0.00006 -0.00003 0.00019 -0.00007 -0.00003 -0.00001 -0.00007 0.00014 -0.00002 -0.00005 -0.00000 -0.00001 -0.00006 0.00001 -0.00004 0.00003 0.00006 -0.00006 -0.00001 -0.00002 -0.00004 0.00007 0.00002 -0.00003 0.00002 -0.00002 0.00008 -0.00004 0.00003 -0.00003 -0.00002 0.00144 0.00145 0.00139 0.00166 0.00168 0.00161 -0.00014 -0.00013 -0.00037 -0.00037 0.00008 0.00015 0.00028 0.00035 -0.00007 -0.00013 0.00007 0.00001 -0.00006 0.00008 -0.00021 -0.00007 0.00122 0.00118 0.00120 0.00105 0.00101 0.00103 0.00115 0.00112 0.00113 0.00078 0.00069 0.00071 0.00064 0.00055 0.00057 0.00075 0.00066 0.00068 0.00033 0.00040 0.00028 0.00052 0.00059 0.00047 0.00052 0.00059 0.00047 0.00001 0.00019 0.00001 0.00019 0.00021 0.00002 0.00006 -0.00012 -0.00233 -0.00241 -0.00241 -0.00219 -0.00226 -0.00226 3.30231 2.31114 2.31258 2.90403 2.68509 2.63192 2.61505 2.58791 1.91507 2.91663 2.91525 2.89311 2.06711 2.06297 2.05044 2.05055 2.06689 2.06328 2.06293 2.06679 2.06461 2.75095 2.56206 2.82301 2.06077 2.06619 2.06470 2.08753 2.09263 2.09058 2.19331 1.99986 2.07983 1.91123 1.92508 1.89954 1.84653 1.94477 1.93641 1.93379 1.88022 1.97844 1.88195 1.89870 1.88779 1.97758 1.93861 1.87576 1.89958 1.88789 1.88130 1.93504 1.91138 1.93202 1.89244 1.90185 1.89011 2.12615 2.14691 2.01008 2.18363 2.08530 2.01422 2.04228 2.05396 2.18644 2.04732 2.10801 2.12611 1.94157 1.92246 1.92286 1.89919 1.89988 1.87646 0.67961 2.70487 -1.45016 -2.63112 -0.60587 1.52228 0.27926 -2.85208 -2.69339 0.45845 -0.25857 2.87475 2.71358 -0.43629 -2.95331 0.19606 0.03319 -3.10063 0.01379 3.12296 -2.96624 0.14294 0.86454 2.91926 -1.27585 -1.21001 0.84471 2.93279 2.96699 -1.26148 0.82660 1.28065 -0.86391 -2.91787 -2.93718 1.20144 -0.85251 -0.82556 -2.97013 1.25910 1.05420 -3.14144 -1.05865 -1.05510 1.03244 3.11523 -3.10773 -1.02018 1.06260 -0.16666 2.91196 2.96454 -0.24002 3.08830 0.01184 -0.01813 -3.09458 0.06860 -2.03881 2.17716 -3.10837 1.06741 -0.99981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.005060 0.001276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.137857e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 625 408 57 57 1067.4531766225 27 27 27 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 -0.0299683226 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.978147 0.000000 5.745006 4.527558 0.000000 4.023043 2.312385 2.323351 0.000000 3.955963 3.953314 2.253766 2.347035 0.000000 5.255655 2.859614 2.896813 1.536672 3.758315 0.000000 5.236722 2.763650 4.333352 2.515646 4.751130 1.543448 0.000000 6.398585 4.326208 2.755551 2.526863 4.137162 1.542703 2.461428 0.000000 5.948906 3.252300 3.373861 2.494895 4.559809 1.530990 2.540062 2.532476 0.000000 2.739803 1.222995 3.552773 1.420905 2.745392 2.557071 2.903683 3.814522 3.266525 0.000000 4.539314 3.522572 1.223768 1.392766 1.383821 2.536574 3.766348 2.886354 3.287579 2.434010 0.000000 2.704964 3.567552 3.529184 2.793266 1.369467 4.317775 4.974708 4.998701 5.147482 2.457318 2.449539 0.000000 1.747473 2.356871 4.002871 2.428472 2.323865 3.838101 4.192752 4.853587 4.621980 1.455755 2.793430 1.355789 0.000000 3.125529 4.876097 4.692560 4.280250 2.451163 5.797812 6.404689 6.376804 6.624263 3.866187 3.771870 1.493891 2.531586 0.000000 4.922465 3.008211 4.534234 2.682935 4.592176 2.185871 1.093857 2.777062 3.485970 2.945583 3.833030 4.693489 3.961307 6.019001 0.000000 6.314760 3.782373 4.918396 3.438699 5.655546 2.144738 1.091671 2.550180 2.853423 3.978969 4.564788 5.998005 5.274790 7.428221 1.766212 0.000000 4.909011 2.221806 4.968643 2.905103 5.155127 2.210709 1.085048 3.437661 2.740798 2.814148 4.277689 5.157234 4.147195 6.566030 1.771518 1.762857 0.000000 6.913061 4.937342 2.241138 2.919019 4.116783 2.209549 3.438080 1.085094 2.730393 4.317638 2.826650 5.192910 5.258960 6.512912 3.817614 3.528441 4.323338 0.000000 6.233666 4.583389 2.931368 2.702518 3.912427 2.188397 2.775260 1.093758 3.482696 3.913120 2.908702 4.730973 4.711783 5.997282 2.645098 2.966287 3.817763 1.772071 0.000000 7.192927 4.898871 3.790735 3.444708 5.215989 2.140963 2.550214 1.091830 2.839223 4.603057 3.962079 6.016446 5.750593 7.408821 2.975674 2.157956 3.524906 1.763056 1.765872 0.000000 5.492428 2.684967 4.024607 2.743341 4.792470 2.173940 2.797840 3.487424 1.091669 3.024311 3.700850 5.127789 4.396717 6.576824 3.749075 3.273599 2.563381 3.767330 4.329459 3.802508 0.000000 6.894331 4.070814 4.183346 3.449703 5.561205 2.158430 2.767349 2.752993 1.093692 4.228202 4.242785 6.182108 5.625858 7.666867 3.803882 2.649506 2.997341 2.977887 3.792208 2.626556 1.772791 0.000000 6.310330 3.895803 2.842663 2.743672 4.351639 2.172561 3.492739 2.789553 1.092535 3.676115 3.068212 5.134087 4.853744 6.546061 4.327862 3.816995 3.775869 2.550857 3.743579 3.261836 1.777849 1.772041 0.000000 4.758162 4.946600 2.412191 3.243921 1.013413 4.541702 5.638185 4.687000 5.266669 3.748593 2.027005 2.062823 3.239336 2.599294 5.477290 6.479354 6.108341 4.473680 4.420424 5.777466 5.580284 6.239540 4.893429 0.000000 4.206173 5.703338 4.608483 4.724223 2.534157 6.202099 6.965070 6.559403 7.030283 4.599978 3.916247 2.145120 3.412652 1.090508 6.583734 7.931593 7.255019 6.551808 6.129934 7.624245 7.114014 8.058330 6.818468 2.246033 0.000000 3.070681 5.082809 5.302602 4.831439 3.150509 6.365809 6.982847 7.105547 7.005373 4.223748 4.394883 2.133604 2.868327 1.093394 6.696360 8.039945 7.003091 7.211617 6.844091 8.134251 6.813285 8.080653 6.893619 3.287768 1.775887 0.000000 3.030387 5.159409 5.433214 4.764477 3.198368 6.220080 6.599220 6.778240 7.199081 4.232821 4.443173 2.133352 2.843763 1.092573 6.055040 7.616955 6.748487 7.047930 6.273282 7.756453 7.143314 8.200293 7.251962 3.430550 1.775696 1.763026 0.000000 C9H13ClN2O2 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 0 203.5614999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8888,-1.4993,.0378;.01,-1.9835,-.5517;-1.364,2.3297,-.4697;-.7928,.1212,-.0293;.7902,1.8538,-.0088;-2.2414,-.3625,.1417;-2.258,-1.6505,.992;-3.0615,.6754,.9355;-2.8504,-.5987,-1.2429;.2457,-.8281,-.2272;-.5292,1.479,-.1925;1.8556,.9999,.0968;1.5938,-.3266,-.0029;3.2124,1.6009,.2687;-1.6665,-1.5222,1.9031;-3.2915,-1.8397,1.2883;-1.8939,-2.5225,.4588;-3.2997,1.5647,.3611;-2.539,.9743,1.8487;-3.9988,.1981,1.2284;-2.2885,-1.3579,-1.7904;-3.8825,-.9438,-1.1341;-2.8575,.3261,-1.8246;.9614,2.8491,-.0936;3.1554,2.6862,.3588;3.8462,1.3508,-.5864;3.6928,1.1971,1.1632; 0.9987204 0.4757072 0.3547522 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= 394 RedAO= T EigKep= 2.81D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1071.21882250056 -1071.21882250 1 1.067530408336e+03 -4.653311806681e+03 1.447138507778e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774529535 LenY= 3774362630 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8341 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3061849648. