Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization propyzamide CONF1 octanol EM64L-G16RevC.01 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 66 66 434 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C12H11Cl2NO)] C1[X(C12H11Cl2NO)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 245.0404999999999 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8286,-2.0648,-.4383;-2.3724,3.0617,.1944;1.3096,-1.8984,.9544;2.0656,-.0255,-.0812;3.5094,-.29,-.0125;3.8891,-1.5474,-.8042;3.9954,-.3854,1.438;1.106,-.8278,.4016;-.2992,-.3377,.2067;4.1595,.8656,-.6425;-.6286,1.0117,.262;-1.2889,-1.2941,.0083;-2.5983,-.8828,-.1607;-1.9532,1.387,.1072;-2.9546,.4559,-.1104;4.7021,1.8011,-1.164;1.7822,.7806,-.6169;3.4501,-2.4378,-.3587;3.553,-1.4719,-1.8381;4.9721,-1.6707,-.8057;5.0797,-.4943,1.4553;3.7336,.5133,1.996;3.564,-1.2477,1.9422;.1231,1.7664,.4523;-1.0364,-2.3453,-.0251;-3.9841,.7633,-.2331;5.1915,2.6307,-1.6238; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4807349/Gau-8345.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4807349/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/propyzamide/gaussian/octanol/ #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 propyzamide CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 14 15 16 13 14 8 5 8 17 6 7 10 18 19 20 21 22 23 9 11 12 16 14 24 13 25 15 15 26 27 1.7285 1.7285 1.222 1.4694 1.3408 1.0085 1.5337 1.5328 1.468 1.0881 1.0898 1.0899 1.0899 1.0898 1.0881 1.501 1.3901 1.3905 1.2006 1.3855 1.082 1.3829 1.0815 1.3862 1.3846 1.0814 1.0674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 4 6 6 7 5 5 5 18 18 19 5 5 5 21 21 22 3 3 4 8 8 11 9 9 14 9 9 13 1 1 12 2 2 11 13 13 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 17 17 6 7 10 7 10 10 18 19 20 19 20 20 21 22 23 22 23 23 4 9 9 11 12 12 14 24 24 13 25 25 12 15 15 11 15 15 14 26 26 125.3557 116.4141 117.9332 111.5175 111.532 105.8651 111.0371 108.3134 108.3395 111.074 110.8885 109.8439 108.7025 107.9965 108.2425 109.6784 110.9189 111.228 108.2538 107.9341 108.7305 124.605 120.0552 115.3345 122.2491 117.4045 120.3139 119.014 121.2955 119.6651 119.1256 120.4465 120.4241 119.3476 118.9002 121.752 119.2516 118.9522 121.7956 117.9837 121.0066 121.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 5 10 5 10 10 16 10 16 16 27 16 27 2 2 2 2 -1 -1 -2 -2 180.6878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.372 180.3235 179.744 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 8 8 8 17 17 17 5 5 17 17 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 3 3 4 4 8 8 12 12 8 8 11 11 9 9 24 24 9 9 25 25 1 1 12 12 2 2 11 11 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 6 7 10 6 7 10 3 9 3 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 14 24 14 24 13 25 13 25 2 15 2 15 1 15 1 15 14 26 14 26 13 26 13 26 63.3983 -61.3779 -179.0093 -110.1867 125.0371 7.4057 -0.7561 -179.9108 172.7406 -6.4141 -65.361 55.6281 175.2279 59.6915 -179.3194 -59.7196 178.5337 -60.4773 59.1226 -175.0708 -55.5442 65.6056 59.8849 179.4115 -59.4387 -58.9416 60.585 -178.2652 145.6936 -32.2354 -35.1102 146.9607 -178.3272 -0.1677 -0.457 177.7025 179.306 -1.4065 1.3349 -179.3777 179.2501 -0.4654 1.06 -178.6555 178.8243 -1.3366 -0.4633 179.3758 -179.7227 0.533 0.4375 -179.3068 -179.2382 0.5061 0.4782 -179.7776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 450 A 434 A 698 450 1219.0858483316 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 434 RedAO= T EigKep= 1.36D-06 NBF= 434 NBsUse= 432 1.00D-06 EigRej= 5.93D-07 NBFU= 432 Berny optimization. local minimum Step number 14 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00329 0.00360 0.00649 0.01236 0.01807 0.02227 0.02248 0.02264 0.02273 0.02281 0.02286 0.02290 0.02296 0.02608 0.03200 0.04597 0.05228 0.05562 0.05666 0.05687 0.05734 0.05789 0.06527 0.07580 0.08669 0.08944 0.14297 0.15030 0.15967 0.15991 0.15998 0.16000 0.16003 0.16019 0.16047 0.16326 0.18613 0.19648 0.21623 0.22832 0.23516 0.24266 0.24530 0.24997 0.25020 0.25438 0.27619 0.29317 0.29544 0.31791 0.32662 0.33887 0.34816 0.34825 0.34836 0.34963 0.35178 0.35337 0.35700 0.35786 0.35832 0.37274 0.37489 0.39742 0.43541 0.44048 0.46722 0.47760 0.47843 0.48158 0.50123 0.55428 0.93363 1.03616 -2.72027771e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 3.32833 3.32905 2.33080 2.81152 2.55246 1.90858 2.91675 2.91576 2.78021 2.05973 