Gaussian 16 GINC-BELVIS24 APULGAR Optimization halauxifen CONF18 octanol EM64L-G16RevC.01 8-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 84 84 532 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C13H9Cl2FN2O3)] C1[X(C13H9Cl2FN2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 322.0551031999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9209,-.7378,-.1289;5.3106,1.3215,.125;1.6207,-2.0153,.5681;4.1893,-1.3581,.666;-4.3249,2.1611,-.6538;-3.1573,2.7432,1.1618;-1.3121,.8937,.1068;-2.8903,-2.8666,-.6008;.9376,.1661,-.052;-.5088,-.1517,-.0908;1.9314,-.7511,.263;-1.005,-1.4187,-.3448;1.3563,1.4737,-.3135;-2.3886,-1.6421,-.3653;3.2821,-.4227,.3185;-2.6192,.7142,.0516;2.6869,1.8396,-.2695;-3.2089,-.5183,-.1645;3.6462,.8886,.0406;-3.4022,1.9758,.2696;4.7498,-2.0764,-.4319;-.3535,-2.2567,-.5419;.6134,2.2205,-.5539;2.9763,2.8598,-.4794;-2.2766,-3.6628,-.5739;-3.8659,-3.0592,-.4543;5.2877,-1.415,-1.115;3.9861,-2.6188,-.9941;5.4522,-2.7944,-.0132;-4.8089,2.9859,-.4877; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4125783/Gau-15753.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4125783/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/halau #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 halauxifen CONF18 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 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 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 3 3 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 15 16 16 17 17 21 21 21 18 19 11 15 21 20 30 20 10 16 14 25 26 10 11 13 12 15 14 22 17 23 18 19 18 20 19 24 27 28 29 1.7264 1.7218 1.3371 1.3486 1.4267 1.3184 0.9706 1.202 1.3331 1.3205 1.3442 1.0056 1.0052 1.4814 1.3886 1.3976 1.3842 1.3911 1.4017 1.0795 1.3807 1.0805 1.4057 1.3889 1.3833 1.5008 1.386 1.0811 1.0925 1.0925 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 20 10 14 14 25 10 10 11 7 7 9 3 3 9 10 10 14 9 9 17 8 8 12 4 4 11 7 7 18 13 13 19 1 1 14 2 2 15 5 5 6 4 4 4 27 27 28 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 30 16 25 26 26 11 13 13 9 12 12 9 15 15 14 22 22 17 23 23 12 18 18 11 19 19 18 20 20 19 24 24 14 16 16 15 17 17 6 16 16 27 28 29 28 29 29 114.5319 110.401 118.9244 119.2622 120.7467 115.8985 124.2675 119.229 116.4846 114.597 121.9399 123.4428 120.6587 116.0858 123.2334 120.1541 121.8486 117.9941 122.0527 118.8344 119.1125 121.0746 122.3802 116.5229 119.9756 122.0106 117.9942 123.3395 113.3345 123.3184 119.4934 120.1268 120.3794 118.6851 122.1941 119.0678 118.7497 120.4963 120.7383 124.9392 112.4309 122.558 111.7099 111.7958 106.8363 108.8483 108.7964 108.7596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 15 15 15 30 30 16 16 10 10 25 25 26 26 11 11 13 13 10 10 13 13 10 10 11 11 7 7 9 9 3 3 9 9 10 10 22 22 9 9 23 23 8 8 12 12 4 4 11 11 7 7 20 20 7 7 18 18 13 13 24 24 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 15 15 21 21 21 20 20 10 10 16 16 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 19 11 19 27 28 29 6 16 9 12 18 20 12 18 12 18 7 12 7 12 3 15 3 15 17 23 17 23 14 22 14 22 4 19 4 19 8 18 8 18 19 24 19 24 1 16 1 16 2 17 2 17 1 14 1 14 5 6 5 6 2 15 2 15 91.7767 -89.8685 61.4931 -60.7636 -179.6372 -2.6981 -179.6714 178.0732 -0.3415 1.9207 -179.054 12.6802 -169.0984 169.0079 -12.7708 155.0414 -26.5709 -23.32 155.0678 -0.4704 -178.6953 177.9319 -0.293 178.82 -0.9692 0.333 -179.4562 -1.7165 177.6153 -179.989 -0.6572 -0.0432 -178.4633 178.2566 -0.1635 -179.5395 2.1393 1.1033 -177.218 0.0851 179.8648 179.8738 -0.3466 3.6162 -178.9721 -178.0864 -0.6747 0.7817 -177.7849 179.1677 0.6011 175.9264 -1.3903 -3.0026 179.6807 130.5475 -46.5088 -50.427 132.5168 -179.1097 -0.5682 1.1112 179.6527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 553 A 532 A 862 553 1884.3014079986 30 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= 532 RedAO= T EigKep= 1.16D-06 NBF= 532 NBsUse= 529 1.00D-06 EigRej= 7.18D-07 NBFU= 529 Berny optimization. local minimum Step number 16 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00262 0.00547 0.01341 0.01800 0.01860 0.02044 0.02131 0.02171 0.02188 0.02229 0.02239 0.02245 0.02250 0.02268 0.02282 0.02314 0.02372 0.02416 0.02451 0.02572 0.02637 0.02721 0.02929 0.06567 0.10204 0.10704 0.14530 0.15934 0.15987 0.16000 0.16006 0.16032 0.16084 0.16155 0.16602 0.20650 0.22532 0.23191 0.23615 0.23939 0.24553 0.24804 0.24960 0.24995 0.25006 0.25040 0.25125 0.25516 0.26729 0.27749 0.29522 0.30460 0.33152 0.33831 0.34544 0.34586 0.35034 0.35321 0.35864 0.35956 0.36154 0.38165 0.39633 0.42994 0.43238 0.44263 0.44609 0.46729 0.46877 0.47392 0.47670 0.48105 0.49019 0.52108 0.53032 0.53422 0.55833 0.56100 0.56864 0.57489 0.60678 0.63778 1.02195 -4.66091913e-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 R28 R29 R30 R31 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 3.32307 3.31393 2.56238 2.57651 2.73390 2.52681 1.84033 2.28541 2.54559 2.51779 2.56665 1.90745 1.90623 2.80824 2.63369 2.65113 2.62407 2.64041 2.65872 2.04401 2.62206 2.04494 2.66854 2.64022 2.62639 2.85156 2.63061 2.04550 2.06681 2.06596 2.05842 2.00238 1.91024 2.05648 2.06976 2.10084 2.02858 2.14897 2.09773 2.03637 2.01659 2.13657 2.12971 2.09933 2.02829 2.15515 2.10276 2.11051 2.06991 2.12530 2.07074 2.08713 2.11256 2.14315 2.02696 2.10045 2.13014 2.05129 2.16041 1.98606 2.13639 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0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00003 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00000 -0.00003 0.00004 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00038 -0.00041 -0.00002 -0.00002 -0.00002 -0.00008 -0.00008 -0.00001 0.00001 0.00001 -0.00005 0.00014 0.00013 -0.00014 -0.00015 -0.00014 -0.00015 -0.00010 -0.00011 0.00003 0.00004 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00006 0.00044 0.00044 0.00038 0.00038 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00016 -0.00019 -0.00004 -0.00004 -0.00004 -0.00008 -0.00009 0.00006 -0.00003 -0.00002 -0.00004 0.00005 0.00003 -0.00007 -0.00008 -0.00001 0.00008 0.00001 0.00010 -0.00001 0.00003 -0.00003 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00006 0.00006 -0.00003 -0.00004 0.00000 0.00003 -0.00003 -0.00001 -0.00005 -0.00004 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00005 0.00006 0.00007 -0.00009 -0.00010 -0.00011 -0.00012 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00004 -0.00003 0.00001 0.00003 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00004 -0.00002 0.00001 -0.00006 -0.00005 -0.00004 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 0.00004 -0.00005 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00008 -0.00007 0.00000 0.00004 -0.00000 -0.00001 -0.00001 -0.00002 -0.00055 -0.00059 -0.00005 -0.00006 -0.00006 -0.00016 -0.00017 0.00005 -0.00003 -0.00002 -0.00009 0.00018 0.00016 -0.00021 -0.00023 -0.00015 -0.00008 -0.00010 -0.00002 0.00002 0.00007 -0.00004 0.00001 -0.00006 -0.00005 -0.00001 0.00001 0.00004 0.00006 -0.00004 -0.00002 -0.00001 0.00004 -0.00005 -0.00001 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00001 0.00002 -0.00003 0.00004 0.00004 -0.00000 -0.00001 -0.00000 0.00004 0.00008 0.00012 0.00035 0.00034 0.00028 0.00026 0.00001 0.00001 0.00000 0.00000 3.32307 3.31393 2.56237 2.57653 2.73386 2.52678 1.84034 2.28544 2.54557 2.51781 2.56668 1.90745 1.90624 2.80824 2.63370 2.65112 2.62409 2.64040 2.65869 2.04401 2.62206 2.04495 2.66855 2.64023 2.62640 2.85155 2.63061 2.04550 2.06682 2.06596 2.05842 2.00242 1.91022 2.05648 2.06970 2.10079 2.02854 2.14896 2.09774 2.03638 2.01659 2.13658 2.12970 2.09934 2.02830 2.15513 2.10275 2.11051 2.06992 2.12530 2.07074 2.08714 2.11256 2.14313 2.02697 2.10049 2.13008 2.05130 2.16040 1.98605 2.13640 2.08663 2.10283 2.09372 2.08236 2.11747 2.08290 2.07622 2.09541 2.11154 2.16859 1.96198 2.15210 1.92630 1.93219 1.84951 1.92089 1.91703 1.91678 1.44031 -1.75754 1.05741 -1.07372 3.13201 -0.03918 3.13588 3.10984 -0.00539 0.02115 3.13595 0.23521 -2.94243 2.93164 -0.24601 2.53965 -0.62819 -0.58542 2.52992 -0.02432 -3.13361 3.10130 -0.00800 3.13832 -0.00850 0.01220 -3.13461 -0.01469 3.12215 -3.12823 0.00861 -0.02589 -3.11371 3.08461 -0.00321 3.12649 0.01866 -0.01046 -3.11830 -0.00515 3.13263 -3.14147 -0.00369 0.06215 -3.11128 -3.11385 -0.00409 0.05888 -3.07606 -3.13746 0.01078 3.09270 -0.01640 -0.01986 -3.12896 2.05077 -1.05772 -1.11720 2.05749 3.14149 -0.00683 0.00369 3.13856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001755 0.000357 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.954751e-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 R28 R29 R30 R31 1 2 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 15 16 16 17 17 21 21 21 18 19 11 15 21 20 30 20 10 16 14 25 26 10 11 13 12 15 14 22 17 23 18 19 18 20 19 24 27 28 29 1.7585 1.7537 1.356 1.3634 1.4467 1.3371 0.9739 1.2094 1.3471 1.3324 1.3582 1.0094 1.0087 1.4861 1.3937 1.4029 1.3886 1.3972 1.4069 1.0816 1.3875 1.0821 1.4121 1.3971 1.3898 1.509 1.3921 1.0824 1.0937 1.0933 1.0893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 20 10 14 14 25 10 10 11 7 7 9 3 3 9 10 10 14 9 9 17 8 8 12 4 4 11 7 7 18 13 13 19 1 1 14 2 2 15 5 5 6 4 4 4 27 27 28 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 30 16 25 26 26 11 13 13 9 12 12 9 15 15 14 22 22 17 23 23 12 18 18 11 19 19 18 20 20 19 24 24 14 16 16 15 17 17 6 16 16 27 28 29 28 29 29 114.7279 109.4486 117.8273 118.5884 120.3694 116.229 123.1271 120.1912 116.6754 115.5421 122.4167 122.0232 120.2829 116.2123 123.4809 120.4792 120.9233 118.597 121.7708 118.6445 119.584 121.0407 122.7934 116.1361 120.3472 122.0479 117.5303 123.7826 113.7926 122.4063 119.555 120.4832 119.9614 119.3123 121.3201 119.3418 118.9588 120.0577 120.9824 124.252 112.4084 123.3102 110.3686 110.7043 105.9693 110.0593 109.8382 109.8241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 15 15 15 30 30 16 16 10 10 25 25 26 26 11 11 13 13 10 10 13 13 10 10 11 11 7 7 9 9 3 3 9 9 10 10 22 22 9 9 23 23 8 8 12 12 4 4 11 11 7 7 20 20 7 7 18 18 13 13 24 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 15 15 21 21 21 20 20 10 10 16 16 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 11 19 27 28 29 6 16 9 12 18 20 12 18 12 18 7 12 7 12 3 15 3 15 17 23 17 23 14 22 14 22 4 19 4 19 8 18 8 18 19 24 19 24 1 16 1 16 2 17 2 17 1 14 1 14 5 6 5 6 2 15 2 82.5548 -100.6659 60.5879 -61.5158 179.4548 -2.2356 179.6824 178.1777 -0.3072 1.2126 179.6817 13.4664 -168.5983 167.9825 -14.0822 145.5202 -35.9884 -33.5368 144.9546 -1.3945 -179.5469 177.6933 -0.4591 179.8158 -0.4841 0.6996 -179.6003 -0.8443 178.8824 -179.2318 0.4949 -1.4832 -178.4049 176.7384 -0.1833 179.1364 1.0697 -0.5966 -178.6633 -0.2945 179.4865 -179.9918 -0.2108 3.5589 -178.2626 -178.4116 -0.2331 3.3713 -176.2477 -179.7628 0.6181 177.1987 -0.9421 -1.1421 -179.2829 117.4807 -60.6222 -64.0264 117.8707 179.9933 -0.3918 0.2112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0320080209 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9209,-.7377,-.1289;5.3106,1.3215,.125;1.6207,-2.0153,.5681;4.1892,-1.3581,.666;-4.3249,2.1611,-.6538;-3.1573,2.7432,1.1618;-1.3121,.8937,.1068;-2.8903,-2.8667,-.6009;.9376,.1661,-.0521;-.5088,-.1517,-.0908;1.9315,-.7511,.263;-1.005,-1.4187,-.3447;1.3563,1.4737,-.3134;-2.3886,-1.6421,-.3653;3.2821,-.4227,.3185;-2.6192,.7142,.0516;2.6869,1.8396,-.2695;-3.2089,-.5183,-.1645;3.6462,.8886,.0407;-3.4022,1.9758,.2696;4.7498,-2.0764,-.4319;-.3535,-2.2567,-.5419;.6134,2.2205,-.5539;2.9763,2.8598,-.4794;-2.2766,-3.6628,-.5739;-3.8659,-3.0592,-.4543;5.2877,-1.415,-1.115;3.9861,-2.6188,-.9941;5.4522,-2.7944,-.0132;-4.8089,2.9859,-.4877; 0.000000 10.439776 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0.1033729 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= 544 544 544 544 544 MxSgAt= 30 MxSgA2= 30. 