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 77815 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.29D-14 1.19D-09 XBig12= 1.80D+02 8.48D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.29D-14 1.19D-09 XBig12= 4.39D+01 1.20D+00. 81 vectors produced by pass 2 Test12= 2.29D-14 1.19D-09 XBig12= 3.30D-01 6.37D-02. 81 vectors produced by pass 3 Test12= 2.29D-14 1.19D-09 XBig12= 1.48D-03 3.82D-03. 81 vectors produced by pass 4 Test12= 2.29D-14 1.19D-09 XBig12= 4.66D-06 2.22D-04. 64 vectors produced by pass 5 Test12= 2.29D-14 1.19D-09 XBig12= 8.34D-09 9.28D-06. 26 vectors produced by pass 6 Test12= 2.29D-14 1.19D-09 XBig12= 1.20D-11 2.70D-07. 3 vectors produced by pass 7 Test12= 2.29D-14 1.19D-09 XBig12= 1.51D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 498 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.411 -6.132 219.125 5.647 2.935 133.078 216.892 -10.767 255.213 7.445 5.301 148.005 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20377.400S 2022-09-14T12:00:59.000 -101.56427 -19.11261 -19.11173 -14.38050 -14.37708 -10.33031 -10.30359 -10.26194 -10.23679 -10.23467 -10.18500 -10.15504 -10.15362 -10.15289 -9.47860 -7.24340 -7.23335 -7.23300 -1.08874 -1.06126 -0.98832 -0.94330 -0.88488 -0.81120 -0.79111 -0.73354 -0.69134 -0.68924 -0.66163 -0.65129 -0.59374 -0.57858 -0.54011 -0.49936 -0.47802 -0.47455 -0.46080 -0.45091 -0.44760 -0.43395 -0.43196 -0.42777 -0.41907 -0.40902 -0.39294 -0.38426 -0.37685 -0.36436 -0.36040 -0.34460 -0.33912 -0.33810 -0.32709 -0.30355 -0.28424 -0.28035 -0.24138 -0.05290 -0.00835 -0.00168 0.00422 0.01695 0.03043 0.03333 0.03538 0.04309 0.04896 0.05353 0.05659 0.05786 0.06690 0.06959 0.07114 0.07663 0.08254 0.08577 0.09276 0.10037 0.10230 0.10646 0.11259 0.11741 0.12121 0.12938 0.13120 0.13824 0.14230 0.14489 0.15012 0.15278 0.15563 0.16163 0.16660 0.17525 0.17812 0.17978 0.18673 0.19369 0.19701 0.19834 0.20322 0.20874 0.21238 0.21628 0.22248 0.23089 0.23509 0.23629 0.24214 0.24557 0.24950 0.25065 0.25300 0.26137 0.26409 0.26876 0.26905 0.27535 0.28166 0.28848 0.29292 0.29904 0.30035 0.31294 0.31648 0.32555 0.32815 0.33771 0.34164 0.35004 0.35499 0.36047 0.36908 0.37601 0.38143 0.39169 0.39786 0.41095 0.41880 0.43149 0.43649 0.44767 0.45446 0.45919 0.46918 0.47762 0.48317 0.50030 0.50590 0.51839 0.53054 0.54198 0.55565 0.56158 0.56358 0.56746 0.57494 0.58768 0.60305 0.60623 0.62010 0.63421 0.64266 0.64908 0.65224 0.66269 0.66915 0.67807 0.68303 0.69818 0.70445 0.71437 0.71847 0.72274 0.73579 0.73975 0.74142 0.76115 0.76558 0.77137 0.77880 0.79708 0.80983 0.82871 0.83224 0.85291 0.85980 0.86608 0.87805 0.89600 0.90358 0.91377 0.92078 0.93019 0.94801 0.95814 0.97382 0.98525 0.99768 1.01712 1.03816 1.05035 1.08550 1.09878 1.10633 1.12411 1.14965 1.16653 1.18651 1.19469 1.19689 1.21185 1.22265 1.22808 1.25117 1.26004 1.27452 1.28372 1.30887 1.33218 1.34463 1.36193 1.36961 1.38881 1.43220 1.44533 1.45070 1.46824 1.47339 1.49029 1.50198 1.51919 1.52327 1.53106 1.54903 1.55050 1.55724 1.57371 1.57872 1.58926 1.59835 1.61177 1.62806 1.63954 1.64256 1.65398 1.67455 1.68682 1.70295 1.71342 1.73387 1.73855 1.74692 1.75586 1.76010 1.78454 1.79219 1.81050 1.82020 1.83074 1.84392 1.85238 1.86512 1.88086 1.90507 1.93034 1.95537 1.98956 2.00427 2.00874 2.03149 2.04064 2.08350 2.10744 2.13684 2.14575 2.15407 2.17859 2.20115 2.22197 2.23377 2.24601 2.26189 2.27281 2.28959 2.32283 2.37866 2.38990 2.39749 2.41413 2.42913 2.46241 2.46633 2.47445 2.48447 2.49556 2.51775 2.53078 2.53534 2.54200 2.54390 2.55181 2.56239 2.57649 2.58997 2.59394 2.61205 2.62058 2.63217 2.65651 2.66159 2.68666 2.69771 2.71521 2.73054 2.75707 2.76571 2.77285 2.79458 2.83846 2.84857 2.86733 2.88170 2.89662 2.92212 2.93359 2.94615 2.95741 2.98987 2.99992 3.00518 3.05420 3.06216 3.10359 3.18751 3.20019 3.22532 3.23232 3.28534 3.34166 3.35035 3.37051 3.40305 3.43268 3.47273 3.54476 3.58924 3.63811 3.67613 3.78051 3.78665 3.79488 3.81003 3.82393 3.83644 3.84670 3.86512 3.87876 3.90617 3.93107 3.97014 4.05239 4.09310 4.23922 4.30326 4.32965 4.71094 4.86117 4.86871 5.09468 5.10640 5.18399 5.26311 5.32397 5.76994 5.81108 9.80367 23.61358 23.74778 23.84310 23.88366 23.94928 23.98238 23.99597 24.00088 24.09767 25.84061 26.14079 26.66836 35.54501 35.63054 50.01756 50.03287 215.80012 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 Cl O O N N C C C C C C C C C H H H H H H H H H H H H H 0.364778 -0.336906 -0.406318 0.165918 -0.258125 -0.266350 -0.449877 -0.499509 -0.340388 -0.875899 0.497890 -0.480254 1.528557 -1.139174 0.162776 0.158844 0.179830 0.179010 0.166038 0.159498 0.166257 0.162163 0.164216 0.401855 0.174584 0.212723 0.207861 -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 Cl O O N N C C C C C C C C C 0.364778 -0.336906 -0.406318 0.165918 0.143731 -0.266350 0.051572 0.005038 0.152248 -0.875899 0.497890 -0.480254 1.528557 -0.544006 -0.00000 1.03456041e+00 1.78916772e+00 8.04251634e-01 2.13411232e+02 -6.13213497e+00 2.19124659e+02 5.64732914e+00 2.93462440e+00 1.33078337e+02 -14.7388 -5.3067 -0.0012 -0.0011 0.0016 11.4569 20.4244 65.8685 77.2431 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4407 65.6406 77.0968 93.6773 162.6874 173.4192 193.7157 223.2887 256.8441 264.8316 271.6997 278.6284 299.7610 311.9456 340.9118 397.3182 423.7892 433.7856 446.4720 481.1386 534.9454 562.9592 586.4289 605.2832 648.7604 680.6915 742.1900 764.3980 783.8556 831.9518 931.4806 941.7393 977.7830 1022.3214 1045.0030 1051.4580 1055.4124 1062.5221 1115.1313 1137.3492 1159.1802 1197.0417 1250.3865 1267.0206 1308.2965 1392.5821 1401.4978 1404.0630 1413.4701 1428.1101 1460.5976 1470.5929 1481.7748 1482.7316 1485.8956 1486.5666 1496.2830 1511.4073 1519.4871 1640.6620 1666.6560 1718.4457 3033.7142 3038.5187 3044.7317 3046.1924 3096.5578 3100.4997 3104.4758 3108.2858 3115.1618 3133.6108 3167.2057 3167.4181 3580.4936 2.9758 4.2464 2.9286 1.3908 1.6387 4.3994 3.3083 3.4419 1.6600 4.4994 1.1125 2.9052 2.4634 3.0020 3.9826 5.7815 4.6929 2.7072 3.0389 3.7517 2.7171 1.6254 