2.06385 2.06372 2.06348 2.06367 2.05887 2.85105 2.64093 2.64012 2.27254 2.62685 2.04495 2.62194 2.04410 2.63021 2.62700 2.04390 2.01542 2.18688 2.02651 2.06402 1.93013 1.92978 1.85141 1.93848 1.90744 1.90432 1.91672 1.92739 1.91465 1.90492 1.90086 1.89897 1.91036 1.92732 1.92105 1.89925 1.90015 1.90536 2.16321 2.09901 2.02096 2.13730 2.04555 2.09982 2.07431 2.11835 2.09009 2.07686 2.09388 2.11244 2.08144 2.07075 2.13099 2.07931 2.07183 2.13202 2.05223 2.11553 2.11541 3.15310 3.14482 3.14197 3.14165 1.09881 -1.05565 -3.11806 -1.92505 2.20368 0.14127 -0.01417 3.13231 3.00739 -0.12931 -1.10973 0.99190 3.08483 1.03969 3.14132 -1.04893 -3.14159 -1.03996 1.05298 -3.07207 -0.98156 1.12337 1.06150 -3.13118 -1.02626 -1.04226 1.04825 -3.13001 2.57766 -0.52948 -0.56862 2.60742 -3.11390 -0.00424 -0.00780 3.10186 3.12612 -0.01768 0.01820 -3.12561 3.12953 -0.00537 0.01934 -3.11556 3.12809 -0.01608 -0.01127 3.12775 -3.14084 0.00714 0.00331 -3.13189 -3.12730 0.00790 0.00762 -3.14036 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -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 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00002 -0.00004 0.00007 0.00000 0.00007 0.00006 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00011 0.00004 -0.00007 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00004 -0.00003 0.00002 0.00004 0.00004 -0.00003 -0.00004 -0.00001 0.00004 0.00004 0.00001 -0.00002 0.00008 -0.00005 -0.00006 0.00002 0.00004 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00006 -0.00003 -0.00003 -0.00002 0.00009 -0.00002 0.00000 0.00015 0.00018 0.00019 0.00093 0.00097 0.00098 0.00030 0.00031 -0.00049 -0.00048 -0.00001 -0.00002 -0.00003 -0.00007 -0.00009 -0.00009 -0.00003 -0.00004 -0.00005 0.00002 0.00003 0.00000 0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00004 -0.00010 -0.00016 -0.00011 -0.00017 -0.00005 -0.00005 0.00001 0.00002 0.00006 0.00006 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00003 -0.00000 -0.00000 0.00006 0.00004 -0.00001 -0.00003 -0.00005 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00008 -0.00005 0.00007 -0.00002 -0.00030 -0.00032 -0.00031 0.00001 -0.00001 -0.00001 0.00011 -0.00001 -0.00020 -0.00032 0.00004 0.00004 0.00005 0.00010 0.00010 0.00011 0.00000 0.00001 0.00001 0.00004 0.00004 0.00005 0.00001 0.00001 0.00003 0.00009 0.00009 0.00011 -0.00042 -0.00033 -0.00031 -0.00021 0.00005 0.00007 -0.00005 -0.00003 -0.00005 -0.00005 0.00005 0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00007 0.00001 0.00004 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00012 0.00003 -0.00001 0.00003 -0.00003 -0.00000 -0.00002 -0.00004 -0.00003 -0.00002 0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00002 0.00001 0.00003 -0.00004 -0.00007 0.00003 0.00003 -0.00002 -0.00004 0.00005 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00010 0.00004 0.00005 -0.00002 -0.00015 -0.00014 -0.00012 0.00094 0.00096 0.00097 0.00042 0.00031 -0.00069 -0.00080 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00003 0.00006 0.00006 0.00005 0.00004 0.00004 0.00003 0.00008 0.00008 0.00007 -0.00052 -0.00049 -0.00042 -0.00038 0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00005 0.00005 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00001 3.32831 3.32903 2.33078 2.81151 2.55253 1.90859 2.91679 2.91580 2.78019 2.05972 2.06384 2.06371 2.06346 2.06366 2.05886 2.85102 2.64093 2.64011 2.27253 2.62685 2.04493 2.62195 2.04410 2.63020 2.62699 2.04390 2.01541 2.18689 2.02651 2.06391 1.93017 1.92977 1.85144 1.93846 1.90744 1.90430 1.91668 1.92737 1.91464 1.90494 1.90089 1.89900 1.91033 1.92728 1.92103 1.89928 1.90018 1.90537 2.16322 2.09904 2.02092 2.13723 2.04558 2.09985 2.07429 2.11831 2.09015 2.07684 2.09389 2.11246 2.08144 2.07076 2.13098 2.07932 2.07184 2.13201 2.05225 2.11552 2.11540 3.15300 3.14487 3.14202 3.14163 1.09865 -1.05579 -3.11818 -1.92411 2.20463 0.14224 -0.01375 3.13262 3.00670 -0.13012 -1.10970 0.99192 3.08485 1.03971 3.14133 -1.04892 3.14157 -1.03999 1.05294 -3.07201 -0.98150 1.12342 1.06154 -3.13114 -1.02622 -1.04218 1.04832 -3.12995 2.57714 -0.52997 -0.56904 2.60703 -3.11390 -0.00422 -0.00784 3.10185 3.12613 -0.01768 0.01825 -3.12556 3.12953 -0.00536 0.01932 -3.11557 3.12806 -0.01611 -0.01129 3.12772 -3.14085 0.00713 0.00330 -3.13190 -3.12728 0.00792 0.00764 -3.14035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001770 