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= 532 RedAO= T EigKep= 1.37D-06 NBF= 532 NBsUse= 529 1.00D-06 EigRej= 9.44D-07 NBFU= 529 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= 544 544 544 544 544 MxSgAt= 30 MxSgA2= 30. 1 8.56745454e-01 2.27219044e+00 -1.66081658e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.014985776 -0.002632974 0.000466626 0.014589955 0.004924731 0.000109646 -0.003431100 -0.013587322 0.002826597 0.004861958 -0.005919521 0.009707409 -0.010815832 0.002504643 -0.011239008 0.000479660 0.011383968 0.011864450 0.002840262 0.010210223 0.002572588 -0.003774853 -0.010475453 -0.002816231 -0.002710479 0.000128865 -0.000022609 0.006412947 -0.003977594 -0.001359296 0.001228319 0.006682638 -0.001336723 0.001628899 -0.004261708 -0.001360773 -0.001239080 0.004395681 -0.001641212 0.004448358 0.004849646 0.000972208 -0.004824134 0.003768702 -0.003177618 -0.004561207 0.001196733 0.000590356 -0.000190053 0.004291567 -0.001658059 0.004173592 -0.000489020 0.000003894 -0.006197733 0.000812598 0.000541536 0.007698570 -0.008374914 -0.000954341 0.006361097 -0.007690665 -0.007998700 0.001427478 -0.000158556 0.000512453 -0.000874970 -0.000171299 -0.000077343 0.000990765 0.000816594 -0.000018619 0.002530947 -0.002231695 -0.000149767 -0.003023135 -0.000384963 0.000249320 0.000191345 0.002308962 0.000146491 -0.002996613 0.000099327 0.000644158 0.000673778 -0.000327815 0.001662027 -0.000912965 0.002308623 0.000940541 0.014985776 0.005049454 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1856.58382436016 -1856.58382565674 -0.000001296579 -1856.58382565412 0.000000002623 -1856.58382567412 -0.000000020008 -1856.58382567563 -0.000000001510 -1856.58382567584 -0.000000000203 -1856.58382567582 0.000000000013 -1856.58382567576 0.000000000064 -1856.58382568 8 1.850830522066e+03 -8.117565646540e+03 2.540548068928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774247322 LenY= 3773940960 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) PT77785.300S Fri Sep 9 00:30:33 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F O O O N N C C C C C C C C C C C C C H H H H H H H H H 0.352076 0.362934 -0.200797 -0.178510 -0.184705 -0.366525 0.134700 -0.345721 0.976353 0.201011 -0.803735 -0.291734 -0.255683 -1.426654 -0.774569 -0.613057 -0.718759 1.467125 1.233861 -0.186731 -0.319846 0.166851 0.175649 0.176744 0.309213 0.273423 0.164106 0.164571 0.175966 0.332440 -0.00000 -101.57316 -101.56545 -24.70863 -19.18736 -19.15904 -19.13726 -14.34234 -14.32473 -10.33098 -10.27929 -10.25661 -10.25641 -10.25285 -10.25131 -10.24533 -10.23793 -10.21946 -10.20884 -10.19423 -10.19347 -10.19191 -9.48767 -9.47995 -7.25227 -7.24461 -7.24240 -7.24226 -7.23488 -7.23430 -1.24810 -1.13158 -1.07444 -1.04392 -0.97901 -0.94629 -0.90500 -0.88551 -0.85934 -0.80585 -0.78811 -0.77179 -0.75026 -0.70158 -0.69807 -0.65815 -0.63759 -0.62624 -0.61742 -0.56805 -0.56534 -0.55300 -0.52797 -0.52003 -0.51191 -0.50475 -0.49353 -0.49268 -0.48447 -0.47852 -0.46400 -0.46160 -0.45500 -0.44765 -0.44071 -0.43299 -0.42433 -0.41155 -0.40251 -0.39481 -0.38398 -0.37736 -0.36290 -0.36016 -0.35133 -0.34454 -0.33715 -0.32731 -0.31457 -0.29993 -0.28831 -0.28389 -0.26211 -0.24871 -0.24289 -0.06283 -0.05023 -0.02642 -0.00994 -0.00704 -0.00501 -0.00043 0.00391 0.01323 0.01597 0.02667 0.02871 0.03759 0.04203 0.04556 0.04715 0.05565 0.05665 0.06163 0.06423 0.07336 0.07491 0.07788 0.08531 0.08895 0.09285 0.09583 0.10007 0.10191 0.10331 0.11022 0.11597 0.11763 0.12400 0.12571 0.12771 0.13183 0.14005 0.14272 0.14428 0.14626 0.14850 0.15166 0.15648 0.16385 0.16673 0.17001 0.17421 0.17636 0.17903 0.18473 0.18731 0.19141 0.19389 0.19846 0.20051 0.20407 0.20869 0.21111 0.21505 0.21610 0.21904 0.22027 0.22350 0.22854 0.23118 0.23478 0.23691 0.24364 0.24734 0.25060 0.25469 0.25527 0.25882 0.26254 0.26464 0.26783 0.27023 0.27189 0.28049 0.28237 0.28617 0.29260 0.29592 0.29933 0.30324 0.30521 0.30829 0.31389 0.31575 0.31806 0.32171 0.32880 0.33299 0.33868 0.34226 0.34473 0.34698 0.35321 0.35753 0.36146 0.37121 0.37426 0.38337 0.38376 0.39654 0.39928 0.40411 0.41015 0.41684 0.42931 0.44154 0.44495 0.44792 0.45235 0.45466 0.46590 0.46894 0.47148 0.47808 0.48899 0.49192 0.50535 0.52051 0.52577 0.53990 0.54116 0.54803 0.55000 0.56270 0.56698 0.57779 0.58169 0.59018 0.59857 0.60754 0.60988 0.61713 0.62472 0.63116 0.63550 0.64731 0.64874 0.65889 0.66355 0.66916 0.67675 0.67852 0.69162 0.69417 0.69752 0.70940 0.71688 0.72043 0.73165 0.73807 0.74486 0.74974 0.75566 0.76102 0.78245 0.78765 0.79180 0.80490 0.82121 0.82947 0.83363 0.84803 0.84986 0.85336 0.85910 0.86457 0.86710 0.87039 0.87465 0.88958 0.89392 0.89704 0.91007 0.91022 0.91716 0.92966 0.94119 0.94391 0.94679 0.95170 0.96505 0.97489 0.97549 0.98039 0.98893 0.99768 1.00827 1.01523 1.03396 1.04192 1.05386 1.06293 1.06879 1.08105 1.09481 1.10220 1.10899 1.11875 1.13812 1.15207 1.16158 1.16779 1.17402 1.17912 1.18817 1.19928 1.21780 1.23118 1.24065 1.26478 1.26882 1.27240 1.27646 1.28968 1.30406 1.31759 1.33127 1.33924 1.35847 1.36812 1.38085 1.38890 1.42891 1.43939 1.44490 1.46181 1.47392 1.47781 1.48443 1.50004 1.50598 1.52029 1.52906 1.53618 1.54551 1.55096 1.56931 1.57096 1.57726 1.58477 1.60366 1.60757 1.61692 1.62183 1.62758 1.64696 1.66131 1.66312 1.67453 1.68877 1.70422 1.72124 1.73221 1.74489 1.75287 1.76379 1.76865 1.79446 1.80285 1.81742 1.81998 1.84930 1.85570 1.87485 1.88452 1.89256 1.90412 1.91202 1.92574 1.93632 1.94597 1.94922 1.97335 1.98626 1.98909 2.00473 2.01193 2.03544 2.04227 2.06961 2.08214 2.10935 2.11481 2.13992 2.15565 2.16532 2.18519 2.21087 2.21221 2.22125 2.22737 2.25277 2.26727 2.28071 2.29183 2.31838 2.32017 2.36864 2.38068 2.39594 2.42095 2.43319 2.46810 2.48041 2.51329 2.51876 2.52457 2.53003 2.53895 2.55681 2.57164 2.58277 2.58904 2.59308 2.60991 2.62879 2.63276 2.64434 2.67038 2.67752 2.71722 2.72349 2.73646 2.74748 2.75836 2.76350 2.77904 2.79530 2.80326 2.82544 2.83108 2.83880 2.86330 2.87526 2.88211 2.89946 2.90727 2.92346 2.93716 2.99653 3.00758 3.01495 3.02747 3.04007 3.04982 3.06816 3.08182 3.09068 3.09785 3.12949 3.14989 3.15678 3.17153 3.18334 3.19457 3.21166 3.25587 3.28917 3.29939 3.34487 3.36272 3.37359 3.37574 3.38762 3.39956 3.45531 3.50587 3.58446 3.59297 3.61930 3.67800 3.71798 3.75227 3.78843 3.79816 3.81278 3.81937 3.85622 3.87595 3.92711 3.93782 3.96271 3.97295 3.97821 4.01108 4.05851 4.08224 4.09537 4.11641 4.19617 4.29377 4.46370 4.55185 4.76121 4.82633 4.87470 4.98073 5.02550 5.05936 5.14952 5.15604 5.25451 5.34492 5.39434 5.58518 5.72817 5.83715 6.35317 6.51333 6.76640 9.78700 9.78925 23.47414 23.63587 23.78808 23.86200 23.86832 23.90438 23.91957 23.94895 24.01264 24.02167 24.04149 24.09757 24.15370 25.84767 25.85360 26.17381 26.25577 26.62326 26.70416 35.65125 35.68878 49.85947 49.94994 49.98164 66.81067 215.78038 215.78609 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F O O O N N C C C C C C C C C C C C C H H H H H H H H H 0.388444 0.376734 -0.210607 -0.191453 -0.179432 -0.343302 0.139730 -0.341288 0.796225 0.162849 -0.734708 -0.224845 -0.234917 -1.408302 -0.789296 -0.690886 -0.649278 1.632082 1.222426 -0.359616 -0.311768 0.170355 0.176320 0.181011 0.308691 0.275357 0.169279 0.167821 0.177283 0.325093 -0.00000 6.56727266e-01 2.32416140e+00 -1.93006348e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6692 5.9074 -4.9057 7.8581 -128.2576 -110.3535 -144.2617 1.1984 1.2755 4.8909 -0.6333 17.2708 -16.6374 1.1984 1.2755 4.8909 100.9966 68.1234 3.4876 38.4875 38.3194 -44.7050 -14.6229 9.7315 -37.1468 27.2542 -9272.8070 -1728.8521 -382.0079 -444.6828 31.6060 -25.2563 62.0681 -25.9098 30.8283 -1542.8391 -1809.5222 -458.0648 65.6411 -69.2906 25.6498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1856.5838257 6.231E-9 8.053E-6 -0.4527538,13.2294352,-12.7766814,1.0367276,-0.8314186,-1.7225814 C01 [X(C13H9Cl2F1N2O3)] -0.6580995 -2.1712515 -2.1001748 -0.000002440 -0.000002623 -0.000003683 0.000003755 0.000002372 0.000004019 -0.000001558 -0.000000885 -0.000001155 0.000015119 -0.000018775 0.000001859 0.000010265 -0.000000020 0.000011211 0.000004290 0.000006413 0.000022901 0.000003306 -0.000003666 -0.000000946 -0.000005053 -0.000008626 -0.000010884 -0.000007355 0.000005263 0.000001087 0.000003364 0.000005396 -0.000003118 0.000013621 -0.000004570 0.000000732 -0.000007079 -0.000005437 -0.000001362 -0.000000896 -0.000003148 0.000004008 0.000008381 0.000007459 0.000001624 -0.000022071 0.000014399 -0.000008526 -0.000000193 0.000006800 0.000009628 0.000005766 0.000000824 0.000003319 0.000001490 0.000002183 -0.000002371 -0.000006272 -0.000001271 0.000004365 -0.000013777 -0.000018368 -0.000040645 -0.000004521 0.000011294 0.000008484 0.000001038 0.000000963 -0.000000782 -0.000000620 0.000000607 0.000003262 -0.000001061 0.000000999 0.000005048 0.000002444 0.000002147 -0.000003945 0.000000937 0.000001252 -0.000003181 0.000001046 -0.000000315 -0.000001357 0.000000695 0.000000132 -0.000002385 0.000001234 -0.000000256 -0.000001444 -0.000003854 -0.000000543 0.000004234 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9205,-.8203,-.1128;5.3817,1.3867,-.0979;1.6101,-1.8817,.7112;4.2155,-1.2329,.7661;-4.2727,2.2711,-.4947;-3.4243,2.4337,1.5849;-1.325,.9303,.1782;-2.7872,-2.8593,-.8225;.9571,.2568,-.1179;-.4899,-.0813,-.1283;1.9462,-.6407,.2804;-.9475,-1.3486,-.4641;1.3855,1.5362,-.5024;-2.3262,-1.6288,-.4789;3.3077,-.3277,.3018;-2.6346,.6871,.1463;2.7276,1.8883,-.5014;-3.1831,-.5525,-.1604;3.6818,.9558,-.1041;-3.4842,1.8794,.5117;4.623,-2.2307,-.1989;-.2559,-2.1387,-.7235;.6433,2.2607,-.8113;3.0356,2.879,-.81;-2.1315,-3.6254,-.8677;-3.7513,-3.1067,-.6589;5.0929,-1.7542,-1.064;3.7669,-2.8301,-.5201;5.3465,-2.8643,.3125;-4.8036,3.0369,-.2115; Gaussian 16 GINC-BELVIS24 APULGAR Optimization halauxifen CONF18 octanol EM64L-G16RevC.01 84 C1[X(C13H9Cl2FN2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9205,-.8203,-.1128;5.3817,1.3867,-.0979;1.6101,-1.8817,.7112;4.2155,-1.2329,.7661;-4.2727,2.2711,-.4947;-3.4243,2.4337,1.5849;-1.325,.9303,.1782;-2.7872,-2.8593,-.8225;.9571,.2568,-.1179;-.4899,-.0813,-.1283;1.9462,-.6407,.2804;-.9475,-1.3486,-.4641;1.3855,1.5362,-.5024;-2.3262,-1.6288,-.4789;3.3077,-.3277,.3018;-2.6346,.6871,.1463;2.7276,1.8883,-.5014;-3.1831,-.5525,-.1604;3.6818,.9558,-.1041;-3.4842,1.8794,.5117;4.623,-2.2307,-.1989;-.2559,-2.1387,-.7235;.6433,2.2607,-.8113;3.0356,2.879,-.81;-2.1315,-3.6254,-.8677;-3.7513,-3.1067,-.6589;5.0929,-1.7542,-1.064;3.7669,-2.8301,-.5201;5.3465,-2.8643,.3125;-4.8036,3.0369,-.2115; Optimization halauxifen CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 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 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 3 3 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/halauxifen/octanol/CONF18/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 15 16 16 17 17 21 21 21 18 19 11 15 21 20 30 20 10 16 14 25 26 10 11 13 12 15 14 22 17 23 