2.2545 4.8944 5.9644 4.7122 8.8075 9.1330 11.4509 3.0282 1.7948 1.6796 1.1983 1.8438 2.6488 1.5001 1.4279 1.9781 5.2730 3.1271 8.1044 2.0556 2.7924 3.3900 2.5539 3.8051 1.2368 1.2369 1.1973 1.2116 1.0404 1.0477 1.0456 1.1873 1.0479 1.0563 1.0580 1.1032 2.2850 10.3553 6.1001 8.9439 1.0354 1.0423 1.0368 1.0438 1.1020 1.1021 1.1008 1.0994 1.1031 1.1033 1.0966 1.0963 1.0792 0.0005 0.0108 0.0103 0.0072 0.0256 0.0780 0.0731 0.1011 0.0645 0.1859 0.0484 0.1329 0.1304 0.1721 0.2727 0.5377 0.4966 0.3001 0.3569 0.5117 0.4581 0.3035 0.4568 1.0565 1.4791 1.2864 2.8585 3.1442 4.1453 1.2349 0.9175 0.8776 0.6750 1.1354 1.7042 0.9771 0.9371 1.3158 3.8633 2.3833 6.4161 1.7354 2.5722 3.2064 2.5756 4.3477 1.4313 1.4367 1.4093 1.4559 1.3077 1.3350 1.3527 1.5379 1.3631 1.3754 1.3956 1.4848 3.1083 16.4230 9.9834 15.5614 5.6146 5.6696 5.6630 5.7067 6.2260 6.2421 6.2506 6.2584 6.3068 6.3830 6.4810 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214.4942667|-6.0835678|212.3785795|-1.1894484|22.2211281|138.7413821 0.000012826 -0.000002359 0.000008165 0.000011572 -0.000001065 0.000003957 0.000001255 -0.000000129 -0.000006692 0.000034520 0.000003943 -0.000008338 -0.000009423 0.000009158 0.000000534 -0.000024036 -0.000011020 -0.000006240 0.000007686 0.000017025 -0.000008034 0.000011530 -0.000008517 -0.000013722 0.000018216 -0.000002402 0.000009597 -0.000015077 0.000001598 0.000007837 -0.000009282 -0.000005657 0.000003565 0.000014753 0.000000064 0.000005639 -0.000019141 0.000006676 0.000004674 -0.000012938 0.000000133 0.000002960 -0.000002309 0.000000045 0.000003912 -0.000000709 -0.000006517 -0.000001856 0.000002531 -0.000004143 0.000000949 -0.000005765 -0.000000319 -0.000008016 -0.000010112 0.000001896 -0.000001124 -0.000005695 -0.000002784 -0.000003271 0.000003236 -0.000005570 -0.000005826 0.000001321 -0.000005426 -0.000007098 0.000002258 -0.000003993 -0.000007623 -0.000001994 0.000001490 0.000001651 -0.000004222 0.000006717 0.000004473 0.000001401 0.000003573 0.000009024 -0.000002404 0.000007582 0.000010902 203.5614999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9062,-1.2564,-.4229;.0277,-1.795,-.9643;-1.5812,2.2805,.1761;-.8582,.0752,.0676;.6218,1.8647,.4077;-2.2629,-.5349,.1944;-2.1516,-1.9799,.7251;-3.088,.2362,1.2454;-2.9453,-.4935,-1.1755;.2177,-.7295,-.3948;-.6832,1.4497,.2083;1.7386,1.0858,.2609;1.5468,-.1987,-.1283;3.0673,1.7258,.499;-1.5109,-2.0202,1.6108;-3.1514,-2.3033,1.0209;-1.7735,-2.6808,-.0118;-3.4128,1.2135,.9036;-2.5256,.3563,2.1757;-3.9758,-.3595,1.4667;-2.3776,-1.0677,-1.9101;-3.947,-.9257,-1.0979;-3.0424,.5362,-1.5276;.7303,2.8628,.5458;2.9546,2.7557,.8391;3.6579,1.7209,-.4212;3.6264,1.1646,1.2515; Gaussian 16 14-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H13ClN2O2)] 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 0 203.5614999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9062,-1.2564,-.4229;.0277,-1.795,-.9643;-1.5812,2.2805,.1761;-.8582,.0752,.0676;.6218,1.8647,.4077;-2.2629,-.5349,.1944;-2.1516,-1.9799,.7251;-3.088,.2362,1.2454;-2.9453,-.4935,-1.1755;.2177,-.7295,-.3948;-.6832,1.4497,.2083;1.7386,1.0858,.2609;1.5468,-.1987,-.1283;3.0673,1.7258,.499;-1.5109,-2.0202,1.6108;-3.1514,-2.3033,1.0209;-1.7735,-2.6808,-.0118;-3.4128,1.2135,.9036;-2.5256,.3563,2.1757;-3.9758,-.3595,1.4667;-2.3776,-1.0677,-1.9101;-3.947,-.9257,-1.0979;-3.0424,.5362,-1.5276;.7303,2.8628,.5458;2.9546,2.7557,.8391;3.6579,1.7209,-.4212;3.6264,1.1646,1.2515; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/te #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 terbacil CONF2 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 625 408 57 57 1067.4531766225 27 27 27 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 -0.0299683226 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.978147 0.000000 5.745006 4.527558 0.000000 4.023043 2.312385 2.323351 0.000000 3.955963 3.953314 2.253766 2.347035 0.000000 5.255655 2.859614 2.896813 1.536672 3.758315 0.000000 5.236722 2.763650 4.333352 2.515646 4.751130 1.543448 0.000000 6.398585 4.326208 2.755551 2.526863 4.137162 1.542703 2.461428 0.000000 5.948906 3.252300 3.373861 2.494895 4.559809 1.530990 2.540062 2.532476 0.000000 2.739803 1.222995 3.552773 1.420905 2.745392 2.557071 2.903683 3.814522 3.266525 0.000000 4.539314 3.522572 1.223768 1.392766 1.383821 2.536574 3.766348 2.886354 3.287579 2.434010 0.000000 2.704964 3.567552 3.529184 2.793266 1.369467 4.317775 4.974708 4.998701 5.147482 2.457318 2.449539 0.000000 1.747473 2.356871 4.002871 2.428472 2.323865 3.838101 4.192752 4.853587 4.621980 1.455755 2.793430 1.355789 0.000000 3.125529 4.876097 4.692560 4.280250 2.451163 5.797812 6.404689 6.376804 6.624263 3.866187 3.771870 1.493891 2.531586 0.000000 4.922465 3.008211 4.534234 2.682935 4.592176 2.185871 1.093857 2.777062 3.485970 2.945583 3.833030 4.693489 3.961307 6.019001 0.000000 6.314760 3.782373 4.918396 3.438699 5.655546 2.144738 1.091671 2.550180 2.853423 3.978969 4.564788 5.998005 5.274790 7.428221 1.766212 0.000000 4.909011 2.221806 4.968643 2.905103 5.155127 2.210709 1.085048 3.437661 2.740798 2.814148 4.277689 5.157234 4.147195 6.566030 1.771518 1.762857 0.000000 6.913061 4.937342 2.241138 2.919019 4.116783 2.209549 3.438080 1.085094 2.730393 4.317638 2.826650 5.192910 5.258960 6.512912 3.817614 3.528441 4.323338 0.000000 6.233666 4.583389 2.931368 2.702518 3.912427 2.188397 2.775260 1.093758 3.482696 3.913120 2.908702 4.730973 4.711783 5.997282 2.645098 2.966287 3.817763 1.772071 0.000000 7.192927 4.898871 3.790735 3.444708 5.215989 2.140963 2.550214 1.091830 2.839223 4.603057 3.962079 6.016446 5.750593 7.408821 2.975674 2.157956 3.524906 1.763056 1.765872 0.000000 5.492428 2.684967 4.024607 2.743341 4.792470 2.173940 2.797840 3.487424 1.091669 3.024311 3.700850 5.127789 4.396717 6.576824 3.749075 3.273599 2.563381 3.767330 4.329459 3.802508 0.000000 6.894331 4.070814 4.183346 3.449703 5.561205 2.158430 2.767349 2.752993 1.093692 4.228202 4.242785 6.182108 5.625858 7.666867 3.803882 2.649506 2.997341 2.977887 3.792208 2.626556 1.772791 0.000000 6.310330 3.895803 2.842663 2.743672 4.351639 2.172561 3.492739 2.789553 1.092535 3.676115 3.068212 5.134087 4.853744 6.546061 4.327862 3.816995 3.775869 2.550857 3.743579 3.261836 1.777849 1.772041 0.000000 4.758162 4.946600 2.412191 3.243921 1.013413 4.541702 5.638185 4.687000 5.266669 3.748593 2.027005 2.062823 3.239336 2.599294 5.477290 6.479354 6.108341 