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.328785e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 14 15 16 13 14 8 5 8 17 6 7 10 18 19 20 21 22 23 9 11 12 16 14 24 13 25 15 15 26 27 1.7613 1.7617 1.2334 1.4878 1.3507 1.01 1.5435 1.543 1.4712 1.09 1.0921 1.0921 1.0919 1.092 1.0895 1.5087 1.3975 1.3971 1.2026 1.3901 1.0821 1.3875 1.0817 1.3918 1.3901 1.0816 1.0665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 4 4 4 6 6 7 5 5 5 18 18 19 5 5 5 21 21 22 3 3 4 8 8 11 9 9 14 9 9 13 1 1 12 2 2 11 13 13 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 17 17 6 7 10 7 10 10 18 19 20 19 20 20 21 22 23 22 23 23 4 9 9 11 12 12 14 24 24 13 25 25 12 15 15 11 15 15 14 26 26 125.2992 116.1104 118.2598 110.5885 110.5681 106.078 111.0668 109.2883 109.1095 109.8199 110.4316 109.7016 109.1438 108.9113 108.8029 109.4556 110.4271 110.068 108.8188 108.8706 109.1689 123.9426 120.2644 115.7924 122.4585 117.2014 120.3106 118.8489 121.3723 119.7536 118.9956 119.9703 121.034 119.2577 118.6454 122.0967 119.1358 118.7072 122.1558 117.5838 121.211 121.2041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 5 10 5 10 16 10 16 27 16 2 2 2 -1 -1 -2 180.6593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1852 180.0217 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 8 8 8 17 17 17 5 5 17 17 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 3 3 4 4 8 8 12 12 8 8 11 11 9 9 24 24 9 9 25 25 1 1 12 12 2 2 11 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 6 7 10 6 7 10 3 9 3 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 14 24 14 24 13 25 13 25 2 15 2 15 1 15 1 15 14 26 14 26 13 26 13 62.9571 -60.4841 -178.6515 -110.2974 126.2614 8.094 -0.8117 179.4683 172.3109 -7.4091 -63.5829 56.8318 176.7479 59.5697 179.9844 -60.0995 180.0002 -59.5851 60.3311 -176.0165 -56.2393 64.3641 60.8192 -179.4036 -58.8002 -59.7171 60.0601 -179.3365 147.6892 -30.3371 -32.5798 149.3939 -178.4134 -0.243 -0.4469 177.7236 179.1135 -1.0131 1.0425 -179.084 179.3088 -0.3075 1.1081 -178.5082 179.2263 -0.9212 -0.6458 179.2068 -179.957 0.409 0.1896 -179.4444 -179.1813 0.4526 0.4365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0281541735 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8286,-2.0648,-.4383;-2.3724,3.0617,.1944;1.3096,-1.8984,.9544;2.0656,-.0255,-.0812;3.5094,-.29,-.0125;3.8891,-1.5474,-.8042;3.9954,-.3854,1.438;1.106,-.8278,.4016;-.2992,-.3377,.2067;4.1595,.8656,-.6425;-.6286,1.0117,.262;-1.2889,-1.2942,.0083;-2.5983,-.8828,-.1607;-1.9532,1.387,.1072;-2.9546,.4559,-.1104;4.7021,1.8011,-1.164;1.7822,.7806,-.6169;3.4501,-2.4378,-.3587;3.5529,-1.4719,-1.8381;4.9721,-1.6707,-.8057;5.0797,-.4943,1.4553;3.7337,.5133,1.996;3.564,-1.2477,1.9422;.1231,1.7664,.4523;-1.0364,-2.3453,-.0252;-3.9841,.7633,-.2331;5.1915,2.6308,-1.6238; 0.000000 5.366701 0.000000 5.326242 6.223931 0.000000 6.247264 5.413164 2.269777 0.000000 7.561535 6.772847 2.891475 1.469372 0.000000 7.743714 7.838848 3.141615 2.482791 1.533653 0.000000 8.219253 7.346952 3.120329 2.482254 1.532753 2.527667 0.000000 5.156162 5.222098 1.221978 1.340785 2.497352 3.117302 3.101368 0.000000 3.981877 3.981705 2.362903 2.402678 3.815175 4.475219 4.467921 1.500960 0.000000 8.511124 6.941815 4.279227 2.343821 1.468018 2.433523 2.433186 3.644415 4.695686 0.000000 4.493933 2.692198 3.564362 2.907258 4.346511 5.300515 4.971510 2.532194 1.390110 4.874960 0.000000 2.691379 4.492404 2.830666 3.587506 4.902217 5.247480 5.549212 2.471375 1.390519 5.896870 2.411895 0.000000 1.728545 3.966795 4.188962 4.742765 6.138180 6.553111 6.803001 3.747194 2.391229 6.996971 2.765421 1.382930 0.000000 3.966030 1.728520 4.707255 4.264028 5.715485 6.601128 6.348162 3.788303 2.391731 6.180597 1.385513 2.764002 2.374786 0.000000 2.687979 2.687366 4.986050 5.043385 6.507635 7.164641 7.169980 4.289410 2.789560 7.145799 2.420382 2.418987 1.386157 1.384584 0.000000 9.393867 7.313201 5.448180 3.385229 2.668559 3.464495 3.471373 4.721659 5.609498 1.200598 5.574297 6.844444 7.842579 6.788310 7.845102 0.000000 6.293596 4.808564 3.141547 1.008473 2.120015 3.145434 3.237339 2.020279 2.502243 2.378966 2.576388 3.758570 4.707865 3.853013 4.774920 3.141103 0.000000 7.288660 8.028112 2.568378 2.795139 2.176272 1.088106 2.781667 2.943560 4.334396 3.390603 5.377656 4.888775 6.248247 6.636391 7.032449 4.492635 3.634018 0.000000 7.536469 7.732665 