18 19 18 20 19 24 27 28 29 1.7585 1.7537 1.356 1.3634 1.4467 1.3371 0.9739 1.2094 1.3471 1.3324 1.3582 1.0094 1.0087 1.4861 1.3937 1.4029 1.3886 1.3972 1.4069 1.0816 1.3875 1.0821 1.4121 1.3971 1.3898 1.509 1.3921 1.0824 1.0937 1.0933 1.0893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 20 10 14 14 25 10 10 11 7 7 9 3 3 9 10 10 14 9 9 17 8 8 12 4 4 11 7 7 18 13 13 19 1 1 14 2 2 15 5 5 6 4 4 4 27 27 28 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 30 16 25 26 26 11 13 13 9 12 12 9 15 15 14 22 22 17 23 23 12 18 18 11 19 19 18 20 20 19 24 24 14 16 16 15 17 17 6 16 16 27 28 29 28 29 29 114.7279 109.4486 117.8273 118.5884 120.3694 116.229 123.1271 120.1912 116.6754 115.5421 122.4167 122.0232 120.2829 116.2123 123.4809 120.4792 120.9233 118.597 121.7708 118.6445 119.584 121.0407 122.7934 116.1361 120.3472 122.0479 117.5303 123.7826 113.7926 122.4063 119.555 120.4832 119.9614 119.3123 121.3201 119.3418 118.9588 120.0577 120.9824 124.252 112.4084 123.3102 110.3686 110.7043 105.9693 110.0593 109.8382 109.8241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 21 15 15 15 30 30 16 16 10 10 25 25 26 26 11 11 13 13 10 10 13 13 10 10 11 11 7 7 9 9 3 3 9 9 10 10 22 22 9 9 23 23 8 8 12 12 4 4 11 11 7 7 20 20 7 7 18 18 13 13 24 24 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 15 15 21 21 21 20 20 10 10 16 16 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 19 11 19 27 28 29 6 16 9 12 18 20 12 18 12 18 7 12 7 12 3 15 3 15 17 23 17 23 14 22 14 22 4 19 4 19 8 18 8 18 19 24 19 24 1 16 1 16 2 17 2 17 1 14 1 14 5 6 5 6 2 15 2 15 82.5548 -100.6659 60.5879 -61.5158 179.4548 -2.2356 179.6824 178.1777 -0.3072 1.2126 179.6817 13.4664 -168.5983 167.9825 -14.0822 145.5202 -35.9884 -33.5368 144.9546 -1.3945 -179.5469 177.6933 -0.4591 179.8158 -0.4841 0.6996 -179.6003 -0.8443 178.8824 -179.2318 0.4949 -1.4832 -178.4049 176.7384 -0.1833 179.1364 1.0697 -0.5966 -178.6633 -0.2945 179.4865 -179.9918 -0.2108 3.5589 -178.2626 -178.4116 -0.2331 3.3713 -176.2477 -179.7628 0.6181 177.1987 -0.9421 -1.1421 -179.2829 117.4807 -60.6222 -64.0264 117.8707 179.9933 -0.3918 0.2112 179.826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00152 0.00244 0.00318 0.00381 0.00616 0.00988 0.01406 0.01472 0.01611 0.01738 0.01770 0.01903 0.01957 0.02098 0.02268 0.02299 0.02450 0.02534 0.02782 0.02797 0.02814 0.02837 0.03080 0.03283 0.06770 0.08421 0.08499 0.11390 0.11528 0.12119 0.12417 0.12537 0.14044 0.15445 0.15708 0.15770 0.17218 0.17546 0.17858 0.17929 0.18394 0.18769 0.19227 0.19741 0.19785 0.20314 0.21147 0.21610 0.22112 0.23300 0.23732 0.24671 0.25546 0.25837 0.29177 0.31826 0.32231 0.32422 0.33205 0.34022 0.34690 0.35257 0.35822 0.36105 0.36347 0.36775 0.38503 0.40103 0.40534 0.41075 0.43472 0.45211 0.45705 0.46575 0.47025 0.47348 0.47649 0.48917 0.49626 0.50303 0.51270 0.52217 0.54122 0.84096 Angle between quadratic step and forces= 76.32 degrees. 1 2 0.00039232 0.00000010 0.00000007 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 3.32307 3.31393 2.56238 2.57651 2.73390 2.52681 1.84033 2.28541 2.54559 2.51779 2.56665 1.90745 1.90623 2.80824 2.63369 2.65113 2.62407 2.64041 2.65872 2.04401 2.62206 2.04494 2.66854 2.64022 2.62639 2.85156 2.63061 2.04550 2.06681 2.06596 2.05842 2.00238 1.91024 2.05648 2.06976 2.10084 2.02858 2.14897 2.09773 2.03637 2.01659 2.13657 2.12971 2.09933 2.02829 2.15515 2.10276 2.11051 2.06991 2.12530 2.07074 2.08713 2.11256 2.14315 2.02696 2.10045 2.13014 2.05129 2.16041 1.98606 2.13639 2.08663 2.10283 2.09372 2.08239 2.11744 2.08291 2.07622 2.09540 2.11154 2.16861 1.96190 2.15217 1.92630 1.93215 1.84951 1.92090 1.91704 1.91679 1.44085 -1.75695 1.05746 -1.07365 3.13208 -0.03902 3.13605 3.10979 -0.00536 0.02116 3.13604 0.23503 -2.94259 2.93185 -0.24578 2.53981 -0.62812 -0.58533 2.52994 -0.02434 -3.13369 3.10133 -0.00801 3.13838 -0.00845 0.01221 -3.13462 -0.01473 3.12209 -3.12819 0.00864 -0.02589 -3.11375 3.08467 -0.00320 3.12652 0.01867 -0.01041 -3.11826 -0.00514 3.13263 -3.14145 -0.00368 0.06211 -3.11127 -3.11387 -0.00407 0.05884 -3.07610 -3.13745 0.01079 3.09270 -0.01644 -0.01993 -3.12908 2.05043 -1.05806 -1.11747 2.05723 3.14148 -0.00684 0.00369 3.13856 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00005 -0.00006 0.00001 0.00005 -0.00002 0.00001 0.00007 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00003 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00013 -0.00013 -0.00010 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00002 0.00001 0.00001 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-0.00010 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00012 -0.00011 0.00002 0.00003 0.00000 -0.00002 -0.00002 -0.00002 -0.00055 -0.00061 -0.00015 -0.00016 -0.00016 -0.00023 -0.00025 0.00006 -0.00003 -0.00006 -0.00018 0.00041 0.00036 -0.00051 -0.00056 -0.00012 -0.00003 -0.00006 0.00002 0.00004 0.00009 -0.00002 0.00004 -0.00007 -0.00006 -0.00002 -0.00001 0.00008 0.00009 -0.00001 0.00000 -0.00002 0.00003 -0.00008 -0.00002 -0.00010 -0.00005 -0.00011 -0.00006 -0.00001 0.00001 -0.00002 -0.00001 0.00008 0.00003 0.00003 -0.00003 0.00004 0.00004 -0.00001 -0.00001 0.00003 0.00009 0.00016 0.00022 0.00039 0.00037 0.00027 0.00025 0.00003 0.00003 0.00001 0.00001 3.32309 3.31394 2.56238 2.57656 2.73385 2.52675 1.84034 2.28546 2.54557 2.51780 2.56671 1.90746 1.90624 2.80822 2.63370 2.65112 2.62409 2.64038 2.65869 2.04401 2.62206 2.04494 2.66854 2.64022 2.62641 2.85152 2.63060 2.04550 2.06682 2.06596 2.05842 2.00240 1.91022 2.05650 2.06962 2.10072 2.02848 2.14897 2.09773 2.03637 2.01658 2.13657 2.12972 2.09932 2.02830 2.15514 2.10275 2.11050 2.06992 2.12531 2.07073 2.08713 2.11255 2.14313 2.02697 2.10048 2.13009 2.05131 2.16039 1.98607 2.13640 2.08662 2.10282 2.09373 2.08236 2.11747 2.08291 2.07623 2.09540 2.11154 2.16859 1.96202 2.15206 1.92632 1.93219 1.84952 1.92088 1.91702 1.91677 1.44030 -1.75756 1.05731 -1.07382 3.13191 -0.03925 3.13580 3.10985 -0.00539 0.02110 3.13586 0.23544 -2.94224 2.93134 -0.24634 2.53969 -0.62815 -0.58539 2.52996 -0.02430 -3.13360 3.10132 -0.00798 3.13831 -0.00851 0.01219 -3.13462 -0.01465 3.12218 -3.12819 0.00864 -0.02591 -3.11372 3.08459 -0.00322 3.12642 0.01862 -0.01053 -3.11832 -0.00515 3.13264 -3.14147 -0.00369 0.06219 -3.11124 -3.11384 -0.00410 0.05888 -3.07606 -3.13747 0.01078 3.09273 -0.01636 -0.01977 -3.12886 2.05082 -1.05769 -1.11720 2.05748 3.14150 -0.00681 0.00370 3.13857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001925 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.180010e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 553 A 532 A 532 862 553 84 84 1869.6316096444 30 30 30 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 -0.0320164948 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.535899 0.000000 6.667337 5.055847 0.000000 9.187369 2.994784 2.685498 0.000000 3.181574 9.702886 7.301116 9.269083 0.000000 3.963485 9.026283 6.688112 8.513559 2.251856 0.000000 4.009599 6.727821 4.099474 5.976738 3.307481 2.940492 0.000000 3.035148 9.234889 4.758534 7.362429 5.351195 5.849559 4.183334 0.000000 5.975491 4.566562 2.384717 3.690176 5.616950 5.180302 2.397750 4.922039 0.000000 4.491805 6.052377 2.890665 4.926104 4.469610 4.227436 1.347066 3.671041 1.486054 0.000000 6.880241 4.006975 1.355951 2.395046 6.910374 6.324218 3.630258 5.342587 1.393687 2.532671 0.000000 4.023276 6.904679 2.864764 5.308786 4.915253 4.963744 2.397558 2.407263 2.514954 1.388599 3.070673 0.000000 6.743144 4.019408 3.633904 4.157645 5.705667 5.319444 2.859513 6.069103 1.402919 2.504673 2.380354 3.710331 0.000000 2.741868 8.285495 4.120035 6.670842 4.358661 4.687097 2.825416 1.358211 3.803436 2.426844 4.450417 1.406934 4.877935 0.000000 8.253369 2.720278 2.337642 1.363432 8.052997 7.388667 4.802066 6.694851 2.458285 3.829858 1.397244 4.442552 2.795716 5.834705 0.000000 2.750420 8.050403 4.993460 7.140962 2.367121 2.396676 1.332358 3.679503 3.627007 2.294646 4.771177 2.713428 4.159615 2.418507 6.030338 0.000000 8.122836 2.731042 4.114830 3.682686 7.010722 6.518911 4.219339 7.283911 2.437884 3.790884 2.759983 4.897488 1.387532 6.157199 2.427393 5.533079 0.000000 1.758495 8.781819 5.049880 7.487362 3.044927 3.467240 2.401272 2.432373 4.218851 2.734336 5.148982 2.392476 5.035073 1.412131 6.511206 1.389828 6.403947 0.000000 8.783703 1.753654 3.606658 2.415070 8.071911 7.452078 5.014762 7.544439 2.812913 4.298739 2.389341 5.183677 2.401784 6.551071 1.397146 6.327005 1.392061 7.028895 0.000000 3.121102 8.900470 6.335386 8.308793 1.337130 1.209387 2.382097 4.972042 4.770189 3.635915 5.991107 4.219823 4.985980 3.824854 7.144646 1.508981 6.293882 2.540972 7.251454 0.000000 9.647471 3.697508 3.166644 1.446716 9.974284 9.470894 6.746272 7.462826 4.430898 5.546747 3.150121 5.646136 4.976299 6.980807 2.366889 7.829722 4.544279 7.984556 3.324021 9.117263 0.000000 4.885668 6.678411 2.367734 4.799161 5.969375 6.022852 3.372630 2.633748 2.752559 2.154496 2.846203 1.081644 4.030856 2.146211 4.126770 3.794713 5.016659 3.376696 5.046252 5.300290 4.907794 0.000000 6.398159 4.870802 4.517925 5.239601 4.926200 4.724158 2.573561 6.163013 2.143531 2.689915 3.362605 3.959583 1.082138 4.904737 3.877848 3.760008 2.139824 4.793704 3.381563 4.351137 6.032032 4.491179 0.000000 8.801736 2.870229 5.197151 4.558958 7.340303 6.903980 4.877375 8.175161 3.416872 4.653768 3.842414 5.818748 2.149582 7.012764 3.404864 6.153849 1.082433 7.132341 2.148151 6.727140 5.385428 6.001547 2.470901 0.000000 4.026996 9.064285 4.419603 6.976899 6.284312 6.663277 4.743270 1.009378 5.017329 3.975193 5.182109 2.597793 6.256597 2.043434 6.467465 4.458572 7.358392 3.323984 7.440772 5.833983 6.929288 2.397750 6.507611 8.307226 0.000000 2.625407 10.193943 5.667651 8.307284 5.405527 5.986455 4.783839 1.008735 5.811667 4.480105 6.278931 3.315127 6.925882 2.060978 7.646970 4.035891 8.182363 2.663692 8.488982 5.128634 8.432505 3.627598 6.938664 9.050643 1.713591 0.000000 10.101691 3.298736 3.911184 2.095387 10.209838 9.853822 7.066696 7.960827 4.695069 5.902670 3.598476 6.083663 4.988706 7.443181 2.662124 8.193776 4.379372 8.411484 3.202632 9.447346 1.093710 5.373334 5.998471 5.075780 7.465372 8.956178 0.000000 8.926140 4.535103 2.658500 2.099180 9.521469 9.157125 6.368337 6.561119 4.193569 5.082332 2.957986 4.942079 4.973613 6.210571 2.673691 7.334436 4.831592 7.322589 3.809714 8.707654 1.093258 4.086830 5.979812 5.763109 5.961934 7.524590 1.792108 0.000000 10.477104 4.270917 3.884014 2.036322 10.934026 10.325490 7.676320 8.212478 5.403104 6.480992 4.063003 6.520394 5.976529 7.811759 3.254430 8.737153 5.487142 8.850037 4.187907 10.026184 1.089269 5.743373 7.046181 6.291776 7.608724 9.152734 1.786423 1.785899 0.000000 3.860230 10.318663 8.134984 10.026423 0.973862 2.343782 4.085346 6.261309 6.397099 5.323300 7.702280 5.845083 6.374987 5.289317 8.796408 3.217753 7.623730 3.938524 8.737449 1.898281 10.798471 6.908695 5.534501 7.863561 7.208074 6.249081 11.028164 10.390860 11.752555 0.000000 C13H9Cl2FN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9524,.8567,-.0222;-5.3383,-1.3942,-.2226;-1.5872,1.8229,.8455;-4.1894,1.1595,.8391;4.3222,-2.201,-.6356;3.4651,-2.5214,1.422;1.3646,-.9278,.1201;2.8121,2.9325,-.5894;-.9195,-.245,-.1366;.5258,.0998,-.1147;-1.9149,.6157,.3222;.9785,1.3907,-.3533;-1.3395,-1.4944,-.617;2.3558,1.6777,-.3404;-3.275,.2956,.3135;2.6731,-.6767,.1129;-2.6798,-1.852,-.6488;3.2167,.5849,-.0983;-3.6406,-.9561,-.1883;3.5271,-1.8887,.3932;-4.5976,2.2243,-.0512;.284,2.1945,-.5568;-.5923,-2.1904,-.9751;-2.9813,-2.8185,-1.0316;2.1527,3.6967,-.581;3.7742,3.1717,-.4031;-5.061,1.811,-.9516;-3.7431,2.8499,-.3228;-5.3267,2.8147,.5021;4.8557,-2.9831,-.4073; 0.5576490 0.1212597 0.1033729 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= 532 RedAO= T EigKep= 1.37D-06 NBF= 532 NBsUse= 529 1.00D-06 EigRej= 9.44D-07 NBFU= 529 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= 544 544 544 544 544 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1856.58382567574 -1856.58382568 1 1.850830522589e+03 -8.117565648404e+03 2.540548070269e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774247322 LenY= 3773940960 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9263 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.02D-14 1.08D-09 XBig12= 3.51D+02 8.59D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.02D-14 1.08D-09 XBig12= 6.71D+01 1.25D+00. 