4.473680 4.420424 5.777466 5.580284 6.239540 4.893429 0.000000 4.206173 5.703338 4.608483 4.724223 2.534157 6.202099 6.965070 6.559403 7.030283 4.599978 3.916247 2.145120 3.412652 1.090508 6.583734 7.931593 7.255019 6.551808 6.129934 7.624245 7.114014 8.058330 6.818468 2.246033 0.000000 3.070681 5.082809 5.302602 4.831439 3.150509 6.365809 6.982847 7.105547 7.005373 4.223748 4.394883 2.133604 2.868327 1.093394 6.696360 8.039945 7.003091 7.211617 6.844091 8.134251 6.813285 8.080653 6.893619 3.287768 1.775887 0.000000 3.030387 5.159409 5.433214 4.764477 3.198368 6.220080 6.599220 6.778240 7.199081 4.232821 4.443173 2.133352 2.843763 1.092573 6.055040 7.616955 6.748487 7.047930 6.273282 7.756453 7.143314 8.200293 7.251962 3.430550 1.775696 1.763026 0.000000 C9H13ClN2O2 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 0 203.5614999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8888,-1.4993,.0378;.01,-1.9835,-.5517;-1.364,2.3297,-.4697;-.7928,.1212,-.0293;.7902,1.8538,-.0088;-2.2414,-.3625,.1417;-2.258,-1.6505,.992;-3.0615,.6754,.9355;-2.8504,-.5987,-1.2429;.2457,-.8281,-.2272;-.5292,1.479,-.1925;1.8556,.9999,.0968;1.5938,-.3266,-.0029;3.2124,1.6009,.2687;-1.6665,-1.5222,1.9031;-3.2915,-1.8397,1.2883;-1.8939,-2.5225,.4588;-3.2997,1.5647,.3611;-2.539,.9743,1.8487;-3.9988,.1981,1.2284;-2.2885,-1.3579,-1.7904;-3.8825,-.9438,-1.1341;-2.8575,.3261,-1.8246;.9614,2.8491,-.0936;3.1554,2.6862,.3588;3.8462,1.3508,-.5864;3.6928,1.1971,1.1632; 0.9987204 0.4757072 0.3547522 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= 394 RedAO= T EigKep= 2.81D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1071.21882250052 -1071.21882250 1 1.067530408356e+03 -4.653311805414e+03 1.447138506491e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774529535 LenY= 3774362630 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. PT329.100S 2022-09-14T12:01:21.000 -101.56427 -19.11261 -19.11173 -14.38050 -14.37708 -10.33031 -10.30359 -10.26194 -10.23679 -10.23467 -10.18500 -10.15504 -10.15362 -10.15289 -9.47860 -7.24340 -7.23335 -7.23300 -1.08874 -1.06126 -0.98832 -0.94330 -0.88488 -0.81120 -0.79111 -0.73354 -0.69134 -0.68924 -0.66163 -0.65129 -0.59374 -0.57858 -0.54011 -0.49936 -0.47802 -0.47455 -0.46080 -0.45091 -0.44760 -0.43395 -0.43196 -0.42777 -0.41907 -0.40902 -0.39294 -0.38426 -0.37685 -0.36436 -0.36040 -0.34460 -0.33912 -0.33810 -0.32709 -0.30355 -0.28424 -0.28035 -0.24138 -0.05290 -0.00835 -0.00168 0.00422 0.01695 0.03043 0.03333 0.03538 0.04309 0.04896 0.05353 0.05659 0.05786 0.06690 0.06959 0.07114 0.07663 0.08254 0.08577 0.09276 0.10037 0.10230 0.10646 0.11259 0.11741 0.12121 0.12938 0.13120 0.13824 0.14230 0.14489 0.15012 0.15278 0.15563 0.16163 0.16660 0.17525 0.17812 0.17978 0.18673 0.19369 0.19701 0.19834 0.20322 0.20874 0.21238 0.21628 0.22248 0.23089 0.23509 0.23629 0.24214 0.24557 0.24950 0.25065 0.25300 0.26137 0.26409 0.26876 0.26905 0.27535 0.28166 0.28848 0.29292 0.29904 0.30035 0.31294 0.31648 0.32555 0.32815 0.33771 0.34164 0.35004 0.35499 0.36047 0.36908 0.37601 0.38143 0.39169 0.39786 0.41095 0.41880 0.43149 0.43649 0.44767 0.45446 0.45919 0.46918 0.47762 0.48317 0.50030 0.50590 0.51839 0.53054 0.54198 0.55565 0.56158 0.56358 0.56746 0.57494 0.58768 0.60305 0.60623 0.62010 0.63421 0.64266 0.64908 0.65224 0.66269 0.66915 0.67807 0.68303 0.69818 0.70445 0.71437 0.71847 0.72274 0.73579 0.73975 0.74142 0.76115 0.76558 0.77137 0.77880 0.79708 0.80983 0.82871 0.83224 0.85291 0.85980 0.86608 0.87805 0.89600 0.90358 0.91377 0.92078 0.93019 0.94801 0.95814 0.97382 0.98525 0.99768 1.01712 1.03816 1.05035 1.08550 1.09878 1.10633 1.12411 1.14965 1.16653 1.18651 1.19469 1.19689 1.21185 1.22265 1.22808 1.25117 1.26004 1.27452 1.28372 1.30887 1.33218 1.34463 1.36193 1.36961 1.38881 1.43220 1.44533 1.45070 1.46824 1.47339 1.49029 1.50198 1.51919 1.52327 1.53106 1.54903 1.55050 1.55724 1.57371 1.57872 1.58926 1.59835 1.61177 1.62806 1.63954 1.64256 1.65398 1.67455 1.68682 1.70295 1.71342 1.73387 1.73855 1.74692 1.75586 1.76010 1.78454 1.79219 1.81050 1.82020 1.83074 1.84392 1.85238 1.86512 1.88086 1.90507 1.93034 1.95537 1.98956 2.00427 2.00874 2.03149 2.04064 2.08350 2.10744 2.13684 2.14575 2.15407 2.17859 2.20115 2.22197 2.23377 2.24601 2.26189 2.27281 2.28959 2.32283 2.37866 2.38990 2.39749 2.41413 2.42913 2.46241 2.46633 2.47445 2.48447 2.49556 2.51775 2.53078 2.53534 2.54200 2.54390 2.55181 2.56239 2.57649 2.58997 2.59394 2.61205 2.62058 2.63217 2.65651 2.66159 2.68666 2.69771 2.71521 2.73054 2.75707 2.76571 2.77285 2.79458 2.83846 2.84857 2.86733 2.88170 2.89662 2.92212 2.93359 2.94615 2.95741 2.98987 2.99992 3.00518 3.05420 3.06216 3.10359 3.18751 3.20019 3.22532 3.23232 3.28534 3.34166 3.35035 3.37051 3.40305 3.43268 3.47273 3.54476 3.58924 3.63811 3.67613 3.78051 3.78665 3.79488 3.81003 3.82393 3.83644 3.84670 3.86512 3.87876 3.90617 3.93107 3.97014 4.05239 4.09310 4.23922 4.30326 4.32965 4.71094 4.86117 4.86871 5.09468 5.10640 5.18399 5.26311 5.32397 5.76994 5.81108 9.80367 23.61358 23.74778 23.84310 23.88366 23.94928 23.98238 23.99597 24.00088 24.09767 25.84061 26.14079 26.66836 35.54501 35.63054 50.01756 50.03287 215.80012 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 Cl O O N N C C C C C C C C C H H H H H H H H H H H H H 0.364779 -0.336906 -0.406318 0.165918 -0.258124 -0.266350 -0.449877 -0.499509 -0.340388 -0.875899 0.497890 -0.480254 1.528557 -1.139174 0.162776 0.158844 0.179830 0.179010 0.166038 0.159498 0.166257 0.162163 0.164216 0.401855 0.174584 0.212723 0.207861 -0.00000 2.6296 4.5476 2.0442 5.6369 -80.4176 -98.9116 -91.5696 18.4815 -1.4949 -0.2550 9.8820 -8.6120 -1.2700 18.4815 -1.4949 -0.2550 17.6292 27.5937 -0.7208 35.7665 9.7522 6.2992 3.3680 1.3222 10.6034 -2.4023 -2561.3774 -1192.3627 -321.3395 79.2005 -2.6506 84.3680 4.4998 3.0495 -0.0161 -632.8745 -506.8061 -260.0299 3.7922 -5.5348 0.1149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-09-14T00:00:00.000 0 Wavefunction terbacil CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.2188225 RMSD=4.654e-09 Dipole=0.9807801,1.6285121,1.1420499 Quadrupole=5.5708304,-4.066478,-1.5043524,14.3564928,1.785676,-1.9475124 PG=C01 [X(C9H13Cl1N2O2)] 0 2.9062440805 -1.2563579731 -0.4228944357 0 0.0276874059 -1.7949937 -0.9643201018 0 -1.5811618118 2.2805106885 0.1761397371 0 -0.8582463242 0.0751619864 0.0675537011 0 0.6217745032 1.8646883389 0.407714299 0 -2.2629292581 -0.5348734999 0.1943705034 0 -2.1515961083 -1.9799041519 0.7251451783 0 -3.0880029315 0.2362004424 1.2453848411 0 -2.945345661 -0.4934815004 -1.1754923863 0 0.2177184281 -0.7295170223 -0.3947903448 0 -0.6832121226 1.449693716 0.2083426764 0 1.738580782 1.085827163 0.2608895664 0 1.5467771428 -0.1986596845 -0.1283016334 0 3.0672955144 1.7257755403 0.4989927528 0 -1.5109080265 -2.0201906691 1.6108195674 0 -3.1514440038 -2.3032876842 1.0209025248 0 -1.7735212329 -2.6808499685 -0.0117826962 0 -3.4128182398 1.2135041669 0.9036213916 0 -2.5255989949 0.356318762 2.1757498463 0 -3.9758452541 -0.3594819378 1.4667230249 0 -2.377625759 -1.0677058879 -1.910136804 0 -3.9469924102 -0.9257393206 -1.0979045482 0 -3.0424224655 0.5361870391 -1.5276167544 0 0.7303329821 2.8627647987 0.5457864783 0 2.9545608858 2.7557454275 0.8390805287 0 3.6578896132 1.7209068148 -0.4211628779 0 3.6263508515 1.1646121257 1.2515002934 Gaussian 16 14-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H13ClN2O2)] 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 0 203.5614999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9062,-1.2564,-.4229;.0277,-1.795,-.9643;-1.5812,2.2805,.1761;-.8582,.0752,.0676;.6218,1.8647,.4077;-2.2629,-.5349,.1944;-2.1516,-1.9799,.7251;-3.088,.2362,1.2454;-2.9453,-.4935,-1.1755;.2177,-.7295,-.3948;-.6832,1.4497,.2083;1.7386,1.0858,.2609;1.5468,-.1987,-.1283;3.0673,1.7258,.499;-1.5109,-2.0202,1.6108;-3.1514,-2.3033,1.0209;-1.7735,-2.6808,-.0118;-3.4128,1.2135,.9036;-2.5256,.3563,2.1757;-3.9758,-.3595,1.4667;-2.3776,-1.0677,-1.9101;-3.947,-.9257,-1.0979;-3.0424,.5362,-1.5276;.7303,2.8628,.5458;2.9546,2.7557,.8391;3.6579,1.7209,-.4212;3.6264,1.1646,1.2515; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/te #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 terbacil CONF2 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 625 408 57 57 1067.4531766225 27 27 27 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 -0.0299683226 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.978147 0.000000 5.745006 4.527558 0.000000 4.023043 2.312385 2.323351 0.000000 3.955963 3.953314 2.253766 2.347035 0.000000 5.255655 2.859614 2.896813 1.536672 3.758315 0.000000 5.236722 2.763650 4.333352 2.515646 4.751130 1.543448 0.000000 6.398585 4.326208 2.755551 2.526863 4.137162 1.542703 2.461428 0.000000 5.948906 3.252300 3.373861 2.494895 4.559809 1.530990 2.540062 2.532476 0.000000 2.739803 1.222995 3.552773 1.420905 2.745392 2.557071 2.903683 3.814522 3.266525 0.000000 4.539314 3.522572 1.223768 1.392766 1.383821 2.536574 3.766348 2.886354 3.287579 2.434010 0.000000 2.704964 3.567552 3.529184 2.793266 1.369467 4.317775 4.974708 4.998701 5.147482 2.457318 2.449539 0.000000 1.747473 2.356871 4.002871 2.428472 2.323865 3.838101 4.192752 4.853587 4.621980 1.455755 2.793430 1.355789 0.000000 3.125529 4.876097 4.692560 4.280250 2.451163 5.797812 6.404689 6.376804 6.624263 3.866187 3.771870 1.493891 2.531586 0.000000 4.922465 3.008211 4.534234 2.682935 4.592176 2.185871 1.093857 2.777062 3.485970 2.945583 3.833030 4.693489 3.961307 6.019001 0.000000 6.314760 3.782373 4.918396 3.438699 5.655546 2.144738 1.091671 2.550180 2.853423 3.978969 4.564788 5.998005 5.274790 7.428221 1.766212 0.000000 4.909011 2.221806 4.968643 2.905103 5.155127 2.210709 1.085048 3.437661 2.740798 2.814148 4.277689 5.157234 4.147195 6.566030 1.771518 1.762857 0.000000 6.913061 4.937342 2.241138 2.919019 4.116783 2.209549 3.438080 1.085094 2.730393 4.317638 2.826650 5.192910 5.258960 6.512912 3.817614 3.528441 4.323338 0.000000 6.233666 4.583389 2.931368 2.702518 3.912427 2.188397 2.775260 1.093758 3.482696 3.913120 2.908702 4.730973 4.711783 5.997282 2.645098 2.966287 3.817763 1.772071 0.000000 7.192927 4.898871 3.790735 3.444708 5.215989 2.140963 2.550214 1.091830 2.839223 4.603057 3.962079 6.016446 5.750593 7.408821 2.975674 2.157956 3.524906 1.763056 1.765872 0.000000 5.492428 2.684967 4.024607 2.743341 4.792470 2.173940 2.797840 3.487424 1.091669 3.024311 3.700850 5.127789 4.396717 6.576824 3.749075 3.273599 2.563381 3.767330 4.329459 3.802508 0.000000 6.894331 4.070814 4.183346 3.449703 5.561205 2.158430 2.767349 2.752993 1.093692 4.228202 4.242785 6.182108 5.625858 7.666867 3.803882 2.649506 2.997341 2.977887 3.792208 2.626556 1.772791 0.000000 6.310330 3.895803 2.842663 2.743672 4.351639 2.172561 3.492739 2.789553 1.092535 3.676115 3.068212 5.134087 4.853744 6.546061 4.327862 3.816995 3.775869 2.550857 3.743579 3.261836 1.777849 1.772041 0.000000 4.758162 4.946600 2.412191 3.243921 1.013413 4.541702 5.638185 4.687000 5.266669 3.748593 2.027005 2.062823 3.239336 2.599294 5.477290 6.479354 6.108341 4.473680 4.420424 5.777466 5.580284 6.239540 4.893429 0.000000 4.206173 5.703338 4.608483 4.724223 2.534157 6.202099 6.965070 6.559403 7.030283 4.599978 3.916247 2.145120 3.412652 1.090508 6.583734 7.931593 7.255019 6.551808 6.129934 7.624245 7.114014 8.058330 6.818468 2.246033 0.000000 3.070681 5.082809 5.302602 4.831439 3.150509 6.365809 6.982847 7.105547 7.005373 4.223748 4.394883 2.133604 2.868327 1.093394 6.696360 8.039945 7.003091 7.211617 6.844091 8.134251 6.813285 8.080653 6.893619 3.287768 1.775887 0.000000 3.030387 5.159409 5.433214 4.764477 3.198368 6.220080 6.599220 6.778240 7.199081 4.232821 4.443173 2.133352 2.843763 1.092573 6.055040 7.616955 6.748487 7.047930 6.273282 7.756453 7.143314 8.200293 7.251962 3.430550 1.775696 1.763026 0.000000 C9H13ClN2O2 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 0 203.5614999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8888,-1.4993,.0378;.01,-1.9835,-.5517;-1.364,2.3297,-.4697;-.7928,.1212,-.0293;.7902,1.8538,-.0088;-2.2414,-.3625,.1417;-2.258,-1.6505,.992;-3.0615,.6754,.9355;-2.8504,-.5987,-1.2429;.2457,-.8281,-.2272;-.5292,1.479,-.1925;1.8556,.9999,.0968;1.5938,-.3266,-.0029;3.2124,1.6009,.2687;-1.6665,-1.5222,1.9031;-3.2915,-1.8397,1.2883;-1.8939,-2.5225,.4588;-3.2997,1.5647,.3611;-2.539,.9743,1.8487;-3.9988,.1981,1.2284;-2.2885,-1.3579,-1.7904;-3.8825,-.9438,-1.1341;-2.8575,.3261,-1.8246;.9614,2.8491,-.0936;3.1554,2.6862,.3588;3.8462,1.3508,-.5864;3.6928,1.1971,1.1632; 0.9987204 0.4757072 0.3547522 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= 394 RedAO= T EigKep= 2.81D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1071.21882250052 -1071.21882250 1 1.067530408356e+03 -4.653311805414e+03 1.447138506491e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774529535 