3.607291 2.718659 2.175236 1.089811 3.479837 3.379157 4.506306 2.694733 5.297540 5.184972 6.403064 6.501980 7.003600 3.533759 3.114579 1.769787 0.000000 8.817162 8.794106 4.069804 3.417458 2.162153 1.089933 2.764053 4.136956 5.530662 2.668267 6.300969 6.324857 7.638593 7.625143 8.236428 3.500596 4.027337 1.762032 1.766157 0.000000 9.241757 8.352736 4.054110 3.415445 2.159214 2.762608 1.089872 4.124524 5.524160 2.663984 6.022962 6.579704 7.855869 7.403991 8.240443 3.503138 4.097892 3.118237 3.759449 2.551015 0.000000 8.352255 6.857349 3.574534 2.717959 2.174800 3.480239 1.089783 3.353393 4.493323 2.695731 4.720571 5.695953 6.833333 6.055717 7.012368 3.547055 3.272103 3.786023 4.321379 3.762062 1.766211 0.000000 7.809281 7.540964 2.545826 2.798742 2.177358 2.781741 1.088054 2.931099 4.331802 3.391336 5.050279 5.224238 6.521486 6.383498 7.043296 4.498720 3.719878 2.592894 3.786937 3.116455 1.761243 1.770032 0.000000 5.575581 2.823462 3.884649 2.696024 3.988885 5.171331 4.538313 2.774598 2.160056 4.278114 1.082026 3.399647 3.847062 2.138781 3.392141 4.855987 2.206233 5.422250 5.243662 6.075189 5.539323 4.121754 4.810818 0.000000 2.836502 5.573840 2.581301 3.873887 4.988786 5.050180 5.594726 2.659817 2.151123 6.139080 3.393778 1.081513 2.144051 3.845486 3.396074 7.170726 4.250347 4.499800 5.011147 6.096397 6.559304 5.916917 5.122368 4.298571 0.000000 2.839832 2.839507 6.043108 6.102867 7.570383 8.225223 8.233189 5.370688 3.870962 8.154590 3.400987 3.399397 2.152960 2.151567 1.081402 8.797417 5.779143 8.095079 8.023732 9.298716 9.305128 8.037128 8.108667 4.283161 4.289017 0.000000 10.237967 7.791272 6.498420 4.382503 3.735884 4.452534 4.461229 5.723220 6.504654 2.267972 6.328580 7.750077 8.669887 7.455911 8.566226 1.067391 4.007526 5.506631 4.422976 4.384028 4.388559 4.439788 5.514291 5.544878 8.130371 9.466456 0.000000 C12H11Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9236,-2.0965,-.4442;-2.5289,3.0445,.2093;1.2147,-1.8737,.9404;1.9459,.013,-.0879;3.3929,-.2342,-.0229;3.7866,-1.4832,-.821;3.8826,-.3302,1.4263;.997,-.8031,.3929;-.4144,-.3294,.2026;4.0278,.9322,-.6487;-.7601,1.0156,.2646;-1.3927,-1.2969,.0015;-2.7074,-.9007,-.1633;-2.0896,1.3755,.1138;-3.0799,.4332,-.1063;4.558,1.8765,-1.1669;1.6517,.818,-.6195;3.3592,-2.3809,-.3788;3.4477,-1.4071,-1.854;4.8709,-1.5932,-.8249;4.9682,-.4259,1.4413;3.6109,.5628,1.9888;3.4627,-1.2,1.9273;-.0174,1.7786,.457;-1.1275,-2.3447,-.0372;-4.1133,.7286,-.2258;5.0364,2.7142,-1.6238; 0.6173967 0.2187663 0.1723013 -101.56696 -101.56582 -19.10415 -14.35139 -10.29053 -10.25431 -10.25353 -10.25258 -10.20933 -10.20357 -10.20081 -10.19746 -10.18418 -10.17578 -10.16225 -10.16214 -9.48221 -9.48107 -7.24669 -7.24554 -7.23708 -7.23663 -7.23594 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3.84722 3.85783 3.89487 3.95313 3.98447 4.10947 4.11634 4.21712 4.30329 4.31941 4.83456 4.84301 5.02426 5.10645 5.28064 5.79345 9.77043 9.79750 23.49707 23.55841 23.82730 23.87457 23.88941 23.94958 23.97567 24.01687 24.06800 24.07134 24.16304 25.13893 25.82166 25.83110 26.09456 26.17839 26.60677 26.62531 35.62829 50.03791 215.75978 215.79221 1-A. 2.2774 3.2973 -2.0161 4.4859 -100.2086 -113.3419 -110.6789 4.5569 -3.1267 1.5949 7.8679 -5.2655 -2.6024 4.5569 -3.1267 1.5949 26.2335 15.9377 0.8421 18.5709 22.9776 -10.3528 2.4228 7.4833 -17.9045 -6.8314 -5574.7943 -1812.3123 -407.3304 26.0111 -33.4077 88.6063 -4.8830 10.6110 1.9841 -1195.5229 -1027.5585 -372.0843 -73.0566 -56.2946 23.2042 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8745,-2.1069,-.3381;-2.4019,3.0949,.1335;1.3285,-1.9097,.9212;2.0799,-.0119,-.0985;3.5413,-.2803,-.0223;3.903,-1.5476,-.8257;3.9931,-.4077,1.4475;1.1112,-.8255,.3747;-.3042,-.3355,.1936;4.2019,.8854,-.63;-.6375,1.0214,.2222;-1.2995,-1.3029,.0344;-2.6168,-.894,-.1163;-1.971,1.3876,.0802;-2.9813,.4491,-.0952;4.7537,1.831,-1.1273;1.8042,.7984,-.6347;3.4177,-2.4172,-.3826;3.5785,-1.4465,-1.8637;4.9844,-1.6985,-.8081;5.0771,-.5335,1.4852;3.7229,.4895,2.0084;3.5215,-1.2742,1.9098;.1146,1.7831,.381;-1.0371,-2.3522,.0279;-4.014,.7513,-.2052;5.2461,2.668,-1.5685; 0.000000 5.426773 0.000000 5.356877 6.291470 0.000000 6.316772 5.458256 2.281692 0.000000 7.643980 6.836515 2.905435 1.487792 0.000000 7.812829 7.888262 3.132223 2.492169 1.543478 0.000000 8.244725 7.408840 3.103758 2.491427 1.542953 2.544628 0.000000 5.196838 5.269709 