90 vectors produced by pass 2 Test12= 4.02D-14 1.08D-09 XBig12= 6.25D-01 7.27D-02. 90 vectors produced by pass 3 Test12= 4.02D-14 1.08D-09 XBig12= 2.83D-03 4.80D-03. 90 vectors produced by pass 4 Test12= 4.02D-14 1.08D-09 XBig12= 9.90D-06 2.65D-04. 87 vectors produced by pass 5 Test12= 4.02D-14 1.08D-09 XBig12= 2.22D-08 1.16D-05. 56 vectors produced by pass 6 Test12= 4.02D-14 1.08D-09 XBig12= 3.67D-11 4.15D-07. 3 vectors produced by pass 7 Test12= 4.02D-14 1.08D-09 XBig12= 6.30D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 596 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.016 21.965 299.761 -4.894 0.403 170.540 418.773 27.510 350.162 -9.252 1.521 207.875 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49420.900S Fri Sep 9 01:24:07 2022 -101.57316 -101.56545 -24.70863 -19.18736 -19.15904 -19.13726 -14.34234 -14.32472 -10.33098 -10.27929 -10.25661 -10.25641 -10.25285 -10.25131 -10.24533 -10.23793 -10.21946 -10.20884 -10.19423 -10.19347 -10.19191 -9.48767 -9.47995 -7.25227 -7.24461 -7.24240 -7.24226 -7.23488 -7.23430 -1.24810 -1.13158 -1.07444 -1.04392 -0.97901 -0.94629 -0.90500 -0.88551 -0.85934 -0.80585 -0.78811 -0.77179 -0.75026 -0.70158 -0.69807 -0.65815 -0.63759 -0.62624 -0.61742 -0.56805 -0.56534 -0.55300 -0.52797 -0.52003 -0.51191 -0.50475 -0.49353 -0.49268 -0.48447 -0.47852 -0.46400 -0.46160 -0.45500 -0.44765 -0.44071 -0.43299 -0.42433 -0.41155 -0.40251 -0.39481 -0.38398 -0.37736 -0.36290 -0.36016 -0.35133 -0.34454 -0.33715 -0.32731 -0.31457 -0.29993 -0.28831 -0.28389 -0.26211 -0.24871 -0.24289 -0.06283 -0.05023 -0.02642 -0.00994 -0.00704 -0.00501 -0.00043 0.00391 0.01323 0.01597 0.02667 0.02871 0.03759 0.04203 0.04556 0.04715 0.05565 0.05665 0.06163 0.06423 0.07336 0.07491 0.07788 0.08531 0.08895 0.09285 0.09583 0.10007 0.10191 0.10331 0.11022 0.11597 0.11763 0.12400 0.12571 0.12771 0.13183 0.14005 0.14272 0.14428 0.14626 0.14850 0.15166 0.15648 0.16385 0.16673 0.17001 0.17421 0.17636 0.17903 0.18473 0.18731 0.19141 0.19389 0.19846 0.20051 0.20407 0.20869 0.21111 0.21505 0.21610 0.21904 0.22027 0.22350 0.22854 0.23118 0.23478 0.23691 0.24364 0.24734 0.25060 0.25469 0.25527 0.25882 0.26254 0.26464 0.26783 0.27023 0.27189 0.28049 0.28237 0.28617 0.29260 0.29592 0.29933 0.30324 0.30521 0.30829 0.31389 0.31575 0.31806 0.32171 0.32880 0.33299 0.33868 0.34226 0.34473 0.34698 0.35321 0.35753 0.36146 0.37121 0.37426 0.38337 0.38376 0.39654 0.39928 0.40411 0.41015 0.41684 0.42931 0.44154 0.44495 0.44792 0.45235 0.45466 0.46590 0.46894 0.47148 0.47808 0.48899 0.49192 0.50535 0.52051 0.52577 0.53990 0.54116 0.54803 0.55000 0.56270 0.56698 0.57779 0.58169 0.59018 0.59857 0.60754 0.60988 0.61713 0.62472 0.63116 0.63550 0.64731 0.64874 0.65889 0.66355 0.66916 0.67675 0.67852 0.69162 0.69417 0.69752 0.70940 0.71688 0.72043 0.73165 0.73807 0.74486 0.74974 0.75566 0.76102 0.78245 0.78765 0.79180 0.80490 0.82121 0.82947 0.83363 0.84803 0.84986 0.85336 0.85910 0.86457 0.86710 0.87039 0.87465 0.88958 0.89392 0.89704 0.91007 0.91022 0.91716 0.92966 0.94119 0.94391 0.94679 0.95170 0.96505 0.97489 0.97549 0.98039 0.98893 0.99768 1.00827 1.01523 1.03396 1.04192 1.05386 1.06293 1.06879 1.08105 1.09481 1.10220 1.10899 1.11875 1.13812 1.15207 1.16158 1.16779 1.17402 1.17912 1.18817 1.19928 1.21780 1.23118 1.24065 1.26478 1.26882 1.27240 1.27646 1.28968 1.30406 1.31759 1.33127 1.33924 1.35847 1.36812 1.38085 1.38890 1.42891 1.43939 1.44490 1.46181 1.47392 1.47781 1.48443 1.50004 1.50598 1.52029 1.52906 1.53618 1.54551 1.55096 1.56931 1.57096 1.57726 1.58477 1.60366 1.60757 1.61692 1.62183 1.62758 1.64696 1.66131 1.66312 1.67453 1.68877 1.70422 1.72124 1.73221 1.74489 1.75287 1.76379 1.76865 1.79446 1.80285 1.81742 1.81998 1.84930 1.85570 1.87485 1.88452 1.89256 1.90412 1.91202 1.92574 1.93632 1.94597 1.94922 1.97335 1.98626 1.98909 2.00473 2.01193 2.03544 2.04227 2.06961 2.08214 2.10935 2.11481 2.13992 2.15565 2.16532 2.18519 2.21087 2.21221 2.22125 2.22737 2.25277 2.26727 2.28071 2.29183 2.31838 2.32017 2.36864 2.38068 2.39594 2.42095 2.43319 2.46810 2.48041 2.51329 2.51876 2.52457 2.53003 2.53895 2.55681 2.57164 2.58277 2.58904 2.59308 2.60991 2.62879 2.63276 2.64434 2.67038 2.67752 2.71722 2.72349 2.73646 2.74748 2.75836 2.76350 2.77904 2.79530 2.80326 2.82544 2.83108 2.83880 2.86330 2.87526 2.88211 2.89946 2.90727 2.92346 2.93716 2.99653 3.00758 3.01495 3.02747 3.04007 3.04982 3.06816 3.08182 3.09068 3.09785 3.12949 3.14989 3.15678 3.17153 3.18334 3.19457 3.21166 3.25587 3.28917 3.29939 3.34487 3.36272 3.37359 3.37574 3.38762 3.39956 3.45531 3.50587 3.58446 3.59297 3.61930 3.67800 3.71798 3.75227 3.78843 3.79816 3.81278 3.81937 3.85622 3.87595 3.92711 3.93782 3.96271 3.97295 3.97821 4.01108 4.05851 4.08224 4.09537 4.11641 4.19617 4.29377 4.46370 4.55185 4.76121 4.82633 4.87470 4.98073 5.02550 5.05936 5.14952 5.15604 5.25451 5.34492 5.39434 5.58518 5.72817 5.83715 6.35317 6.51333 6.76640 9.78700 9.78925 23.47414 23.63587 23.78808 23.86200 23.86832 23.90438 23.91957 23.94895 24.01264 24.02167 24.04149 24.09757 24.15370 25.84767 25.85360 26.17381 26.25577 26.62326 26.70416 35.65125 35.68878 49.85947 49.94994 49.98164 66.81067 215.78038 215.78609 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F O O O N N C C C C C C C C C C C C C H H H H H H H H H 0.388444 0.376734 -0.210607 -0.191453 -0.179432 -0.343302 0.139731 -0.341288 0.796225 0.162850 -0.734708 -0.224845 -0.234917 -1.408302 -0.789296 -0.690886 -0.649278 1.632081 1.222426 -0.359616 -0.311768 0.170355 0.176320 0.181011 0.308691 0.275357 0.169279 0.167821 0.177283 0.325093 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl F O O O N N C C C C C C C C C C C C C 0.388444 0.376734 -0.210607 -0.191453 0.145662 -0.343302 0.139731 0.242760 0.796225 0.162850 -0.734708 -0.054491 -0.058597 -1.408302 -0.789296 -0.690886 -0.468268 1.632081 1.222426 -0.359616 0.202614 -0.00000 6.56726396e-01 2.32415959e+00 -1.93006296e+00 3.97015648e+02 2.19652384e+01 2.99761039e+02 -4.89357031e+00 4.02617350e-01 1.70539775e+02 -6.7069 -5.0204 -0.0015 -0.0010 -0.0009 9.3036 25.5460 31.1225 41.2493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4445 30.7432 41.0090 47.5130 61.1932 87.2177 104.9610 128.7907 143.4645 159.2669 185.1493 202.7505 212.9128 227.9495 249.6209 268.4591 278.4229 306.2380 329.3323 345.3201 355.0669 377.1012 391.2176 425.2693 449.4822 458.4399 510.9719 540.0716 571.8397 580.5777 591.3916 595.4817 628.7743 648.4674 671.2588 684.1672 709.6796 773.7111 781.3560 806.2107 821.3142 833.6859 885.6730 892.5279 940.1951 975.8404 994.4058 1032.3315 1053.0762 1094.5286 1148.0222 1159.4170 1165.7996 1178.4778 1207.3881 1225.1744 1251.9396 1285.8903 1309.1979 1315.7027 1331.4872 1404.3264 1435.9880 1453.7395 1472.5279 1480.5706 1487.3089 1488.9978 1501.6473 1572.6611 1596.5280 1612.5307 1634.9816 1641.9512 1757.2792 3027.1085 3099.5572 3142.8478 3198.8625 3211.6026 3211.6912 3580.2370 3690.0199 3695.9975 6.3421 14.0299 7.8391 3.0927 9.6141 6.5600 6.3347 8.8513 5.5114 1.1761 6.8017 5.4227 10.2916 8.9674 8.5166 7.7925 1.2151 5.4059 9.5894 8.6320 5.3217 6.0339 6.9405 9.0131 1.3360 3.0097 6.1838 2.8959 4.6038 4.9658 1.9438 6.0793 6.3424 5.2469 5.8718 5.2243 5.2718 5.6800 7.1414 7.3805 7.1340 1.5344 6.1418 1.7442 6.7899 1.3480 7.6611 7.3751 5.0997 1.7468 2.8952 2.3036 1.2628 2.5407 1.4469 2.1767 2.0015 3.4889 2.7054 4.6095 3.7111 4.7563 3.4909 4.5151 2.1492 1.0597 1.0529 2.3104 2.8402 8.4377 6.6937 4.2433 7.0891 1.3512 10.7368 1.0307 1.1079 1.1048 1.0895 1.0918 1.0954 1.0466 1.1042 1.0648 0.0022 0.0078 0.0078 0.0041 0.0212 0.0294 0.0411 0.0865 0.0668 0.0176 0.1374 0.1313 0.2749 0.2745 0.3127 0.3309 0.0555 0.2987 0.6128 0.6065 0.3953 0.5055 0.6259 0.9604 0.1590 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0.059708 0.137482 25 0.112903e+01 0.052706 0.121360 26 0.112290e+01 0.050342 0.115916 27 0.109283e+01 0.038551 0.088768 28 0.107970e+01 0.033302 0.076680 29 0.106760e+01 0.028410 0.065416 30 0.106463e+01 0.027199 0.062629 31 0.106114e+01 0.025774 0.059348 32 0.105988e+01 0.025256 0.058154 0.100000e+01 0.000000 0.000000 0.235624e+09 8.372220 19.277748 0.103807e+08 7.016226 16.155457 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6692 5.9074 -4.9057 7.8581 -128.2577 -110.3535 -144.2617 1.1983 1.2755 4.8909 -0.6333 17.2708 -16.6374 1.1983 1.2755 4.8909 100.9966 68.1234 3.4876 38.4875 38.3194 -44.7050 -14.6229 9.7315 -37.1468 27.2542 -9272.8075 -1728.8521 -382.0079 -444.6829 31.6061 -25.2564 62.0681 -25.9098 30.8283 -1542.8391 -1809.5222 -458.0648 65.6411 -69.2905 25.6498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1856.5838257 7.66E-9 8.047E-6 0.2038649 0.2236495 -1856.3601761 -1856.359232 -1856.4305924 -0.45277,13.2294418,-12.7766718,1.036721,-0.8314254,-1.7225796 C01 [X(C13H9Cl2F1N2O3)] -0.6580986 -2.1712497 -2.1001741 -1.1136218 -0.1724214 0.0146875 -0.1945523 -0.1341706 -0.0250811 0.0598731 -0.0221937 -0.0632641 -1.1365077 -0.269967 -0.0176993 -0.2699314 -0.1538796 -0.0100794 0.0076227 -0.0012047 -0.0666463 -0.4268523 -0.2902562 0.1018482 -0.2104565 -1.3200501 0.4248794 0.0424316 0.4248144 -0.3062725 -1.0977139 0.680613 -0.0217977 0.8413121 -1.4403194 -0.0053135 -0.0690728 0.0070736 -0.5932696 -1.0157176 0.3642882 -0.5964175 0.4947919 -0.8272948 0.3637117 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-0.000000061 0.000006792 0.000009630 0.000005722 0.000000813 0.000003312 0.000001361 0.000002164 -0.000002380 -0.000006220 -0.000001269 0.000004367 -0.000013699 -0.000018351 -0.000040554 -0.000004511 0.000011282 0.000008466 0.000001036 0.000000956 -0.000000784 -0.000000605 0.000000595 0.000003268 -0.000001057 0.000001002 0.000005047 0.000002451 0.000002138 -0.000003944 0.000000921 0.000001246 -0.000003178 0.000001047 -0.000000311 -0.000001355 0.000000691 0.000000132 -0.000002383 0.000001236 -0.000000257 -0.000001441 -0.000003861 -0.000000533 0.000004234 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9205,-.8203,-.1128;5.3817,1.3867,-.0979;1.6101,-1.8817,.7112;4.2155,-1.2329,.7661;-4.2727,2.2711,-.4947;-3.4243,2.4337,1.5849;-1.325,.9303,.1782;-2.7872,-2.8593,-.8225;.9571,.2568,-.1179;-.4899,-.0813,-.1283;1.9462,-.6407,.2804;-.9475,-1.3486,-.4641;1.3855,1.5362,-.5024;-2.3262,-1.6288,-.4789;3.3077,-.3277,.3018;-2.6346,.6871,.1463;2.7276,1.8883,-.5014;-3.1831,-.5525,-.1604;3.6818,.9558,-.1041;-3.4842,1.8794,.5117;4.623,-2.2307,-.1989;-.2559,-2.1387,-.7235;.6433,2.2607,-.8113;3.0356,2.879,-.81;-2.1315,-3.6254,-.8677;-3.7513,-3.1067,-.6589;5.0929,-1.7542,-1.064;3.7669,-2.8301,-.5201;5.3465,-2.8643,.3125;-4.8036,3.0369,-.2115; Gaussian 