LenY= 3774362630 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 4.5374 273.25 0.1593 0.000 57 58 0.68969 -1071.05207529 2 Singlet-A 4.8912 253.48 0.0021 0.000 54 58 0.12561 56 58 0.67377 3 Singlet-A 5.5208 224.58 0.0125 0.000 55 58 0.28624 57 59 0.47832 57 60 0.26722 57 61 -0.29900 4 Singlet-A 5.5620 222.91 0.0825 0.000 54 58 0.17665 55 58 0.58463 56 58 -0.10627 57 59 -0.22639 57 60 -0.13165 57 61 0.13729 5 Singlet-A 5.7432 215.88 0.0501 0.000 54 58 -0.14666 57 59 -0.16514 57 60 0.60512 57 61 0.25361 6 Singlet-A 5.7777 214.59 0.0862 0.000 54 58 0.36964 55 58 -0.14202 56 59 0.10275 57 59 0.31056 57 61 0.45780 7 Singlet-A 5.8343 212.51 0.0431 0.000 54 58 0.40802 55 58 -0.18806 56 59 0.25661 57 59 -0.27638 57 60 0.17666 57 61 -0.27898 8 Singlet-A 6.2241 199.20 0.0107 0.000 54 58 -0.33070 54 59 -0.18847 55 59 -0.15373 56 59 0.51462 56 60 -0.14479 9 Singlet-A 6.4390 192.55 0.0017 0.000 53 58 -0.15109 57 62 0.66554 57 65 -0.11759 10 Singlet-A 6.4516 192.18 0.0039 0.000 53 58 0.67560 57 62 0.15292 PT10177.500S 2022-09-14T12:12:00.000 -101.56427 -19.11261 -19.11173 -14.38050 -14.37708 -10.33031 -10.30359 -10.26194 -10.23679 -10.23467 -10.18500 -10.15504 -10.15362 -10.15289 -9.47860 -7.24340 -7.23335 -7.23300 -1.08874 -1.06126 -0.98832 -0.94330 -0.88488 -0.81120 -0.79111 -0.73354 -0.69134 -0.68924 -0.66163 -0.65129 -0.59374 -0.57858 -0.54011 -0.49936 -0.47802 -0.47455 -0.46080 -0.45091 -0.44760 -0.43395 -0.43196 -0.42777 -0.41907 -0.40902 -0.39294 -0.38426 -0.37685 -0.36436 -0.36040 -0.34460 -0.33912 -0.33810 -0.32709 -0.30355 -0.28424 -0.28035 -0.24138 -0.05290 -0.00835 -0.00168 0.00422 0.01695 0.03043 0.03333 0.03538 0.04309 0.04896 0.05353 0.05659 0.05786 0.06690 0.06959 0.07114 0.07663 0.08254 0.08577 0.09276 0.10037 0.10230 0.10646 0.11259 0.11741 0.12121 0.12938 0.13120 0.13824 0.14230 0.14489 0.15012 0.15278 0.15563 0.16163 0.16660 0.17525 0.17812 0.17978 0.18673 0.19369 0.19701 0.19834 0.20322 0.20874 0.21238 0.21628 0.22248 0.23089 0.23509 0.23629 0.24214 0.24557 0.24950 0.25065 0.25300 0.26137 0.26409 0.26876 0.26905 0.27535 0.28166 0.28848 0.29292 0.29904 0.30035 0.31294 0.31648 0.32555 0.32815 0.33771 0.34164 0.35004 0.35499 0.36047 0.36908 0.37601 0.38143 0.39169 0.39786 0.41095 0.41880 0.43149 0.43649 0.44767 0.45446 0.45919 0.46918 0.47762 0.48317 0.50030 0.50590 0.51839 0.53054 0.54198 0.55565 0.56158 0.56358 0.56746 0.57494 0.58768 0.60305 0.60623 0.62010 0.63421 0.64266 0.64908 0.65224 0.66269 0.66915 0.67807 0.68303 0.69818 0.70445 0.71437 0.71847 0.72274 0.73579 0.73975 0.74142 0.76115 0.76558 0.77137 0.77880 0.79708 0.80983 0.82871 0.83224 0.85291 0.85980 0.86608 0.87805 0.89600 0.90358 0.91377 0.92078 0.93019 0.94801 0.95814 0.97382 0.98525 0.99768 1.01712 1.03816 1.05035 1.08550 1.09878 1.10633 1.12411 1.14965 1.16653 1.18651 1.19469 1.19689 1.21185 1.22265 1.22808 1.25117 1.26004 1.27452 1.28372 1.30887 1.33218 1.34463 1.36193 1.36961 1.38881 1.43220 1.44533 1.45070 1.46824 1.47339 1.49029 1.50198 1.51919 1.52327 1.53106 1.54903 1.55050 1.55724 1.57371 1.57872 1.58926 1.59835 1.61177 1.62806 1.63954 1.64256 1.65398 1.67455 1.68682 1.70295 1.71342 1.73387 1.73855 1.74692 1.75586 1.76010 1.78454 1.79219 1.81050 1.82020 1.83074 1.84392 1.85238 1.86512 1.88086 1.90507 1.93034 1.95537 1.98956 2.00427 2.00874 2.03149 2.04064 2.08350 2.10744 2.13684 2.14575 2.15407 2.17859 2.20115 2.22197 2.23377 2.24601 2.26189 2.27281 2.28959 2.32283 2.37866 2.38990 2.39749 2.41413 2.42913 2.46241 2.46633 2.47445 2.48447 2.49556 2.51775 2.53078 2.53534 2.54200 2.54390 2.55181 2.56239 2.57649 2.58997 2.59394 2.61205 2.62058 2.63217 2.65651 2.66159 2.68666 2.69771 2.71521 2.73054 2.75707 2.76571 2.77285 2.79458 2.83846 2.84857 2.86733 2.88170 2.89662 2.92212 2.93359 2.94615 2.95741 2.98987 2.99992 3.00518 3.05420 3.06216 3.10359 3.18751 3.20019 3.22532 3.23232 3.28534 3.34166 3.35035 3.37051 3.40305 3.43268 3.47273 3.54476 3.58924 3.63811 3.67613 3.78051 3.78665 3.79488 3.81003 3.82393 3.83644 3.84670 3.86512 3.87876 3.90617 3.93107 3.97014 4.05239 4.09310 4.23922 4.30326 4.32965 4.71094 4.86117 4.86871 5.09468 5.10640 5.18399 5.26311 5.32397 5.76994 5.81108 9.80367 23.61358 23.74778 23.84310 23.88366 23.94928 23.98238 23.99597 24.00088 24.09767 25.84061 26.14079 26.66836 35.54501 35.63054 50.01756 50.03287 215.80012 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 Cl O O N N C C C C C C C C C H H H H H H H H H H H H H 0.364779 -0.336906 -0.406318 0.165918 -0.258124 -0.266350 -0.449877 -0.499509 -0.340388 -0.875899 0.497890 -0.480254 1.528557 -1.139174 0.162776 0.158844 0.179830 0.179010 0.166038 0.159498 0.166257 0.162163 0.164216 0.401855 0.174584 0.212723 0.207861 -0.00000 2.6296 4.5476 2.0442 5.6369 -80.4176 -98.9116 -91.5696 18.4815 -1.4949 -0.2550 9.8820 -8.6120 -1.2700 18.4815 -1.4949 -0.2550 17.6292 27.5937 -0.7208 35.7665 9.7522 6.2992 3.3680 1.3222 10.6034 -2.4023 -2561.3774 -1192.3627 -321.3395 79.2005 -2.6506 84.3680 4.4998 3.0495 -0.0161 -632.8745 -506.8061 -260.0299 3.7922 -5.5348 0.1149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-09-14T00:00:00.000 0 Electronic spectrum terbacil CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.2188225 RMSD=4.006e-09 PG=C01 [X(C9H13Cl1N2O2)] 0 2.9062440805 -1.2563579731 -0.4228944357 0 0.0276874059 -1.7949937 -0.9643201018 0 -1.5811618118 2.2805106885 0.1761397371 0 -0.8582463242 0.0751619864 0.0675537011 0 0.6217745032 1.8646883389 0.407714299 0 -2.2629292581 -0.5348734999 0.1943705034 0 -2.1515961083 -1.9799041519 0.7251451783 0 -3.0880029315 0.2362004424 1.2453848411 0 -2.945345661 -0.4934815004 -1.1754923863 0 0.2177184281 -0.7295170223 -0.3947903448 0 -0.6832121226 1.449693716 0.2083426764 0 1.738580782 1.085827163 0.2608895664 0 1.5467771428 -0.1986596845 -0.1283016334 0 3.0672955144 1.7257755403 0.4989927528 0 -1.5109080265 -2.0201906691 1.6108195674 0 -3.1514440038 -2.3032876842 1.0209025248 0 -1.7735212329 -2.6808499685 -0.0117826962 0 -3.4128182398 1.2135041669 0.9036213916 0 -2.5255989949 0.356318762 2.1757498463 0 -3.9758452541 -0.3594819378 1.4667230249 0 -2.377625759 -1.0677058879 -1.910136804 0 -3.9469924102 -0.9257393206 -1.0979045482 0 -3.0424224655 0.5361870391 -1.5276167544 0 0.7303329821 2.8627647987 0.5457864783 0 2.9545608858 2.7557454275 0.8390805287 0 3.6578896132 1.7209068148 -0.4211628779 0 3.6263508515 1.1646121257 1.2515002934 Gaussian 16 