1.233407 1.350703 2.521976 3.123563 3.103402 0.000000 4.020932 4.021391 2.381852 2.423628 3.851940 4.495414 4.477083 1.508713 0.000000 8.617860 7.005366 4.298263 2.364410 1.471226 2.459069 2.455914 3.672770 4.740649 0.000000 4.536326 2.724023 3.597960 2.924889 4.383699 5.321112 4.998658 2.548027 1.397519 4.915774 0.000000 2.723205 4.534915 2.839220 3.620054 4.947962 5.278816 5.550700 2.480949 1.397089 5.957809 2.423980 0.000000 1.761277 4.002533 4.203975 4.778859 6.189313 6.590760 6.809777 3.760795 2.399206 7.065753 2.775059 1.387469 0.000000 4.001262 1.761659 4.739825 4.289527 5.759986 6.628693 6.376728 3.805825 2.400001 6.233855 1.390067 2.773362 2.379414 0.000000 2.718400 2.718197 5.017127 5.082190 6.563691 7.205163 7.194231 4.312087 2.804647 7.216326 2.433461 2.431980 1.391845 1.390147 0.000000 9.517197 7.374957 5.470098 3.406505 2.673758 3.497149 3.495746 4.752036 5.658749 1.202576 5.616264 6.914690 7.922939 6.846633 7.925056 0.000000 6.385620 4.853359 3.159238 1.009977 2.134528 3.153606 3.252933 2.033778 2.533172 2.399318 2.597276 3.807338 4.762137 3.887147 4.828474 3.163704 0.000000 7.298948 8.032242 2.514367 2.766894 2.170525 1.089962 2.778195 2.902888 4.303238 3.403366 5.351102 4.864945 6.229441 6.612720 7.017510 4.515193 3.606489 0.000000 7.636201 7.770395 3.610062 2.723941 2.179912 1.092143 3.494977 3.388775 4.532388 2.710775 5.311940 5.236299 6.460710 6.527491 7.053569 3.558906 3.114236 1.778075 0.000000 8.880817 8.855595 4.049805 3.432867 2.170586 1.092072 2.781499 4.142862 5.552568 2.705654 6.329772 6.352527 7.674937 7.661003 8.280943 3.551482 4.047067 1.775446 1.776019 0.000000 9.269962 8.421883 4.032914 3.429800 2.166886 2.783402 1.091944 4.128838 5.537688 2.693145 6.055594 6.584717 7.867110 7.439089 8.270548 3.538471 4.120673 3.128985 3.780753 2.573909 0.000000 8.364701 6.914953 3.559697 2.718455 2.179321 3.494939 1.092048 3.349546 4.493495 2.710597 4.742036 5.686301 6.827913 6.078196 7.026636 3.563053 3.280687 3.776073 4.331515 3.783079 1.776014 0.000000 7.774849 7.571767 2.488112 2.775832 2.172878 2.775530 1.089509 2.892710 4.296831 3.402558 5.041414 5.173074 6.475258 6.371827 7.019772 4.515021 3.703997 2.563654 3.777856 3.115656 1.774524 1.777905 0.000000 5.617991 2.848666 3.924536 2.704478 4.020255 5.186658 4.580369 2.792495 2.167646 4.305116 1.082139 3.412143 3.856758 2.143907 3.404564 4.878414 2.203589 5.397718 5.240955 6.103338 5.586811 4.164345 4.826139 0.000000 2.871450 5.616496 2.567035 3.899832 5.025615 5.077450 5.576674 2.658189 2.152156 6.193691 3.402737 1.081691 2.154670 3.855009 3.412100 7.236567 4.293956 4.474125 5.069756 6.114333 6.543319 5.886852 5.048228 4.307138 0.000000 2.864705 2.864608 6.073884 6.142422 7.627581 8.267324 8.257630 5.393524 3.886231 8.227956 3.414096 3.412535 2.160377 2.158771 1.081585 8.881946 5.834173 8.080880 8.076357 9.345423 9.335771 8.051589 8.084573 4.295721 4.306768 0.000000 10.368140 7.846686 6.519282 4.400809 3.740235 4.486264 4.486177 5.751350 6.552195 2.269085 6.366671 7.821864 8.753364 7.512873 8.647800 1.066512 4.026665 5.532435 4.449361 4.439911 4.427495 4.456478 5.532963 5.560183 8.199318 9.554094 0.000000 C12H11Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9708,-2.1147,-.4085;-2.5413,3.0851,.1982;1.2269,-1.908,.8711;1.966,.0208,-.0983;3.4292,-.2378,-.0244;3.8034,-1.4816,-.8583;3.8779,-.3985,1.4431;1.0025,-.8121,.3514;-.4163,-.3289,.1784;4.0822,.948,-.6006;-.7606,1.0241,.2401;-1.4034,-1.2999,-.0081;-2.7234,-.8979,-.1524;-2.0965,1.3832,.1033;-3.0988,.4413,-.0987;4.6278,1.9103,-1.0724;1.6853,.8421,-.6147;3.3238,-2.3658,-.4386;3.481,-1.357,-1.8943;4.8859,-1.6243,-.8412;4.9628,-.5166,1.4809;3.5989,.4821,2.0256;3.412,-1.2801,1.8821;-.015,1.7875,.4202;-1.1325,-2.3466,-.0401;-4.1335,.738,-.2042;5.1147,2.7619,-1.4909; 0.6091234 0.2157891 0.1691310 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= 445 445 445 445 445 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 434 RedAO= T EigKep= 1.42D-06 NBF= 434 NBsUse= 432 1.00D-06 EigRej= 6.01D-07 NBFU= 432 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= 445 445 445 445 445 MxSgAt= 27 MxSgA2= 27. 