16 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C13H9Cl2FN2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9205,-.8203,-.1128;5.3817,1.3867,-.0979;1.6101,-1.8817,.7112;4.2155,-1.2329,.7661;-4.2727,2.2711,-.4947;-3.4243,2.4337,1.5849;-1.325,.9303,.1782;-2.7872,-2.8593,-.8225;.9571,.2568,-.1179;-.4899,-.0813,-.1283;1.9462,-.6407,.2804;-.9475,-1.3486,-.4641;1.3855,1.5362,-.5024;-2.3262,-1.6288,-.4789;3.3077,-.3277,.3018;-2.6346,.6871,.1463;2.7276,1.8883,-.5014;-3.1831,-.5525,-.1604;3.6818,.9558,-.1041;-3.4842,1.8794,.5117;4.623,-2.2307,-.1989;-.2559,-2.1387,-.7235;.6433,2.2607,-.8113;3.0356,2.879,-.81;-2.1315,-3.6254,-.8677;-3.7513,-3.1067,-.6589;5.0929,-1.7542,-1.064;3.7669,-2.8301,-.5201;5.3465,-2.8643,.3125;-4.8036,3.0369,-.2115; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/ha #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 halauxifen CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 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 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 3 3 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 553 A 532 A 532 862 553 84 84 1869.6316096444 30 30 30 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 -0.0320164948 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.535899 0.000000 6.667337 5.055847 0.000000 9.187369 2.994784 2.685498 0.000000 3.181574 9.702886 7.301116 9.269083 0.000000 3.963485 9.026283 6.688112 8.513559 2.251856 0.000000 4.009599 6.727821 4.099474 5.976738 3.307481 2.940492 0.000000 3.035148 9.234889 4.758534 7.362429 5.351195 5.849559 4.183334 0.000000 5.975491 4.566562 2.384717 3.690176 5.616950 5.180302 2.397750 4.922039 0.000000 4.491805 6.052377 2.890665 4.926104 4.469610 4.227436 1.347066 3.671041 1.486054 0.000000 6.880241 4.006975 1.355951 2.395046 6.910374 6.324218 3.630258 5.342587 1.393687 2.532671 0.000000 4.023276 6.904679 2.864764 5.308786 4.915253 4.963744 2.397558 2.407263 2.514954 1.388599 3.070673 0.000000 6.743144 4.019408 3.633904 4.157645 5.705667 5.319444 2.859513 6.069103 1.402919 2.504673 2.380354 3.710331 0.000000 2.741868 8.285495 4.120035 6.670842 4.358661 4.687097 2.825416 1.358211 3.803436 2.426844 4.450417 1.406934 4.877935 0.000000 8.253369 2.720278 2.337642 1.363432 8.052997 7.388667 4.802066 6.694851 2.458285 3.829858 1.397244 4.442552 2.795716 5.834705 0.000000 2.750420 8.050403 4.993460 7.140962 2.367121 2.396676 1.332358 3.679503 3.627007 2.294646 4.771177 2.713428 4.159615 2.418507 6.030338 0.000000 8.122836 2.731042 4.114830 3.682686 7.010722 6.518911 4.219339 7.283911 2.437884 3.790884 2.759983 4.897488 1.387532 6.157199 2.427393 5.533079 0.000000 1.758495 8.781819 5.049880 7.487362 3.044927 3.467240 2.401272 2.432373 4.218851 2.734336 5.148982 2.392476 5.035073 1.412131 6.511206 1.389828 6.403947 0.000000 8.783703 1.753654 3.606658 2.415070 8.071911 7.452078 5.014762 7.544439 2.812913 4.298739 2.389341 5.183677 2.401784 6.551071 1.397146 6.327005 1.392061 7.028895 0.000000 3.121102 8.900470 6.335386 8.308793 1.337130 1.209387 2.382097 4.972042 4.770189 3.635915 5.991107 4.219823 4.985980 3.824854 7.144646 1.508981 6.293882 2.540972 7.251454 0.000000 9.647471 3.697508 3.166644 1.446716 9.974284 9.470894 6.746272 7.462826 4.430898 5.546747 3.150121 5.646136 4.976299 6.980807 2.366889 7.829722 4.544279 7.984556 3.324021 9.117263 0.000000 4.885668 6.678411 2.367734 4.799161 5.969375 6.022852 3.372630 2.633748 2.752559 2.154496 2.846203 1.081644 4.030856 2.146211 4.126770 3.794713 5.016659 3.376696 5.046252 5.300290 4.907794 0.000000 6.398159 4.870802 4.517925 5.239601 4.926200 4.724158 2.573561 6.163013 2.143531 2.689915 3.362605 3.959583 1.082138 4.904737 3.877848 3.760008 2.139824 4.793704 3.381563 4.351137 6.032032 4.491179 0.000000 8.801736 2.870229 5.197151 4.558958 7.340303 6.903980 4.877375 8.175161 3.416872 4.653768 3.842414 5.818748 2.149582 7.012764 3.404864 6.153849 1.082433 7.132341 2.148151 6.727140 5.385428 6.001547 2.470901 0.000000 4.026996 9.064285 4.419603 6.976899 6.284312 6.663277 4.743270 1.009378 5.017329 3.975193 5.182109 2.597793 6.256597 2.043434 6.467465 4.458572 7.358392 3.323984 7.440772 5.833983 6.929288 2.397750 6.507611 8.307226 0.000000 2.625407 10.193943 5.667651 8.307284 5.405527 5.986455 4.783839 1.008735 5.811667 4.480105 6.278931 3.315127 6.925882 2.060978 7.646970 4.035891 8.182363 2.663692 8.488982 5.128634 8.432505 3.627598 6.938664 9.050643 1.713591 0.000000 10.101691 3.298736 3.911184 2.095387 10.209838 9.853822 7.066696 7.960827 4.695069 5.902670 3.598476 6.083663 4.988706 7.443181 2.662124 8.193776 4.379372 8.411484 3.202632 9.447346 1.093710 5.373334 5.998471 5.075780 7.465372 8.956178 0.000000 8.926140 4.535103 2.658500 2.099180 9.521469 9.157125 6.368337 6.561119 4.193569 5.082332 2.957986 4.942079 4.973613 6.210571 2.673691 7.334436 4.831592 7.322589 3.809714 8.707654 1.093258 4.086830 5.979812 5.763109 5.961934 7.524590 1.792108 0.000000 10.477104 4.270917 3.884014 2.036322 10.934026 10.325490 7.676320 8.212478 5.403104 6.480992 4.063003 6.520394 5.976529 7.811759 3.254430 8.737153 5.487142 8.850037 4.187907 10.026184 1.089269 5.743373 7.046181 6.291776 7.608724 9.152734 1.786423 1.785899 0.000000 3.860230 10.318663 8.134984 10.026423 0.973862 2.343782 4.085346 6.261309 6.397099 5.323300 7.702280 5.845083 6.374987 5.289317 8.796408 3.217753 7.623730 3.938524 8.737449 1.898281 10.798471 6.908695 5.534501 7.863561 7.208074 6.249081 11.028164 10.390860 11.752555 0.000000 C13H9Cl2FN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9524,.8567,-.0222;-5.3383,-1.3942,-.2226;-1.5872,1.8229,.8455;-4.1894,1.1595,.8391;4.3222,-2.201,-.6356;3.4651,-2.5214,1.422;1.3646,-.9278,.1201;2.8121,2.9325,-.5894;-.9195,-.245,-.1366;.5258,.0998,-.1147;-1.9149,.6157,.3222;.9785,1.3907,-.3533;-1.3395,-1.4944,-.617;2.3558,1.6777,-.3404;-3.275,.2956,.3135;2.6731,-.6767,.1129;-2.6798,-1.852,-.6488;3.2167,.5849,-.0983;-3.6406,-.9561,-.1883;3.5271,-1.8887,.3932;-4.5976,2.2243,-.0512;.284,2.1945,-.5568;-.5923,-2.1904,-.9751;-2.9813,-2.8185,-1.0316;2.1527,3.6967,-.581;3.7742,3.1717,-.4031;-5.061,1.811,-.9516;-3.7431,2.8499,-.3228;-5.3267,2.8147,.5021;4.8557,-2.9831,-.4073; 0.5576490 0.1212597 0.1033729 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= 532 RedAO= T EigKep= 1.37D-06 NBF= 532 NBsUse= 529 1.00D-06 EigRej= 9.44D-07 NBFU= 529 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= 544 544 544 544 544 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1856.58382567576 -1856.58382567565 0.000000000116 -1856.58382568 2 1.850830522051e+03 -8.117565647372e+03 2.540548069774e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774247322 LenY= 3773940960 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. PT1063.100S Fri Sep 9 01:25:46 2022 -101.57316 -101.56545 -24.70863 -19.18736 -19.15904 -19.13726 -14.34234 -14.32473 -10.33098 -10.27929 -10.25661 -10.25641 -10.25285 -10.25131 -10.24533 -10.23793 -10.21946 -10.20884 -10.19423 -10.19347 -10.19191 -9.48767 -9.47995 -7.25227 -7.24461 -7.24240 -7.24226 -7.23488 -7.23430 -1.24810 -1.13158 -1.07444 -1.04392 -0.97901 -0.94629 -0.90500 -0.88551 -0.85934 -0.80585 -0.78811 -0.77179 -0.75026 -0.70158 -0.69807 -0.65815 -0.63759 -0.62624 -0.61742 -0.56805 -0.56534 -0.55300 -0.52797 -0.52003 -0.51191 -0.50475 -0.49353 -0.49268 -0.48447 -0.47852 -0.46400 -0.46160 -0.45500 -0.44765 -0.44071 -0.43299 -0.42433 -0.41155 -0.40251 -0.39481 -0.38398 -0.37736 -0.36290 -0.36016 -0.35133 -0.34454 -0.33715 -0.32731 -0.31457 -0.29993 -0.28831 -0.28389 -0.26211 -0.24871 -0.24289 -0.06283 -0.05023 -0.02642 -0.00994 -0.00704 -0.00501 -0.00043 0.00391 0.01323 0.01597 0.02667 0.02871 0.03759 0.04203 0.04556 0.04715 0.05565 0.05665 0.06163 0.06423 0.07336 0.07491 0.07788 0.08531 0.08895 0.09285 0.09583 0.10007 0.10191 0.10331 0.11022 0.11597 0.11763 0.12400 0.12571 0.12771 0.13183 0.14005 0.14272 0.14428 0.14626 0.14850 0.15166 0.15648 0.16385 0.16673 0.17001 0.17421 0.17636 0.17903 0.18473 0.18731 0.19141 0.19389 0.19846 0.20051 0.20407 0.20869 0.21111 0.21505 0.21610 0.21904 0.22027 0.22350 0.22854 0.23118 0.23478 0.23691 0.24364 0.24734 0.25060 0.25469 0.25527 0.25882 0.26254 0.26464 0.26783 0.27023 0.27189 0.28049 0.28237 0.28617 0.29260 0.29592 0.29933 0.30324 0.30521 0.30829 0.31389 0.31575 0.31806 0.32171 0.32880 0.33299 0.33868 0.34226 0.34473 0.34698 0.35321 0.35753 0.36146 0.37121 0.37426 0.38337 0.38376 0.39654 0.39928 0.40411 0.41015 0.41684 0.42931 0.44154 0.44495 0.44792 0.45235 0.45466 0.46590 0.46894 0.47148 0.47808 0.48899 0.49192 0.50535 0.52051 0.52577 0.53990 0.54116 0.54803 0.55000 0.56270 0.56698 0.57779 0.58169 0.59018 0.59857 0.60754 0.60988 0.61713 0.62472 0.63116 0.63550 0.64731 0.64874 0.65889 0.66355 0.66916 0.67675 0.67852 0.69162 0.69417 0.69752 0.70940 0.71688 0.72043 0.73165 0.73807 0.74486 0.74974 0.75566 0.76102 0.78245 0.78765 0.79180 0.80490 0.82121 0.82947 0.83363 0.84803 0.84986 0.85336 0.85910 0.86457 0.86710 0.87039 0.87465 0.88958 0.89392 0.89704 0.91007 0.91022 0.91716 0.92966 0.94119 0.94391 0.94679 0.95170 0.96505 0.97489 0.97549 0.98039 0.98893 0.99768 1.00827 1.01523 1.03396 1.04192 1.05386 1.06293 1.06879 1.08105 1.09481 1.10220 1.10899 1.11875 1.13812 1.15207 1.16158 1.16779 1.17402 1.17912 1.18817 1.19928 1.21780 1.23118 1.24065 1.26478 1.26882 1.27240 1.27646 1.28968 1.30406 1.31759 1.33127 1.33924 1.35847 1.36812 1.38085 1.38890 1.42891 1.43939 1.44490 1.46181 1.47392 1.47781 1.48443 1.50004 1.50598 1.52029 1.52906 1.53618 1.54551 1.55096 1.56931 1.57096 1.57726 1.58477 1.60366 1.60757 1.61692 1.62183 1.62758 1.64696 1.66131 1.66312 1.67453 1.68877 1.70422 1.72124 1.73221 1.74489 1.75287 1.76379 1.76865 1.79446 1.80285 1.81742 1.81998 1.84930 1.85570 1.87485 1.88452 1.89256 1.90412 1.91202 1.92574 1.93632 1.94597 1.94922 1.97335 1.98626 1.98909 2.00473 2.01193 2.03544 2.04227 2.06961 2.08214 2.10935 2.11481 2.13992 2.15565 2.16532 2.18519 2.21087 2.21221 2.22125 2.22737 2.25277 2.26727 2.28071 2.29183 2.31838 2.32017 2.36864 2.38068 2.39594 2.42095 2.43319 2.46810 2.48041 2.51329 2.51876 2.52457 2.53003 2.53895 2.55681 2.57164 2.58277 2.58904 2.59308 2.60991 2.62879 2.63276 2.64434 2.67038 2.67752 2.71722 2.72349 2.73646 2.74748 2.75836 2.76350 2.77904 2.79530 2.80326 2.82544 2.83108 2.83880 2.86330 2.87526 2.88211 2.89946 2.90727 2.92346 2.93716 2.99653 3.00758 3.01495 3.02747 3.04007 3.04982 3.06816 3.08182 3.09068 3.09785 3.12949 3.14989 3.15678 3.17153 3.18334 3.19457 3.21166 3.25587 3.28917 3.29939 3.34487 3.36272 3.37359 3.37574 3.38762 3.39956 3.45531 3.50587 3.58446 3.59297 3.61930 3.67800 3.71798 3.75227 3.78843 3.79816 3.81278 3.81937 3.85622 3.87595 3.92711 3.93782 3.96271 3.97295 3.97821 4.01108 4.05851 4.08224 4.09537 4.11641 4.19617 4.29377 4.46370 4.55185 4.76121 4.82633 4.87470 4.98073 5.02550 5.05936 5.14952 5.15604 5.25451 5.34492 5.39434 5.58518 5.72817 5.83715 6.35317 6.51333 6.76640 9.78700 9.78925 23.47414 23.63587 23.78808 23.86200 23.86832 23.90438 23.91957 23.94895 24.01264 24.02167 24.04149 24.09757 24.15370 25.84767 25.85360 26.17381 26.25577 26.62326 26.70416 35.65125 35.68878 49.85947 