14-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H13ClN2O2)] 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 0 203.5614999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9062,-1.2564,-.4229;.0277,-1.795,-.9643;-1.5812,2.2805,.1761;-.8582,.0752,.0676;.6218,1.8647,.4077;-2.2629,-.5349,.1944;-2.1516,-1.9799,.7251;-3.088,.2362,1.2454;-2.9453,-.4935,-1.1755;.2177,-.7295,-.3948;-.6832,1.4497,.2083;1.7386,1.0858,.2609;1.5468,-.1987,-.1283;3.0673,1.7258,.499;-1.5109,-2.0202,1.6108;-3.1514,-2.3033,1.0209;-1.7735,-2.6808,-.0118;-3.4128,1.2135,.9036;-2.5256,.3563,2.1757;-3.9758,-.3595,1.4667;-2.3776,-1.0677,-1.9101;-3.947,-.9257,-1.0979;-3.0424,.5362,-1.5276;.7303,2.8628,.5458;2.9546,2.7557,.8391;3.6579,1.7209,-.4212;3.6264,1.1646,1.2515; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/te #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 terbacil CONF2 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 755 A 671 A 671 972 755 57 57 1067.4531766225 27 27 27 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 -0.0299683226 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.978147 0.000000 5.745006 4.527558 0.000000 4.023043 2.312385 2.323351 0.000000 3.955963 3.953314 2.253766 2.347035 0.000000 5.255655 2.859614 2.896813 1.536672 3.758315 0.000000 5.236722 2.763650 4.333352 2.515646 4.751130 1.543448 0.000000 6.398585 4.326208 2.755551 2.526863 4.137162 1.542703 2.461428 0.000000 5.948906 3.252300 3.373861 2.494895 4.559809 1.530990 2.540062 2.532476 0.000000 2.739803 1.222995 3.552773 1.420905 2.745392 2.557071 2.903683 3.814522 3.266525 0.000000 4.539314 3.522572 1.223768 1.392766 1.383821 2.536574 3.766348 2.886354 3.287579 2.434010 0.000000 2.704964 3.567552 3.529184 2.793266 1.369467 4.317775 4.974708 4.998701 5.147482 2.457318 2.449539 0.000000 1.747473 2.356871 4.002871 2.428472 2.323865 3.838101 4.192752 4.853587 4.621980 1.455755 2.793430 1.355789 0.000000 3.125529 4.876097 4.692560 4.280250 2.451163 5.797812 6.404689 6.376804 6.624263 3.866187 3.771870 1.493891 2.531586 0.000000 4.922465 3.008211 4.534234 2.682935 4.592176 2.185871 1.093857 2.777062 3.485970 2.945583 3.833030 4.693489 3.961307 6.019001 0.000000 6.314760 3.782373 4.918396 3.438699 5.655546 2.144738 1.091671 2.550180 2.853423 3.978969 4.564788 5.998005 5.274790 7.428221 1.766212 0.000000 4.909011 2.221806 4.968643 2.905103 5.155127 2.210709 1.085048 3.437661 2.740798 2.814148 4.277689 5.157234 4.147195 6.566030 1.771518 1.762857 0.000000 6.913061 4.937342 2.241138 2.919019 4.116783 2.209549 3.438080 1.085094 2.730393 4.317638 2.826650 5.192910 5.258960 6.512912 3.817614 3.528441 4.323338 0.000000 6.233666 4.583389 2.931368 2.702518 3.912427 2.188397 2.775260 1.093758 3.482696 3.913120 2.908702 4.730973 4.711783 5.997282 2.645098 2.966287 3.817763 1.772071 0.000000 7.192927 4.898871 3.790735 3.444708 5.215989 2.140963 2.550214 1.091830 2.839223 4.603057 3.962079 6.016446 5.750593 7.408821 2.975674 2.157956 3.524906 1.763056 1.765872 0.000000 5.492428 2.684967 4.024607 2.743341 4.792470 2.173940 2.797840 3.487424 1.091669 3.024311 3.700850 5.127789 4.396717 6.576824 3.749075 3.273599 2.563381 3.767330 4.329459 3.802508 0.000000 6.894331 4.070814 4.183346 3.449703 5.561205 2.158430 2.767349 2.752993 1.093692 4.228202 4.242785 6.182108 5.625858 7.666867 3.803882 2.649506 2.997341 2.977887 3.792208 2.626556 1.772791 0.000000 6.310330 3.895803 2.842663 2.743672 4.351639 2.172561 3.492739 2.789553 1.092535 3.676115 3.068212 5.134087 4.853744 6.546061 4.327862 3.816995 3.775869 2.550857 3.743579 3.261836 1.777849 1.772041 0.000000 4.758162 4.946600 2.412191 3.243921 1.013413 4.541702 5.638185 4.687000 5.266669 3.748593 2.027005 2.062823 3.239336 2.599294 5.477290 6.479354 6.108341 4.473680 4.420424 5.777466 5.580284 6.239540 4.893429 0.000000 4.206173 5.703338 4.608483 4.724223 2.534157 6.202099 6.965070 6.559403 7.030283 4.599978 3.916247 2.145120 3.412652 1.090508 6.583734 7.931593 7.255019 6.551808 6.129934 7.624245 7.114014 8.058330 6.818468 2.246033 0.000000 3.070681 5.082809 5.302602 4.831439 3.150509 6.365809 6.982847 7.105547 7.005373 4.223748 4.394883 2.133604 2.868327 1.093394 6.696360 8.039945 7.003091 7.211617 6.844091 8.134251 6.813285 8.080653 6.893619 3.287768 1.775887 0.000000 3.030387 5.159409 5.433214 4.764477 3.198368 6.220080 6.599220 6.778240 7.199081 4.232821 4.443173 2.133352 2.843763 1.092573 6.055040 7.616955 6.748487 7.047930 6.273282 7.756453 7.143314 8.200293 7.251962 3.430550 1.775696 1.763026 0.000000 C9H13ClN2O2 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 0 203.5614999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8888,-1.4993,.0378;.01,-1.9835,-.5517;-1.364,2.3297,-.4697;-.7928,.1212,-.0293;.7902,1.8538,-.0088;-2.2414,-.3625,.1417;-2.258,-1.6505,.992;-3.0615,.6754,.9355;-2.8504,-.5987,-1.2429;.2457,-.8281,-.2272;-.5292,1.479,-.1925;1.8556,.9999,.0968;1.5938,-.3266,-.0029;3.2124,1.6009,.2687;-1.6665,-1.5222,1.9031;-3.2915,-1.8397,1.2883;-1.8939,-2.5225,.4588;-3.2997,1.5647,.3611;-2.539,.9743,1.8487;-3.9988,.1981,1.2284;-2.2885,-1.3579,-1.7904;-3.8825,-.9438,-1.1341;-2.8575,.3261,-1.8246;.9614,2.8491,-.0936;3.1554,2.6862,.3588;3.8462,1.3508,-.5864;3.6928,1.1971,1.1632; 0.9987204 0.4757072 0.3547522 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= 671 RedAO= T EigKep= 1.66D-06 NBF= 671 NBsUse= 671 1.00D-06 EigRej= -1.00D+00 NBFU= 671 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= 754 753 754 754 754 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1071.22248665641 -1071.26460110626 -0.042114449850 -1071.26450799707 0.000093109196 -1071.26483994628 -0.000331949210 -1071.26487046201 -0.000030515735 -1071.26487309145 -0.000002629432 -1071.26487365768 -0.000000566230 -1071.26487367939 -0.000000021711 -1071.26487368240 -0.000000003016 -1071.26487368255 -0.000000000145 -1071.26487368266 -0.000000000114 -1071.26487368263 0.000000000032 -1071.26487368 12 1.067354103357e+03 -4.653411009699e+03 1.447367964592e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773714447 LenY= 3773143667 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. PT11467S 2022-09-14T12:23:58.000 -101.56163 -19.11115 -19.11027 -14.37833 -14.37554 -10.32668 -10.30015 -10.25960 -10.23407 -10.23328 -10.18325 -10.15379 -10.15227 -10.15153 -9.47604 -7.24011 -7.23119 -7.23084 -1.08471 -1.05704 -0.98485 -0.94051 -0.88111 -0.80968 -0.78862 -0.73133 -0.69075 -0.68815 -0.65918 -0.64885 -0.59157 -0.57570 -0.53807 -0.49838 -0.47658 -0.47321 -0.45875 -0.44907 -0.44653 -0.43314 -0.43098 -0.42617 -0.41786 -0.40768 -0.39238 -0.38350 -0.37640 -0.36392 -0.35975 -0.34405 -0.33841 -0.33746 -0.32568 -0.30231 -0.28365 -0.27927 -0.24033 -0.05217 -0.00773 -0.00217 0.00328 0.01584 0.02918 0.03082 0.03419 0.04138 0.04756 0.05222 0.05490 0.05633 0.06572 0.06790 0.06958 0.07478 0.08048 0.08470 0.09107 0.09789 0.09989 0.10446 0.11032 0.11357 0.11959 0.12635 0.12800 0.13404 0.14016 0.14152 0.14609 0.14833 0.15206 0.15707 0.16288 0.17111 0.17295 0.17572 0.18127 0.18646 0.19122 0.19282 0.19696 0.20232 0.20690 0.20969 0.21706 0.22398 0.22503 0.22729 0.23382 0.23532 0.24080 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1.05634 1.06060 1.06387 1.06986 1.07444 1.07901 1.08388 1.09594 1.10123 1.11515 1.11932 1.12197 1.12739 1.13530 1.14136 1.15830 1.16359 1.16863 1.17547 1.17769 1.18040 1.18760 1.19140 1.21227 1.21319 1.22012 1.23811 1.24126 1.24260 1.25651 1.26286 1.27292 1.28006 1.28556 1.28699 1.30302 1.32154 1.32763 1.33656 1.34457 1.34835 1.35647 1.35738 1.36335 1.36483 1.36832 1.38981 1.39841 1.40288 1.40365 1.41295 1.41958 1.42338 1.43028 1.44478 1.45698 1.46204 1.47261 1.47834 1.48259 1.49141 1.49288 1.49863 1.50832 1.53179 1.54893 1.54946 1.55029 1.55257 1.56347 1.57492 1.57758 1.58803 1.59601 1.60676 1.63183 1.64078 1.64457 1.65638 1.66778 1.68372 1.68617 1.71220 1.73345 1.74858 1.76368 1.77443 1.79071 1.79971 1.82446 1.84425 1.85681 1.86553 1.87604 1.88570 1.89590 1.91251 1.92182 1.93416 1.95661 1.96374 1.97745 1.99137 2.00789 2.01461 2.03509 2.04130 2.05131 2.06611 2.08183 2.09640 2.10407 2.11131 2.11913 2.13917 2.14252 2.15849 2.16548 2.17847 2.20087 2.20797 2.22207 2.22902 2.24658 2.24822 2.26495 2.28217 2.29009 2.31556 2.32381 2.36082 2.37125 2.38241 2.40347 2.41210 2.45363 2.46732 2.47845 2.48905 2.50199 2.51353 2.53997 2.55452 2.58774 2.62149 2.63007 2.65796 2.68995 2.73104 2.73931 2.74984 2.78052 2.79164 2.80678 2.81359 2.83338 2.84150 2.85139 2.85947 2.88736 2.88802 2.90337 2.91324 2.92367 2.92730 2.93315 2.93972 2.95252 2.97365 2.97723 2.98732 3.00011 3.00408 3.03282 3.04811 3.05874 3.06563 3.07674 3.08806 3.09331 3.12189 3.12593 3.12940 3.14457 3.16111 3.16977 3.18189 3.19003 3.20586 3.21537 3.22574 3.24534 3.25668 3.26801 3.28107 3.29026 3.29576 3.31021 3.32215 3.33789 3.35050 3.35342 3.36516 3.39185 3.41332 3.42642 3.42823 3.43294 3.46355 3.46654 3.47191 3.49899 3.51045 3.52540 3.53818 3.54627 3.59762 3.60905 3.62446 3.63264 3.64596 3.66131 3.68175 3.70038 3.70540 3.72899 3.73380 3.74870 3.76761 3.77482 3.78067 3.80392 3.82148 3.84211 3.87259 3.89583 3.91043 3.92811 3.94131 3.95191 3.96265 3.96924 3.97949 3.99202 4.00867 4.01280 4.01813 4.05421 4.08964 4.10213 4.12228 4.13242 4.16459 4.18071 4.21579 4.22721 4.24494 4.26528 4.27286 4.27716 4.30647 4.31772 4.33527 4.34264 4.35456 4.36613 4.37727 4.38260 4.39080 4.39431 4.40507 4.42555 4.43141 4.44794 4.48133 4.48937 4.50264 4.51506 4.54405 4.56033 4.57041 4.58573 4.59673 4.60934 4.61469 4.62951 4.64277 4.65580 4.67190 4.67851 4.69708 4.70946 4.72785 4.74483 4.77235 4.79419 4.79959 4.82453 4.85913 4.87236 4.89420 4.95343 4.97835 4.98818 5.03162 5.04025 5.08432 5.11676 5.13816 5.16458 5.17255 5.21881 5.22225 5.27536 5.28604 5.36968 5.39531 5.40628 5.43370 5.47529 5.50743 5.52201 5.54411 5.55551 5.58340 5.63854 5.64553 5.67246 5.69507 5.74736 5.76180 5.77767 5.78492 5.79275 5.81669 5.85031 5.86887 5.87520 5.89903 5.92215 5.95612 5.96855 5.98186 6.03232 6.29475 6.31799 6.34551 6.50818 6.68025 6.81435 6.92997 7.02824 7.13121 7.18143 7.22604 7.23300 7.26087 7.26781 7.29953 7.32947 7.33568 7.34269 7.34509 7.38388 7.40204 7.41534 7.44591 7.52057 7.54924 7.56945 7.58129 7.61775 7.65174 7.67543 7.70182 7.77447 7.78477 7.81600 7.90111 7.97283 7.99143 7.99820 8.02323 8.04241 8.06185 8.08193 8.10226 8.19882 8.27514 8.31976 8.34139 8.42417 8.44502 8.51652 8.58922 8.64109 8.73399 10.07944 10.33903 10.54430 10.57363 10.65741 10.77267 10.91518 11.08445 11.30452 11.41007 11.56583 14.43860 14.45169 14.46770 14.47560 14.68304 14.68696 14.84402 14.86911 15.08426 15.10656 24.24902 24.35331 24.40399 24.43008 24.48825 24.57001 25.13291 25.17889 25.62520 26.11817 27.04640 28.37236 36.09162 36.17542 50.46397 50.47968 216.08976 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 Cl O O N N C C C C C C C C C H H H H H H H H H H H H H -0.389269 -0.819007 -0.840693 -0.522841 -0.990604 -0.441560 -0.355845 -0.324844 -0.230133 0.359592 1.353118 0.542905 0.820059 -0.535695 0.161917 0.169319 0.194719 0.191614 0.163596 0.167798 0.166580 0.164154 0.160537 0.274369 0.158097 0.203193 0.198926 -0.00000 2.5554 4.5294 2.0212 5.5795 -80.7096 -98.6793 -91.1832 18.3833 -1.4616 -0.2163 9.4811 -8.4886 -0.9925 18.3833 -1.4616 -0.2163 17.0738 27.1036 -0.8086 35.2769 10.4757 5.9806 3.6485 1.3957 10.4302 -2.3490 -2567.6668 -1190.9184 -320.5993 79.6755 -2.2819 83.1666 4.7441 3.0170 0.0351 -633.2928 -505.9855 -259.1444 3.9189 -5.3625 -0.0485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-09-14T00:00:00.000 0 Single Point terbacil CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.2648737 RMSD=3.669e-09 Dipole=0.9515154,1.621562,1.1330435 Quadrupole=5.2873638,-3.9941723,-1.2931915,14.2539152,1.8179035,-1.9413796 PG=C01 [X(C9H13Cl1N2O2)] 0 2.9062440805 -1.2563579731 -0.4228944357 0 0.0276874059 -1.7949937 -0.9643201018 0 -1.5811618118 2.2805106885 0.1761397371 0 -0.8582463242 0.0751619864 0.0675537011 0 0.6217745032 1.8646883389 0.407714299 0 -2.2629292581 -0.5348734999 0.1943705034 0 -2.1515961083 -1.9799041519 0.7251451783 0 -3.0880029315 0.2362004424 1.2453848411 0 -2.945345661 -0.4934815004 -1.1754923863 0 0.2177184281 -0.7295170223 -0.3947903448 0 -0.6832121226 1.449693716 0.2083426764 0 1.738580782 1.085827163 0.2608895664 0 1.5467771428 -0.1986596845 -0.1283016334 0 3.0672955144 1.7257755403 0.4989927528 0 -1.5109080265 -2.0201906691 1.6108195674 0 -3.1514440038 -2.3032876842 1.0209025248 0 -1.7735212329 -2.6808499685 -0.0117826962 0 -3.4128182398 1.2135041669 0.9036213916 0 -2.5255989949 0.356318762 2.1757498463 0 -3.9758452541 -0.3594819378 1.4667230249 0 -2.377625759 -1.0677058879 -1.910136804 0 -3.9469924102 -0.9257393206 -1.0979045482 0 -3.0424224655 0.5361870391 -1.5276167544 0 0.7303329821 2.8627647987 0.5457864783 0 2.9545608858 2.7557454275 0.8390805287 0 3.6578896132 1.7209068148 -0.4211628779 0 3.6263508515 1.1646121257 1.2515002934