1 8.96008298e-01 1.29725648e+00 -7.93203402e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.010728274 -0.010148829 -0.002348746 -0.003714268 0.014581291 0.000796418 0.005341160 -0.014957266 0.007956468 -0.000437949 0.004610090 -0.002039876 0.007144391 0.002475519 -0.001743857 0.001215527 -0.005960011 -0.002709328 0.001537962 -0.001269376 0.006502608 -0.008165395 0.006308978 -0.004101743 0.000753823 -0.000422137 0.000532505 0.000237827 0.000698364 -0.000502675 0.003415937 0.003771657 0.000804108 0.000817611 -0.005017342 -0.000876959 0.005493290 0.004804490 0.001450413 0.002149189 -0.006966354 -0.000371394 -0.005208409 0.001682206 -0.000741356 0.002277148 0.003746646 -0.001847812 0.000145167 0.001030541 -0.000770032 -0.001989156 -0.000268759 0.001705411 -0.001030647 0.000757941 -0.001448295 0.001677366 0.000499086 0.000244190 0.001603213 0.000090831 -0.000716984 -0.000986031 0.001625148 0.000290354 -0.001990981 -0.001301241 -0.000664381 0.000186358 0.000082968 0.000009362 0.001022155 -0.000058536 0.000383084 -0.000318924 0.000141341 -0.000066983 -0.000448090 -0.000537247 0.000275500 0.014957266 0.004026130 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1514.48295594195 -1514.48295699720 -0.000001055249 -1514.48295700164 -0.000000004434 -1514.48295700412 -0.000000002484 -1514.48295700484 -0.000000000717 -1514.48295700502 -0.000000000177 -1514.48295700491 0.000000000109 -1514.48295700496 -0.000000000056 -1514.48295700 8 1.509701731979e+03 -5.989997639205e+03 1.755235844550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324207288 LenY= 11324004338 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) PT18090.800S 2023-02-26T12:55:50.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H 0.374844 0.370067 -0.421024 0.111649 -0.435452 -0.458059 -0.408447 -0.612263 0.323786 0.551206 -1.184122 -0.402520 0.640400 0.921719 -0.886630 -0.647453 0.343519 0.181587 0.168260 0.170204 0.169050 0.164808 0.179550 0.192096 0.186037 0.202341 0.204848 -0.00000 -101.56724 -101.56603 -19.10533 -14.35283 -10.29443 -10.25806 -10.25716 -10.25686 -10.21404 -10.20790 -10.20489 -10.20128 -10.18564 -10.17706 -10.16358 -10.16352 -9.48179 -9.48058 -7.24638 -7.24518 -7.23665 -7.23626 -7.23546 -7.23505 -1.05624 -0.94681 -0.92153 -0.88518 -0.84681 -0.81800 -0.77421 -0.75169 -0.74937 -0.69658 -0.67527 -0.63905 -0.61790 -0.57743 -0.56714 -0.53801 -0.51751 -0.51180 -0.48718 -0.46629 -0.45910 -0.45512 -0.45056 -0.43894 -0.43029 -0.41552 -0.40192 -0.38999 -0.38807 -0.38376 -0.37694 -0.37544 -0.36101 -0.33560 -0.33359 -0.32684 -0.29984 -0.29512 -0.28401 -0.27469 -0.27100 -0.26347 -0.06199 -0.04035 -0.01138 -0.00097 0.01008 0.01266 0.01422 0.01673 0.02427 0.02786 0.03461 0.03703 0.03861 0.04749 0.04970 0.05353 0.05754 0.06433 0.06822 0.07180 0.07603 0.08098 0.08712 0.08858 0.09173 0.10063 0.10196 0.10474 0.11021 0.11209 0.11531 0.11925 0.12238 0.12596 0.13033 0.13232 0.13751 0.13880 0.14882 0.15285 0.15883 0.16077 0.16675 0.16822 0.17619 0.17732 0.17989 0.18205 0.19044 0.19524 0.19747 0.20225 0.20603 0.20956 0.21224 0.21377 0.21969 0.22269 0.22587 0.23204 0.23770 0.24492 0.24773 0.25116 0.25373 0.25865 0.26101 0.26724 0.26972 0.27326 0.27528 0.28209 0.28428 0.28826 0.29208 0.29661 0.30650 0.30860 0.31667 0.32099 0.32821 0.33502 0.33744 0.35060 0.35432 0.35548 0.37880 0.39186 0.40081 0.41634 0.42722 0.43066 0.44050 0.44785 0.45062 0.45373 0.46011 0.46244 0.46751 0.47542 0.48525 0.48996 0.51564 0.51894 0.52700 0.53842 0.54604 0.54737 0.55353 0.56370 0.57997 0.58569 0.58815 0.60245 0.60609 0.61301 0.62196 0.62830 0.64307 0.64920 0.65338 0.65639 0.66441 0.66965 0.67473 0.67854 0.68616 0.69656 0.69819 0.70536 0.71131 0.71769 0.72215 0.73143 0.73671 0.74114 0.75335 0.76365 0.78014 0.80061 0.82947 0.83237 0.83782 0.84026 0.84596 0.85070 0.85305 0.86023 0.86198 0.86300 0.87029 0.88116 0.88790 0.89651 0.90928 0.92959 0.93083 0.93746 0.95018 0.95190 0.96355 0.96623 0.97858 0.99048 1.00762 1.02706 1.04745 1.05278 1.07251 1.07683 1.09920 1.10969 1.14503 1.15944 1.16922 1.18824 1.19389 1.20705 1.21001 1.22298 1.23842 1.24090 1.24546 1.25339 1.27235 1.28230 1.29734 1.29882 1.31428 1.32651 1.34366 1.37291 1.41143 1.43538 1.45678 1.47125 1.47776 1.49122 1.50254 1.52075 1.52666 1.53785 1.54622 1.55506 1.56078 1.57244 1.58951 1.60295 1.60488 1.60955 1.64380 1.65689 1.66764 1.67698 1.67816 1.69756 1.70108 1.71023 1.72819 1.74502 1.74946 1.77061 1.78007 1.81005 1.81577 1.82937 1.86568 1.89595 1.90287 1.90993 1.91744 1.92935 1.93947 1.94393 1.95593 1.96351 1.98946 1.99770 1.99898 2.01070 2.02140 2.04943 2.09249 2.11620 2.12394 2.13625 2.17757 2.18500 2.20238 2.22225 