49.94994 49.98164 66.81067 215.78038 215.78609 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F O O O N N C C C C C C C C C C C C C H H H H H H H H H 0.388444 0.376734 -0.210607 -0.191453 -0.179432 -0.343302 0.139730 -0.341288 0.796225 0.162850 -0.734708 -0.224845 -0.234917 -1.408302 -0.789296 -0.690886 -0.649278 1.632081 1.222426 -0.359616 -0.311768 0.170355 0.176320 0.181011 0.308691 0.275357 0.169279 0.167821 0.177283 0.325093 -0.00000 1.6692 5.9074 -4.9057 7.8581 -128.2576 -110.3535 -144.2617 1.1983 1.2755 4.8909 -0.6333 17.2708 -16.6374 1.1983 1.2755 4.8909 100.9966 68.1234 3.4876 38.4875 38.3194 -44.7050 -14.6229 9.7315 -37.1468 27.2542 -9272.8072 -1728.8521 -382.0079 -444.6828 31.6060 -25.2563 62.0681 -25.9098 30.8283 -1542.8391 -1809.5222 -458.0648 65.6411 -69.2906 25.6498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 APULGAR 2022-09-09T00:00:00.000 0 Wavefunction halauxifen CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.5838257 RMSD=7.751e-09 Dipole=-0.6580991,-2.1712508,-2.1001745 Quadrupole=-0.4527592,13.2294374,-12.7766782,1.0367253,-0.8314212,-1.7225807 PG=C01 [X(C13H9Cl2F1N2O3)] 0 -4.9204757934 -0.8203376705 -0.112773183 0 5.3816588896 1.3866882011 -0.0979162916 0 1.6100735586 -1.8816575701 0.7111866194 0 4.2154516195 -1.2328941624 0.7660729723 0 -4.2726882652 2.2710923634 -0.4946659477 0 -3.4243408183 2.4336739294 1.5849327994 0 -1.3249835056 0.9302831928 0.1781607402 0 -2.7871637195 -2.8593111488 -0.8224834457 0 0.957123779 0.2568323161 -0.1179047785 0 -0.4899109486 -0.0813088534 -0.1283086526 0 1.9461713098 -0.6406618194 0.2804070443 0 -0.9475359702 -1.3485957337 -0.4641216826 0 1.3854528721 1.5362360977 -0.5024051053 0 -2.326211837 -1.6287673831 -0.478937731 0 3.3077394424 -0.3276670027 0.3017772176 0 -2.6345710687 0.6870950659 0.1462593853 0 2.7275728649 1.8883130787 -0.5013890727 0 -3.1831485061 -0.5525155133 -0.1604182681 0 3.681764577 0.9558461185 -0.1040761256 0 -3.484229023 1.8793808938 0.5117184164 0 4.6229544591 -2.230731558 -0.1989394057 0 -0.2558538181 -2.13868086 -0.7235327323 0 0.6433142712 2.2606917721 -0.8113001409 0 3.035594526 2.8790329885 -0.8100279581 0 -2.1315021596 -3.6254114218 -0.8676816948 0 -3.7513050666 -3.106724118 -0.6588867049 0 5.0928822683 -1.7541757905 -1.0639613932 0 3.7669180719 -2.8301282796 -0.5200912291 0 5.3465105162 -2.864321224 0.3124681108 0 -4.8035674148 3.036858526 -0.2115122559 Gaussian 16 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C13H9Cl2FN2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9205,-.8203,-.1128;5.3817,1.3867,-.0979;1.6101,-1.8817,.7112;4.2155,-1.2329,.7661;-4.2727,2.2711,-.4947;-3.4243,2.4337,1.5849;-1.325,.9303,.1782;-2.7872,-2.8593,-.8225;.9571,.2568,-.1179;-.4899,-.0813,-.1283;1.9462,-.6407,.2804;-.9475,-1.3486,-.4641;1.3855,1.5362,-.5024;-2.3262,-1.6288,-.4789;3.3077,-.3277,.3018;-2.6346,.6871,.1463;2.7276,1.8883,-.5014;-3.1831,-.5525,-.1604;3.6818,.9558,-.1041;-3.4842,1.8794,.5117;4.623,-2.2307,-.1989;-.2559,-2.1387,-.7235;.6433,2.2607,-.8113;3.0356,2.879,-.81;-2.1315,-3.6254,-.8677;-3.7513,-3.1067,-.6589;5.0929,-1.7542,-1.064;3.7669,-2.8301,-.5201;5.3465,-2.8643,.3125;-4.8036,3.0369,-.2115; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/ha #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 halauxifen CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 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 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 3 3 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 553 A 532 A 532 862 553 84 84 1869.6316096444 30 30 30 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 -0.0320164948 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.535899 0.000000 6.667337 5.055847 0.000000 9.187369 2.994784 2.685498 0.000000 3.181574 9.702886 7.301116 9.269083 0.000000 3.963485 9.026283 6.688112 8.513559 2.251856 0.000000 4.009599 6.727821 4.099474 5.976738 3.307481 2.940492 0.000000 3.035148 9.234889 4.758534 7.362429 5.351195 5.849559 4.183334 0.000000 5.975491 4.566562 2.384717 3.690176 5.616950 5.180302 2.397750 4.922039 0.000000 4.491805 6.052377 2.890665 4.926104 4.469610 4.227436 1.347066 3.671041 1.486054 0.000000 6.880241 4.006975 1.355951 2.395046 6.910374 6.324218 3.630258 5.342587 1.393687 2.532671 0.000000 4.023276 6.904679 2.864764 5.308786 4.915253 4.963744 2.397558 2.407263 2.514954 1.388599 3.070673 0.000000 6.743144 4.019408 3.633904 4.157645 5.705667 5.319444 2.859513 6.069103 1.402919 2.504673 2.380354 3.710331 0.000000 2.741868 8.285495 4.120035 6.670842 4.358661 4.687097 2.825416 1.358211 3.803436 2.426844 4.450417 1.406934 4.877935 0.000000 8.253369 2.720278 2.337642 1.363432 8.052997 7.388667 4.802066 6.694851 2.458285 3.829858 1.397244 4.442552 2.795716 5.834705 0.000000 2.750420 8.050403 4.993460 7.140962 2.367121 2.396676 1.332358 3.679503 3.627007 2.294646 4.771177 2.713428 4.159615 2.418507 6.030338 0.000000 8.122836 2.731042 4.114830 3.682686 7.010722 6.518911 4.219339 7.283911 2.437884 3.790884 2.759983 4.897488 1.387532 6.157199 2.427393 5.533079 0.000000 1.758495 8.781819 5.049880 7.487362 3.044927 3.467240 2.401272 2.432373 4.218851 2.734336 5.148982 2.392476 5.035073 1.412131 6.511206 1.389828 6.403947 0.000000 8.783703 1.753654 3.606658 2.415070 8.071911 7.452078 5.014762 7.544439 2.812913 4.298739 2.389341 5.183677 2.401784 6.551071 1.397146 6.327005 1.392061 7.028895 0.000000 3.121102 8.900470 6.335386 8.308793 1.337130 1.209387 2.382097 4.972042 4.770189 3.635915 5.991107 4.219823 4.985980 3.824854 7.144646 1.508981 6.293882 2.540972 7.251454 0.000000 9.647471 3.697508 3.166644 1.446716 9.974284 9.470894 6.746272 7.462826 4.430898 5.546747 3.150121 5.646136 4.976299 6.980807 2.366889 7.829722 4.544279 7.984556 3.324021 9.117263 0.000000 4.885668 6.678411 2.367734 4.799161 5.969375 6.022852 3.372630 2.633748 2.752559 2.154496 2.846203 1.081644 4.030856 2.146211 4.126770 3.794713 5.016659 3.376696 5.046252 5.300290 4.907794 0.000000 6.398159 4.870802 4.517925 5.239601 4.926200 4.724158 2.573561 6.163013 2.143531 2.689915 3.362605 3.959583 1.082138 4.904737 3.877848 3.760008 2.139824 4.793704 3.381563 4.351137 6.032032 4.491179 0.000000 8.801736 2.870229 5.197151 4.558958 7.340303 6.903980 4.877375 8.175161 3.416872 4.653768 3.842414 5.818748 2.149582 7.012764 3.404864 6.153849 1.082433 7.132341 2.148151 6.727140 5.385428 6.001547 2.470901 0.000000 4.026996 9.064285 4.419603 6.976899 6.284312 6.663277 4.743270 1.009378 5.017329 3.975193 5.182109 2.597793 6.256597 2.043434 6.467465 4.458572 7.358392 3.323984 7.440772 5.833983 6.929288 2.397750 6.507611 8.307226 0.000000 2.625407 10.193943 5.667651 8.307284 5.405527 5.986455 4.783839 1.008735 5.811667 4.480105 6.278931 3.315127 6.925882 2.060978 7.646970 4.035891 8.182363 2.663692 8.488982 5.128634 8.432505 3.627598 6.938664 9.050643 1.713591 0.000000 10.101691 3.298736 3.911184 2.095387 10.209838 9.853822 7.066696 7.960827 4.695069 5.902670 3.598476 6.083663 4.988706 7.443181 2.662124 8.193776 4.379372 8.411484 3.202632 9.447346 1.093710 5.373334 5.998471 5.075780 7.465372 8.956178 0.000000 8.926140 4.535103 2.658500 2.099180 9.521469 9.157125 6.368337 6.561119 4.193569 5.082332 2.957986 4.942079 4.973613 6.210571 2.673691 7.334436 4.831592 7.322589 3.809714 8.707654 1.093258 4.086830 5.979812 5.763109 5.961934 7.524590 1.792108 0.000000 10.477104 4.270917 3.884014 2.036322 10.934026 10.325490 7.676320 8.212478 5.403104 6.480992 4.063003 6.520394 5.976529 7.811759 3.254430 8.737153 5.487142 8.850037 4.187907 10.026184 1.089269 5.743373 7.046181 6.291776 7.608724 9.152734 1.786423 1.785899 0.000000 3.860230 10.318663 8.134984 10.026423 0.973862 2.343782 4.085346 6.261309 6.397099 5.323300 7.702280 5.845083 6.374987 5.289317 8.796408 3.217753 7.623730 3.938524 8.737449 1.898281 10.798471 6.908695 5.534501 7.863561 7.208074 6.249081 11.028164 10.390860 11.752555 0.000000 C13H9Cl2FN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9524,.8567,-.0222;-5.3383,-1.3942,-.2226;-1.5872,1.8229,.8455;-4.1894,1.1595,.8391;4.3222,-2.201,-.6356;3.4651,-2.5214,1.422;1.3646,-.9278,.1201;2.8121,2.9325,-.5894;-.9195,-.245,-.1366;.5258,.0998,-.1147;-1.9149,.6157,.3222;.9785,1.3907,-.3533;-1.3395,-1.4944,-.617;2.3558,1.6777,-.3404;-3.275,.2956,.3135;2.6731,-.6767,.1129;-2.6798,-1.852,-.6488;3.2167,.5849,-.0983;-3.6406,-.9561,-.1883;3.5271,-1.8887,.3932;-4.5976,2.2243,-.0512;.284,2.1945,-.5568;-.5923,-2.1904,-.9751;-2.9813,-2.8185,-1.0316;2.1527,3.6967,-.581;3.7742,3.1717,-.4031;-5.061,1.811,-.9516;-3.7431,2.8499,-.3228;-5.3267,2.8147,.5021;4.8557,-2.9831,-.4073; 0.5576490 0.1212597 0.1033729 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= 532 RedAO= T EigKep= 1.37D-06 NBF= 532 NBsUse= 529 1.00D-06 EigRej= 9.44D-07 NBFU= 529 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= 544 544 544 544 544 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1856.58382567576 -1856.58382567576 0.000000000001 -1856.58382568 2 1.850830522051e+03 -8.117565647372e+03 2.540548069774e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774247322 LenY= 3773940960 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 4.2372 292.61 0.0596 0.000 83 85 -0.18728 83 86 0.12992 84 85 0.61985 84 86 0.22011 -1856.42811048 2 Singlet-A 4.5412 273.02 0.4660 0.000 83 85 0.60481 84 85 0.26257 84 86 -0.22183 3 Singlet-A 4.6602 266.05 0.0484 0.000 82 85 0.60358 82 86 -0.11907 83 87 -0.25190 84 87 -0.15037 4 Singlet-A 4.7708 259.88 0.0933 0.000 82 85 0.10474 83 85 0.27801 83 86 0.15379 84 85 -0.15806 84 86 0.57425 5 Singlet-A 4.8207 257.19 0.4306 0.000 83 86 0.66299 84 86 -0.17747 6 Singlet-A 4.9508 250.43 0.0026 0.000 80 85 0.36790 80 86 0.13242 81 85 0.48195 81 86 0.19114 82 86 0.20116 7 Singlet-A 5.1286 241.75 0.0063 0.000 80 85 -0.19507 80 86 0.14720 81 85 -0.21455 81 86 0.15547 82 85 0.20287 82 86 0.55256 8 Singlet-A 5.2404 236.59 0.0053 0.000 78 85 -0.10663 80 85 -0.19053 80 86 0.32825 81 86 0.46171 82 85 -0.12408 82 86 -0.20929 84 87 -0.17136 9 Singlet-A 5.3353 232.39 0.0133 0.000 82 86 -0.10305 83 87 -0.24698 84 87 0.61984 84 90 0.15268 10 Singlet-A 5.3992 229.63 0.0166 0.000 78 85 0.15970 78 86 0.20774 80 85 0.38549 80 86 0.27797 81 85 -0.32175 84 88 0.16136 PT22604.400S Fri Sep 9 01:59:44 2022 -101.57316 -101.56545 -24.70863 -19.18736 -19.15904 -19.13726 -14.34234 -14.32473 -10.33098 -10.27929 -10.25661 -10.25641 -10.25285 -10.25131 -10.24533 -10.23793 -10.21946 -10.20884 -10.19423 -10.19347 -10.19191 -9.48767 -9.47995 -7.25227 -7.24461 -7.24240 -7.24226 -7.23488 -7.23430 -1.24810 -1.13158 -1.07444 -1.04392 -0.97901 -0.94629 -0.90500 -0.88551 -0.85934 -0.80585 -0.78811 -0.77179 -0.75026 -0.70158 -0.69807 -0.65815 -0.63759 -0.62624 -0.61742 -0.56805 -0.56534 -0.55300 -0.52797 -0.52003 -0.51191 -0.50475 -0.49353 -0.49268 -0.48447 -0.47852 -0.46400 -0.46160 -0.45500 -0.44765 -0.44071 -0.43299 -0.42433 -0.41155 -0.40251 -0.39481 -0.38398 -0.37736 -0.36290 -0.36016 -0.35133 -0.34454 -0.33715 -0.32731 -0.31457 -0.29993 -0.28831 -0.28389 -0.26211 -0.24871 -0.24289 -0.06283 -0.05023 -0.02642 -0.00994 -0.00704 -0.00501 -0.00043 0.00391 0.01323 0.01597 0.02667 0.02871 0.03759 0.04203 0.04556 0.04715 0.05565 0.05665 0.06163 0.06423 0.07336 0.07491 0.07788 0.08531 0.08895 0.09285 0.09583 0.10007 0.10191 0.10331 0.11022 0.11597 0.11763 0.12400 0.12571 0.12771 0.13183 0.14005 0.14272 0.14428 0.14626 0.14850 0.15166 0.15648 0.16385 0.16673 0.17001 0.17421 0.17636 0.17903 0.18473 0.18731 0.19141 0.19389 0.19846 0.20051 0.20407 0.20869 0.21111 0.21505 0.21610 0.21904 0.22027 0.22350 0.22854 0.23118 0.23478 0.23691 0.24364 0.24734 0.25060 0.25469 0.25527 0.25882 0.26254 0.26464 0.26783 0.27023 0.27189 0.28049 0.28237 0.28617 0.29260 0.29592 0.29933 0.30324 0.30521 0.30829 0.31389 0.31575 0.31806 0.32171 0.32880 0.33299 0.33868 0.34226 0.34473 0.34698 0.35321 0.35753 0.36146 0.37121 0.37426 0.38337 0.38376 0.39654 0.39928 0.40411 0.41015 0.41684 0.42931 0.44154 0.44495 0.44792 0.45235 0.45466 0.46590 0.46894 0.47148 0.47808 0.48899 0.49192 0.50535 0.52051 0.52577 0.53990 0.54116 0.54803 0.55000 0.56270 0.56698 0.57779 0.58169 0.59018 0.59857 0.60754 0.60988 0.61713 0.62472 0.63116 0.63550 0.64731 0.64874 0.65889 0.66355 0.66916 0.67675 0.67852 0.69162 0.69417 0.69752 0.70940 0.71688 0.72043 0.73165 0.73807 0.74486 0.74974 0.75566 0.76102 0.78245 0.78765 0.79180 0.80490 0.82121 0.82947 0.83363 0.84803 0.84986 0.85336 0.85910 0.86457 0.86710 0.87039 0.87465 0.88958 0.89392 0.89704 0.91007 0.91022 0.91716 0.92966 0.94119 0.94391 0.94679 0.95170 0.96505 0.97489 0.97549 0.98039 0.98893 0.99768 1.00827 1.01523 1.03396 1.04192 1.05386 1.06293 1.06879 1.08105 1.09481 1.10220 1.10899 1.11875 1.13812 1.15207 1.16158 1.16779 1.17402 1.17912 1.18817 1.19928 1.21780 1.23118 1.24065 1.26478 1.26882 1.27240 1.27646 1.28968 1.30406 1.31759 1.33127 1.33924 1.35847 1.36812 1.38085 1.38890 1.42891 1.43939 1.44490 1.46181 1.47392 1.47781 1.48443 1.50004 1.50598 1.52029 1.52906 1.53618 1.54551 1.55096 1.56931 1.57096 1.57726 1.58477 1.60366 1.60757 1.61692 1.62183 1.62758 1.64696 1.66131 1.66312 1.67453 1.68877 1.70422 1.72124 1.73221 1.74489 1.75287 1.76379 1.76865 1.79446 1.80285 1.81742 1.81998 1.84930 1.85570 1.87485 1.88452 1.89256 1.90412 1.91202 1.92574 1.93632 1.94597 1.94922 1.97335 1.98626 1.98909 2.00473 2.01193 2.03544 2.04227 2.06961 2.08214 2.10935 2.11481 2.13992 2.15565 2.16532 2.18519 2.21087 2.21221 2.22125 2.22737 2.25277 2.26727 2.28071 2.29183 2.31838 2.32017 2.36864 2.38068 2.39594 2.42095 2.43319 2.46810 2.48041 2.51329 2.51876 2.52457 2.53003 2.53895 2.55681 2.57164 2.58277 2.58904 2.59308 2.60991 2.62879 2.63276 2.64434 2.67038 2.67752 2.71722 2.72349 2.73646 2.74748 2.75836 2.76350 2.77904 2.79530 2.80326 2.82544 2.83108 2.83880 2.86330 2.87526 2.88211 2.89946 2.90727 2.92346 2.93716 2.99653 3.00758 3.01495 3.02747 3.04007 3.04982 3.06816 3.08182 3.09068 3.09785 3.12949 3.14989 3.15678 3.17153 3.18334 3.19457 3.21166 3.25587 3.28917 3.29939 3.34487 3.36272 3.37359 3.37574 3.38762 3.39956 3.45531 3.50587 3.58446 3.59297 3.61930 3.67800 3.71798 3.75227 3.78843 3.79816 3.81278 3.81937 3.85622 3.87595 3.92711 3.93782 3.96271 3.97295 3.97821 4.01108 4.05851 4.08224 4.09537 4.11641 4.19617 4.29377 4.46370 4.55185 4.76121 4.82633 4.87470 4.98073 5.02550 5.05936 5.14952 5.15604 5.25451 5.34492 5.39434 5.58518 5.72817 5.83715 6.35317 6.51333 6.76640 9.78700 9.78925 23.47414 23.63587 23.78808 23.86200 23.86832 23.90438 23.91957 23.94895 24.01264 24.02167 24.04149 24.09757 24.15370 25.84767 25.85360 26.17381 26.25577 26.62326 26.70416 35.65125 35.68878 49.85947 49.94994 49.98164 66.81067 215.78038 215.78609 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F O O O N N C C C C C C C C C C C C C H H H H H H H H H 0.388444 0.376734 -0.210607 -0.191453 -0.179432 -0.343302 0.139730 -0.341288 0.796225 0.162850 -0.734708 -0.224845 -0.234917 -1.408302 -0.789296 -0.690886 -0.649278 1.632081 1.222426 -0.359616 -0.311768 0.170355 0.176320 0.181011 0.308691 0.275357 0.169279 0.167821 0.177283 0.325093 -0.00000 1.6692 5.9074 -4.9057 7.8581 -128.2576 -110.3535 -144.2617 1.1983 1.2755 4.8909 -0.6333 17.2708 -16.6374 1.1983 1.2755 4.8909 100.9966 68.1234 3.4876 38.4875 38.3194 -44.7050 -14.6229 9.7315 -37.1468 27.2542 -9272.8072 -1728.8521 -382.0079 -444.6828 31.6060 -25.2563 62.0681 -25.9098 30.8283 -1542.8391 -1809.5222 -458.0648 65.6411 -69.2906 25.6498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 APULGAR 2022-09-09T00:00:00.000 0 Electronic spectrum halauxifen CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.5838257 RMSD=7.769e-09 PG=C01 [X(C13H9Cl2F1N2O3)] 0 -4.9204757934 -0.8203376705 -0.112773183 0 5.3816588896 1.3866882011 -0.0979162916 0 1.6100735586 -1.8816575701 0.7111866194 0 4.2154516195 -1.2328941624 0.7660729723 0 -4.2726882652 2.2710923634 -0.4946659477 0 -3.4243408183 2.4336739294 1.5849327994 0 -1.3249835056 0.9302831928 0.1781607402 0 -2.7871637195 -2.8593111488 -0.8224834457 0 0.957123779 0.2568323161 -0.1179047785 0 -0.4899109486 -0.0813088534 -0.1283086526 0 1.9461713098 -0.6406618194 0.2804070443 0 -0.9475359702 -1.3485957337 -0.4641216826 0 1.3854528721 1.5362360977 -0.5024051053 0 -2.326211837 -1.6287673831 -0.478937731 0 3.3077394424 -0.3276670027 0.3017772176 0 -2.6345710687 0.6870950659 0.1462593853 0 2.7275728649 1.8883130787 -0.5013890727 0 -3.1831485061 -0.5525155133 -0.1604182681 0 3.681764577 0.9558461185 -0.1040761256 0 -3.484229023 1.8793808938 0.5117184164 0 4.6229544591 -2.230731558 -0.1989394057 0 -0.2558538181 -2.13868086 -0.7235327323 0 0.6433142712 2.2606917721 -0.8113001409 0 3.035594526 2.8790329885 -0.8100279581 0 -2.1315021596 -3.6254114218 -0.8676816948 0 -3.7513050666 -3.106724118 -0.6588867049 0 5.0928822683 -1.7541757905 -1.0639613932 0 3.7669180719 -2.8301282796 -0.5200912291 0 5.3465105162 -2.864321224 0.3124681108 0 -4.8035674148 3.036858526 -0.2115122559 Gaussian 16 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C13H9Cl2FN2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9205,-.8203,-.1128;5.3817,1.3867,-.0979;1.6101,-1.8817,.7112;4.2155,-1.2329,.7661;-4.2727,2.2711,-.4947;-3.4243,2.4337,1.5849;-1.325,.9303,.1782;-2.7872,-2.8593,-.8225;.9571,.2568,-.1179;-.4899,-.0813,-.1283;1.9462,-.6407,.2804;-.9475,-1.3486,-.4641;1.3855,1.5362,-.5024;-2.3262,-1.6288,-.4789;3.3077,-.3277,.3018;-2.6346,.6871,.1463;2.7276,1.8883,-.5014;-3.1831,-.5525,-.1604;3.6818,.9558,-.1041;-3.4842,1.8794,.5117;4.623,-2.2307,-.1989;-.2559,-2.1387,-.7235;.6433,2.2607,-.8113;3.0356,2.879,-.81;-2.1315,-3.6254,-.8677;-3.7513,-3.1067,-.6589;5.0929,-1.7542,-1.064;3.7669,-2.8301,-.5201;5.3465,-2.8643,.3125;-4.8036,3.0369,-.2115; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/ha #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 halauxifen CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 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 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 3 3 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1042 A 916 A 916 1351 1042 84 84 1869.6316096444 30 30 30 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 -0.0320164948 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.535899 0.000000 6.667337 5.055847 0.000000 9.187369 2.994784 2.685498 0.000000 3.181574 9.702886 7.301116 9.269083 0.000000 3.963485 9.026283 6.688112 8.513559 2.251856 0.000000 4.009599 6.727821 4.099474 5.976738 3.307481 2.940492 0.000000 3.035148 9.234889 4.758534 7.362429 5.351195 5.849559 4.183334 0.000000 5.975491 4.566562 2.384717 3.690176 5.616950 5.180302 2.397750 4.922039 0.000000 4.491805 6.052377 2.890665 4.926104 4.469610 4.227436 1.347066 3.671041 1.486054 0.000000 6.880241 4.006975 1.355951 2.395046 6.910374 6.324218 3.630258 5.342587 1.393687 2.532671 0.000000 4.023276 6.904679 2.864764 5.308786 4.915253 4.963744 2.397558 2.407263 2.514954 1.388599 3.070673 0.000000 6.743144 4.019408 3.633904 4.157645 5.705667 5.319444 2.859513 6.069103 1.402919 2.504673 2.380354 3.710331 0.000000 2.741868 8.285495 4.120035 6.670842 4.358661 4.687097 2.825416 1.358211 3.803436 2.426844 4.450417 1.406934 4.877935 0.000000 8.253369 2.720278 2.337642 1.363432 8.052997 7.388667 4.802066 6.694851 2.458285 3.829858 1.397244 4.442552 2.795716 5.834705 0.000000 2.750420 8.050403 4.993460 7.140962 2.367121 2.396676 1.332358 3.679503 3.627007 2.294646 4.771177 2.713428 4.159615 2.418507 6.030338 0.000000 8.122836 2.731042 4.114830 3.682686 7.010722 6.518911 4.219339 7.283911 2.437884 3.790884 2.759983 4.897488 1.387532 6.157199 2.427393 5.533079 0.000000 1.758495 8.781819 5.049880 7.487362 3.044927 3.467240 2.401272 2.432373 4.218851 2.734336 5.148982 2.392476 5.035073 1.412131 6.511206 1.389828 6.403947 0.000000 8.783703 1.753654 3.606658 2.415070 8.071911 7.452078 5.014762 7.544439 2.812913 4.298739 2.389341 5.183677 2.401784 6.551071 1.397146 6.327005 1.392061 7.028895 0.000000 3.121102 8.900470 6.335386 8.308793 1.337130 1.209387 2.382097 4.972042 4.770189 3.635915 5.991107 4.219823 4.985980 3.824854 7.144646 1.508981 6.293882 2.540972 7.251454 0.000000 9.647471 3.697508 3.166644 1.446716 9.974284 9.470894 6.746272 7.462826 4.430898 5.546747 3.150121 5.646136 4.976299 6.980807 2.366889 7.829722 4.544279 7.984556 3.324021 9.117263 0.000000 4.885668 6.678411 2.367734 4.799161 5.969375 6.022852 3.372630 2.633748 2.752559 2.154496 2.846203 1.081644 4.030856 2.146211 4.126770 3.794713 5.016659 3.376696 5.046252 5.300290 4.907794 0.000000 6.398159 4.870802 4.517925 5.239601 4.926200 4.724158 2.573561 6.163013 2.143531 2.689915 3.362605 3.959583 1.082138 4.904737 3.877848 3.760008 2.139824 4.793704 3.381563 4.351137 6.032032 4.491179 0.000000 8.801736 2.870229 5.197151 4.558958 7.340303 6.903980 4.877375 8.175161 3.416872 4.653768 3.842414 5.818748 2.149582 7.012764 3.404864 6.153849 1.082433 7.132341 2.148151 6.727140 5.385428 6.001547 2.470901 0.000000 4.026996 9.064285 4.419603 6.976899 6.284312 6.663277 4.743270 1.009378 5.017329 3.975193 5.182109 2.597793 6.256597 2.043434 6.467465 4.458572 7.358392 3.323984 7.440772 5.833983 6.929288 2.397750 6.507611 8.307226 0.000000 2.625407 10.193943 5.667651 8.307284 5.405527 5.986455 4.783839 1.008735 5.811667 4.480105 6.278931 3.315127 6.925882 2.060978 7.646970 4.035891 8.182363 2.663692 8.488982 5.128634 8.432505 3.627598 6.938664 9.050643 1.713591 0.000000 10.101691 3.298736 3.911184 2.095387 10.209838 9.853822 7.066696 7.960827 4.695069 5.902670 3.598476 6.083663 4.988706 7.443181 2.662124 8.193776 4.379372 8.411484 3.202632 9.447346 1.093710 5.373334 5.998471 5.075780 7.465372 8.956178 0.000000 8.926140 4.535103 2.658500 2.099180 9.521469 9.157125 6.368337 6.561119 4.193569 5.082332 2.957986 4.942079 4.973613 6.210571 2.673691 7.334436 4.831592 7.322589 3.809714 8.707654 1.093258 4.086830 5.979812 5.763109 5.961934 7.524590 1.792108 0.000000 10.477104 4.270917 3.884014 2.036322 10.934026 10.325490 7.676320 8.212478 5.403104 6.480992 4.063003 6.520394 5.976529 7.811759 3.254430 8.737153 5.487142 8.850037 4.187907 10.026184 1.089269 5.743373 7.046181 6.291776 7.608724 9.152734 1.786423 1.785899 0.000000 3.860230 10.318663 8.134984 10.026423 0.973862 2.343782 4.085346 6.261309 6.397099 5.323300 7.702280 5.845083 6.374987 5.289317 8.796408 3.217753 7.623730 3.938524 8.737449 1.898281 10.798471 6.908695 5.534501 7.863561 7.208074 6.249081 11.028164 10.390860 11.752555 0.000000 C13H9Cl2FN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.0551031999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;7;8;4;5;6;22;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9524,.8567,-.0222;-5.3383,-1.3942,-.2226;-1.5872,1.8229,.8455;-4.1894,1.1595,.8391;4.3222,-2.201,-.6356;3.4651,-2.5214,1.422;1.3646,-.9278,.1201;2.8121,2.9325,-.5894;-.9195,-.245,-.1366;.5258,.0998,-.1147;-1.9149,.6157,.3222;.9785,1.3907,-.3533;-1.3395,-1.4944,-.617;2.3558,1.6777,-.3404;-3.275,.2956,.3135;2.6731,-.6767,.1129;-2.6798,-1.852,-.6488;3.2167,.5849,-.0983;-3.6406,-.9561,-.1883;3.5271,-1.8887,.3932;-4.5976,2.2243,-.0512;.284,2.1945,-.5568;-.5923,-2.1904,-.9751;-2.9813,-2.8185,-1.0316;2.1527,3.6967,-.581;3.7742,3.1717,-.4031;-5.061,1.811,-.9516;-3.7431,2.8499,-.3228;-5.3267,2.8147,.5021;4.8557,-2.9831,-.4073; 0.5576490 0.1212597 0.1033729 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= 916 RedAO= T EigKep= 1.36D-06 NBF= 916 NBsUse= 911 1.00D-06 EigRej= 8.17D-07 NBFU= 911 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= 1023 1023 1023 1023 1023 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1856.58705802318 -1856.65855712552 -0.071499102341 -1856.65845872595 0.000098399570 -1856.65902551299 -0.000566787045 -1856.65910496985 -0.000079456856 -1856.65910982484 -0.000004854989 -1856.65911087978 -0.000001054943 -1856.65911091769 -0.000000037903 -1856.65911092397 -0.000000006281 -1856.65911092430 -0.000000000333 -1856.65911092492 -0.000000000617 -1856.65911092465 0.000000000266 -1856.65911092 12 1.850473712200e+03 -8.117731919018e+03 2.540995866022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772676198 LenY= 3771589392 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. PT23485.500S Fri Sep 9 02:34:05 2022 -101.57054 -101.56304 -24.70778 -19.18642 -19.15827 -19.13510 -14.34069 -14.32273 -10.32724 -10.27626 -10.25394 -10.25335 -10.25006 -10.24848 -10.24252 -10.23533 -10.21730 -10.20630 -10.19177 -10.19115 -10.18949 -9.48517 -9.47767 -7.24905 -7.24159 -7.24033 -7.24010 -7.23299 -7.23243 -1.24439 -1.12739 -1.07078 -1.03994 -0.97536 -0.94332 -0.90138 -0.88180 -0.85611 -0.80290 -0.78522 -0.76895 -0.74734 -0.69938 -0.69525 -0.65544 -0.63497 -0.62335 -0.61472 -0.56538 -0.56268 -0.55045 -0.52565 -0.51742 -0.51008 -0.50290 -0.49189 -0.49026 -0.48215 -0.47611 -0.46303 -0.45921 -0.45271 -0.44631 -0.43948 -0.43123 -0.42252 -0.40919 -0.40124 -0.39278 -0.38201 -0.37616 -0.36182 -0.35926 -0.35004 -0.34362 -0.33582 -0.32613 -0.31316 -0.29889 -0.28699 -0.28255 -0.26069 -0.24754 -0.24189 -0.06247 -0.04937 -0.02568 -0.00963 -0.00649 -0.00544 -0.00093 0.00259 0.01214 0.01380 0.02535 0.02772 0.03561 0.04065 0.04395 0.04542 0.05430 0.05545 0.06103 0.06308 0.07199 0.07344 0.07648 0.08332 0.08739 0.09104 0.09398 0.09826 0.10039 0.10153 0.10893 0.11342 0.11612 0.12230 0.12310 0.12462 0.12934 0.13607 0.13998 0.14039 0.14302 0.14435 0.14833 0.15405 0.16038 0.16255 0.16602 0.16944 0.17261 0.17439 0.17888 0.18256 0.18693 0.18910 0.19246 0.19370 0.19829 0.20184 0.20460 0.20982 0.21008 0.21360 0.21512 0.21733 0.22085 0.22291 0.22432 0.22781 0.23505 0.23615 0.24340 0.24500 0.24769 0.24973 0.25328 0.25364 0.25695 0.26002 0.26262 0.26632 0.27102 0.27377 0.27630 0.28365 0.28502 0.28740 0.29246 0.29538 0.29946 0.30047 0.30282 0.30604 0.31061 0.31372 0.31783 0.32164 0.32619 0.32908 0.33506 0.33577 0.33972 0.34472 0.34784 0.34961 0.35079 0.35455 0.36002 0.36412 0.37197 0.37675 0.37898 0.38418 0.38920 0.39040 0.39529 0.39886 0.40144 0.40436 0.40979 0.41142 0.41408 0.41675 0.41922 0.43440 0.43517 0.44128 0.44547 0.45020 0.45371 0.45962 0.46310 0.46614 0.47164 0.48095 0.48203 0.48411 0.48964 0.49372 0.50103 0.50659 0.50769 0.51667 0.52225 0.52685 0.53283 0.53618 0.53938 0.54406 0.55290 0.55962 0.56277 0.56657 0.57050 0.57078 0.57305 0.57846 0.58386 0.58810 0.59168 0.59929 0.60495 0.60633 0.61300 0.62142 0.62198 0.62527 0.63055 0.63428 0.64109 0.64621 0.64692 0.64946 0.65595 0.66054 0.66474 0.66519 0.67237 0.67914 0.68405 0.68509 0.69353 0.69775 0.70111 0.71048 0.71191 0.71645 0.71974 0.72357 0.72759 0.73158 0.74016 0.74597 0.74750 0.75663 0.76355 0.77250 0.77728 0.78387 0.79010 0.79787 0.80476 0.81011 0.81913 0.82105 0.82581 0.83078 0.84264 0.84943 0.85351 0.85841 0.86335 0.86914 0.87486 0.87784 0.88336 0.90167 0.90916 0.91238 0.91603 0.92821 0.92886 0.93516 0.94455 0.95512 0.95578 0.96694 0.97495 0.98166 0.98964 0.99467 1.00169 1.00405 1.01753 1.02210 1.02476 1.04259 1.04350 1.05007 1.06248 1.06314 1.07011 1.07913 1.08391 1.08737 1.09835 1.10078 1.10577 1.11390 1.11717 1.12001 1.12315 1.12945 1.13258 1.13917 1.14192 1.14828 1.15363 1.15903 1.16168 1.16520 1.17024 1.17331 1.18392 1.18677 1.18969 1.20157 1.20617 1.20852 1.21645 1.22216 1.23070 1.23441 1.23521 1.24227 1.25776 1.26022 1.26584 1.26946 1.27441 1.28350 1.28691 1.29030 1.30204 1.30868 1.31056 1.31491 1.31863 1.32286 1.32727 1.33442 1.34163 1.34623 1.35005 1.35706 1.36339 1.36764 1.36967 1.37581 1.38564 1.39150 1.39502 1.39625 1.40954 1.41869 1.42326 1.42522 1.42891 1.43612 1.44147 1.44431 1.44934 1.46117 1.46490 1.46863 1.47008 1.48075 1.48319 1.48813 1.49383 1.50255 1.50994 1.51328 1.52196 1.52951 1.53189 1.53459 1.54792 1.55390 1.56415 1.56829 1.58061 1.58707 1.58995 1.59433 1.61259 1.61809 1.62658 1.63255 1.63986 1.64741 1.65269 1.66917 1.67356 1.68783 1.69973 1.71221 1.72440 1.73749 1.74229 1.75412 1.76732 1.77320 1.78536 1.79850 1.80737 1.82112 1.84123 1.84778 1.86209 1.86668 1.86850 1.89154 1.89552 1.90379 1.91338 1.92164 1.93392 1.94118 1.95354 1.96052 1.97936 1.98660 1.98880 2.00003 2.00842 2.01577 2.02451 2.02875 2.03823 2.05793 2.06875 2.08054 2.08358 2.09829 2.10431 2.10762 2.12159 2.13083 2.13402 2.13909 2.15692 2.16374 2.17767 2.19197 2.19362 2.20292 2.20835 2.21909 2.22103 2.22633 2.24136 2.25223 2.26224 2.27380 2.28909 2.29586 2.31459 2.31689 2.32675 2.34232 2.35837 2.36731 2.37324 2.38146 2.39422 2.40042 2.41198 2.41988 2.43871 2.44642 2.45915 2.46292 2.46932 2.50083 2.52975 2.54959 2.55101 2.56712 2.58720 2.59972 2.62761 2.64387 2.64807 2.66097 2.67607 2.69419 2.70252 2.72666 2.73264 2.73508 2.75435 2.76187 2.77146 2.79131 2.79658 2.80609 2.81742 2.82453 2.83477 2.83736 2.85062 2.85117 2.86054 2.87402 2.88560 2.89001 2.89621 2.90666 2.91702 2.92151 2.93207 2.93343 2.94047 2.94614 2.96116 2.96702 2.97058 2.97975 2.99055 2.99451 3.01035 3.01914 3.02334 3.03942 3.04877 3.05394 3.06380 3.08255 3.09586 3.11099 3.11948 3.12275 3.13492 3.13762 3.14223 3.15173 3.17113 3.17222 3.17661 3.19331 3.20220 3.21168 3.22677 3.24203 3.24799 3.26699 3.27145 3.27603 3.28885 3.29227 3.30479 3.31388 3.31925 3.32530 3.33103 3.34592 3.36133 3.36539 3.37252 3.38582 3.39337 3.40321 3.40893 3.41787 3.43489 3.43985 3.45161 3.45815 3.46485 3.47150 3.48342 3.49657 3.50716 3.51430 3.53173 3.53756 3.54887 3.55536 3.56986 3.58364 3.59539 3.59893 3.60720 3.61789 3.62575 3.64585 3.65823 3.66948 3.67506 3.68930 3.70004 3.72716 3.73201 3.74546 3.75338 3.75753 3.78994 3.79934 3.80380 3.83577 3.83927 3.84475 3.85652 3.87467 3.90076 3.92968 3.94495 3.96181 3.97909 3.98690 4.01055 4.02614 4.04482 4.05879 4.06281 4.07451 4.10314 4.11035 4.12011 4.13423 4.14206 4.16462 4.17656 4.18793 4.20635 4.21280 4.22112 4.23544 4.25389 4.26840 4.27619 4.28756 4.29283 4.30401 4.31720 4.32578 4.34243 4.34867 4.35847 4.36586 4.37529 4.39126 4.39578 4.40575 4.41631 4.43159 4.44273 4.45314 4.46235 4.46839 4.48706 4.52336 4.53482 4.54159 4.54574 4.55498 4.56789 4.58134 4.60939 4.62536 4.64704 4.67364 4.68525 4.70363 4.74690 4.76392 4.76940 4.78942 4.80969 4.81039 4.81991 4.86722 4.87630 4.94448 4.95529 4.96063 4.97957 4.99878 5.03379 5.05497 5.06610 5.09656 5.10191 5.10878 5.12069 5.14294 5.16425 5.18479 5.18724 5.20797 5.22010 5.22859 5.25357 5.26967 5.28342 5.28552 5.30291 5.31733 5.34862 5.37016 5.40014 5.40934 5.43315 5.46324 5.48984 5.49533 5.51504 5.52822 5.56299 5.59207 5.61965 5.64047 5.65203 5.67884 5.70876 5.72882 5.73587 5.74674 5.81011 5.82346 5.84708 5.86142 5.87528 5.89332 5.93251 6.00455 6.01775 6.03310 6.10048 6.15578 6.22368 6.32873 6.34318 6.36771 6.38109 6.39144 6.47366 6.50900 6.52164 6.63776 6.65786 6.71925 6.75240 6.75978 6.80532 6.87744 6.90176 6.93532 6.95060 6.95418 7.03496 7.10372 7.14755 7.14839 7.15671 7.17930 7.18910 7.22406 7.24526 7.26345 7.28266 7.29735 7.30663 7.30904 7.31808 7.32522 7.34316 7.35124 7.37987 7.41646 7.43108 7.44363 7.45164 7.46398 7.48532 7.51306 7.52608 7.53655 7.55628 7.57214 7.59723 7.61651 7.62397 7.63169 7.65256 7.66154 7.71336 7.72976 7.75760 7.78954 7.84819 7.87759 7.91363 7.93375 7.94544 7.95337 7.95602 7.97756 7.98654 8.03569 8.05903 8.08725 8.12650 8.18561 8.21296 8.26151 8.30125 8.31497 8.32764 8.38739 8.44796 8.46552 8.51548 8.57718 8.71964 8.84634 9.01622 9.35058 10.05936 10.07426 10.28556 10.41893 10.46955 10.53247 10.72355 10.72931 11.07845 11.19032 11.24208 11.54110 14.35197 14.37420 14.39601 14.44699 14.46297 14.47687 14.48718 14.63176 14.67004 14.72484 14.86076 14.89182 15.03268 15.08517 15.21988 19.35639 19.39237 19.40538 19.51357 19.74898 24.10880 24.29323 24.36423 24.83772 24.93514 24.97098 25.04711 25.19963 25.33782 25.38588 25.41921 25.63603 25.76445 26.11896 26.15258 27.10671 27.14992 28.27421 28.49852 36.09131 36.33293 50.17544 50.24942 50.46619 67.04373 216.06513 216.08741 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F O O O N N C C C C C C C C C C C C C H H H H H H H H H -0.381145 -0.354477 -0.593942 -0.657315 -0.521196 -0.791171 -1.168214 -0.887920 0.957354 0.265712 -0.369154 -0.364187 -0.253330 0.151038 0.334370 -0.097158 -0.572338 1.639888 1.224207 0.859239 -0.222866 0.161262 0.175916 0.164487 0.255928 0.245557 0.166018 0.167301 0.162185 0.303951 -0.00000 1.6381 5.9656 -4.7823 7.8194 -128.1942 -110.4997 -143.2524 1.2072 0.2287 4.9877 -0.8788 16.8157 -15.9370 1.2072 0.2287 4.9877 100.4283 68.6012 3.8059 38.4081 38.5771 -43.4723 -14.3325 9.9875 -36.4695 26.9686 -9268.2551 -1731.3765 -378.8490 -443.2446 10.7001 -20.6904 61.2527 -28.4846 30.7908 -1550.1725 -1796.7404 -455.1511 68.4382 -72.3682 24.7121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 APULGAR 2022-09-09T00:00:00.000 0 Single Point halauxifen CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.6591109 RMSD=5.125e-09 Dipole=-0.6461851,-2.1977498,-2.0534069 Quadrupole=-0.6429358,12.9070311,-12.2640953,0.9854882,-0.0587319,-1.861478 PG=C01[X(C13H9Cl2F1N2O3)] 0 -4.9204757934 -0.8203376705 -0.112773183 0 5.3816588896 1.3866882011 -0.0979162916 0 1.6100735586 -1.8816575701 0.7111866194 0 4.2154516195 -1.2328941624 0.7660729723 0 -4.2726882652 2.2710923634 -0.4946659477 0 -3.4243408183 2.4336739294 1.5849327994 0 -1.3249835056 0.9302831928 0.1781607402 0 -2.7871637195 -2.8593111488 -0.8224834457 0 0.957123779 0.2568323161 -0.1179047785 0 -0.4899109486 -0.0813088534 -0.1283086526 0 1.9461713098 -0.6406618194 0.2804070443 0 -0.9475359702 -1.3485957337 -0.4641216826 0 1.3854528721 1.5362360977 -0.5024051053 0 -2.326211837 -1.6287673831 -0.478937731 0 3.3077394424 -0.3276670027 0.3017772176 0 -2.6345710687 0.6870950659 0.1462593853 0 2.7275728649 1.8883130787 -0.5013890727 0 -3.1831485061 -0.5525155133 -0.1604182681 0 3.681764577 0.9558461185 -0.1040761256 0 -3.484229023 1.8793808938 0.5117184164 0 4.6229544591 -2.230731558 -0.1989394057 0 -0.2558538181 -2.13868086 -0.7235327323 0 0.6433142712 2.2606917721 -0.8113001409 0 3.035594526 2.8790329885 -0.8100279581 0 -2.1315021596 -3.6254114218 -0.8676816948 0 -3.7513050666 -3.106724118 -0.6588867049 0 5.0928822683 -1.7541757905 -1.0639613932 0 3.7669180719 -2.8301282796 -0.5200912291 0 5.3465105162 -2.864321224 0.3124681108 0 -4.8035674148 3.036858526 -0.2115122559