2.25909 2.26286 2.26957 2.28985 2.30889 2.32380 2.37671 2.39316 2.40517 2.40912 2.43729 2.44885 2.47865 2.49824 2.50557 2.50660 2.52830 2.53996 2.54415 2.55331 2.56418 2.57924 2.59502 2.62028 2.63531 2.63937 2.64468 2.66776 2.69836 2.69926 2.70700 2.71739 2.72990 2.73717 2.74134 2.74653 2.76393 2.77539 2.79534 2.81270 2.81516 2.84339 2.85414 2.86383 2.88792 2.90600 2.93179 2.95030 2.96468 2.97774 2.98787 3.01730 3.03883 3.05590 3.06990 3.13895 3.15816 3.17908 3.20170 3.21676 3.23618 3.26735 3.32567 3.33754 3.35442 3.36302 3.38557 3.51332 3.55269 3.58467 3.61233 3.66145 3.71747 3.78292 3.80290 3.80480 3.83438 3.85150 3.87886 3.94376 3.97451 4.10597 4.11183 4.20765 4.28879 4.29896 4.81889 4.82150 4.99982 5.10212 5.27327 5.78347 9.75786 9.78501 23.49217 23.55005 23.80890 23.85811 23.86191 23.92976 23.96494 24.00606 24.04687 24.04961 24.13752 25.12807 25.81804 25.82610 26.08307 26.16472 26.58965 26.59579 35.61509 50.02639 215.74654 215.77892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H 0.382201 0.378591 -0.417233 0.107459 -0.427751 -0.450930 -0.399975 -0.633537 0.294452 0.540735 -1.177312 -0.380731 0.661392 0.951092 -0.966275 -0.633856 0.340699 0.182798 0.168465 0.170504 0.169377 0.164810 0.180750 0.193420 0.189360 0.205973 0.205521 -0.00000 9.45041601e-01 1.32239605e+00 -7.52377468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4021 3.3612 -1.9124 4.5524 -100.6840 -114.0131 -110.8902 4.8156 -3.0862 1.3718 7.8451 -5.4840 -2.3611 4.8156 -3.0862 1.3718 29.3801 17.1555 1.4107 21.3845 25.6503 -10.0987 1.8409 6.0170 -17.2280 -6.7099 -5671.3324 -1857.7080 -393.8221 32.2022 -35.8008 99.2025 -5.9260 11.7991 2.9321 -1214.9485 -1049.8138 -379.3242 -72.6111 -55.2355 18.3974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1514.482957 4.314E-9 8.517E-6 5.8750233,-4.0804011,-1.7946222,3.4450366,-2.3967119,1.0863202 C01 [X(C12H11Cl2N1O1)] 0.9532434 1.2954509 -0.7880614 0.000005171 -0.000016269 -0.000010768 -0.000009965 -0.000009093 -0.000005502 -0.000001079 0.000009809 -0.000003797 0.000012529 0.000018894 0.000016175 -0.000004201 0.000017144 -0.000009780 0.000010559 -0.000000522 0.000002275 -0.000000329 0.000005284 0.000013190 -0.000009381 -0.000015442 0.000006936 0.000000085 -0.000013626 -0.000008075 0.000002615 0.000008639 0.000006012 -0.000004232 0.000006865 0.000003150 0.000004035 -0.000010404 -0.000006928 0.000007239 -0.000004048 -0.000006699 -0.000002451 -0.000018041 -0.000005943 -0.000004502 -0.000012663 -0.000008254 -0.000006158 0.000003699 0.000011087 -0.000005915 -0.000001636 -0.000009798 0.000007863 0.000009279 0.000002727 0.000006789 0.000008530 0.000004765 0.000005629 0.000012253 0.000006935 -0.000002170 0.000009956 0.000005990 -0.000006260 0.000006154 0.000002607 0.000000456 0.000007240 0.000001874 -0.000003607 -0.000009803 -0.000002701 0.000006244 -0.000007026 -0.000004505 -0.000001374 -0.000015531 -0.000009824 -0.000007593 0.000010358 0.000008853 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8745,-2.1069,-.3381;-2.4019,3.0949,.1335;1.3285,-1.9097,.9212;2.0799,-.0119,-.0985;3.5413,-.2803,-.0223;3.903,-1.5476,-.8257;3.9931,-.4077,1.4475;1.1112,-.8255,.3747;-.3042,-.3355,.1936;4.2019,.8854,-.63;-.6375,1.0214,.2222;-1.2995,-1.3029,.0344;-2.6168,-.894,-.1163;-1.971,1.3876,.0802;-2.9813,.4491,-.0952;4.7537,1.831,-1.1273;1.8042,.7984,-.6347;3.4177,-2.4172,-.3826;3.5785,-1.4465,-1.8637;4.9844,-1.6985,-.8081;5.0771,-.5335,1.4852;3.7229,.4895,2.0084;3.5215,-1.2742,1.9098;.1146,1.7831,.381;-1.0371,-2.3522,.0279;-4.014,.7513,-.2052;5.2461,2.668,-1.5685; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization propyzamide CONF1 octanol EM64L-G16RevC.01 75 C1[X(C12H11Cl2NO)] 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8745,-2.1069,-.3381;-2.4019,3.0949,.1335;1.3285,-1.9097,.9212;2.0799,-.0119,-.0985;3.5413,-.2803,-.0223;3.903,-1.5476,-.8257;3.9931,-.4077,1.4475;1.1112,-.8255,.3747;-.3042,-.3355,.1936;4.2019,.8854,-.63;-.6375,1.0214,.2222;-1.2995,-1.3029,.0344;-2.6168,-.894,-.1163;-1.971,1.3876,.0802;-2.9813,.4491,-.0952;4.7537,1.831,-1.1273;1.8042,.7984,-.6347;3.4177,-2.4172,-.3826;3.5785,-1.4465,-1.8637;4.9844,-1.6985,-.8081;5.0771,-.5335,1.4852;3.7229,.4895,2.0084;3.5215,-1.2742,1.9098;.1146,1.7831,.381;-1.0371,-2.3522,.0279;-4.014,.7513,-.2052;5.2461,2.668,-1.5685; Optimization propyzamide CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/3_herbicides/propyzamide/gaussian/octanol/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 14 15 16 13 14 8 5 8 17 6 7 10 18 19 20 21 22 23 9 11 12 16 14 24 13 25 15 15 26 27 1.7613 1.7617 1.2334 1.4878 1.3507 1.01 1.5435 1.543 1.4712 1.09 1.0921 1.0921 1.0919 1.092 1.0895 1.5087 1.3975 1.3971 1.2026 1.3901 1.0821 1.3875 1.0817 1.3918 1.3901 1.0816 1.0665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 8 4 4 4 6 6 7 5 5 5 18 18 19 5 5 5 21 21 22 3 3 4 8 8 11 9 9 14 9 9 13 1 1 12 2 2 11 13 13 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 17 17 6 7 10 7 10 10 18 19 20 19 20 20 21 22 23 22 23 23 4 9 9 11 12 12 14 24 24 13 25 25 12 15 15 11 15 15 14 26 26 125.2992 116.1104 118.2598 110.5885 110.5681 106.078 111.0668 109.2883 109.1095 109.8199 110.4316 109.7016 109.1438 108.9113 108.8029 109.4556 110.4271 110.068 108.8188 108.8706 109.1689 123.9426 120.2644 115.7924 122.4585 117.2014 120.3106 118.8489 121.3723 119.7536 118.9956 119.9703 121.034 119.2577 118.6454 122.0967 119.1358 118.7072 122.1558 117.5838 121.211 121.2041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 5 10 5 10 10 16 10 16 16 27 16 27 2 2 2 2 -1 -1 -2 -2 180.6593 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1852 180.0217 180.0033 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 8 8 8 17 17 17 5 5 17 17 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 3 3 4 4 8 8 12 12 8 8 11 11 9 9 24 24 9 9 25 25 1 1 12 12 2 2 11 11 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 6 7 10 6 7 10 3 9 3 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 12 11 12 14 24 14 24 13 25 13 25 2 15 2 15 1 15 1 15 14 26 14 26 13 26 13 26 62.9571 -60.4841 -178.6515 -110.2974 126.2614 8.094 -0.8117 179.4683 172.3109 -7.4091 -63.5829 56.8318 176.7479 59.5697 179.9844 -60.0995 -179.9998 -59.5851 60.3311 -176.0165 -56.2393 64.3641 60.8192 -179.4036 -58.8002 -59.7171 60.0601 -179.3365 147.6892 -30.3371 -32.5798 149.3939 -178.4134 -0.243 -0.4469 177.7236 179.1135 -1.0131 1.0425 -179.084 179.3088 -0.3075 1.1081 -178.5082 179.2263 -0.9212 -0.6458 179.2068 -179.957 0.409 0.1896 -179.4444 -179.1813 0.4526 0.4365 -179.9295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00221 0.00292 0.00371 0.00391 0.00832 0.01621 0.01664 0.01738 0.01996 0.02057 0.02378 0.02480 0.02544 0.03014 0.03065 0.03945 0.04522 0.04544 0.04547 0.04654 0.04685 0.05057 0.05440 0.06354 0.06665 0.09062 0.09438 0.11343 0.11959 0.12165 0.12296 0.12508 0.12745 0.14120 0.14300 0.15120 0.15279 0.15300 0.15468 0.18279 0.18664 0.19373 0.20243 0.20401 0.20669 0.21475 0.24630 0.24901 0.25518 0.26522 0.27413 0.27582 0.30133 0.30967 0.33631 0.33794 0.33928 0.33987 0.34455 0.34712 0.35290 0.36247 0.36442 0.36517 0.37407 0.40314 0.42304 0.43057 0.46285 0.46627 0.46738 0.47735 0.50529 0.74681 1.08534 Angle between quadratic step and forces= 68.85 degrees. 1 2 0.00067560 0.00000042 0.00000020 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 3.32833 3.32905 2.33080 2.81152 2.55246 1.90858 2.91675 2.91576 2.78021 2.05973 2.06385 2.06372 2.06348 2.06367 2.05887 2.85105 2.64093 2.64012 2.27254 2.62685 2.04495 2.62194 2.04410 2.63021 2.62700 2.04390 2.01542 2.18688 2.02651 2.06402 1.93013 1.92978 1.85141 1.93848 1.90744 1.90432 1.91672 1.92739 1.91465 1.90492 1.90086 1.89897 1.91036 1.92732 1.92105 1.89925 1.90015 1.90536 2.16321 2.09901 2.02096 2.13730 2.04555 2.09982 2.07431 2.11835 2.09009 2.07686 2.09388 2.11244 2.08144 2.07075 2.13099 2.07931 2.07183 2.13202 2.05223 2.11553 2.11541 3.15310 3.14482 3.14197 3.14165 1.09881 -1.05565 -3.11806 -1.92505 2.20368 0.14127 -0.01417 3.13231 3.00739 -0.12931 -1.10973 0.99190 3.08483 1.03969 3.14132 -1.04893 -3.14159 -1.03996 1.05298 -3.07207 -0.98156 1.12337 1.06150 -3.13118 -1.02626 -1.04226 1.04825 -3.13001 2.57766 -0.52948 -0.56862 2.60742 -3.11390 -0.00424 -0.00780 3.10186 3.12612 -0.01768 0.01820 -3.12561 3.12953 -0.00537 0.01934 -3.11556 3.12809 -0.01608 -0.01127 3.12775 -3.14084 0.00714 0.00331 -3.13189 -3.12730 0.00790 0.00762 -3.14036 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -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 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00007 0.00003 0.00003 0.00003 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00001 -0.00012 0.00005 -0.00004 0.00003 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00006 0.00002 -0.00008 -0.00015 0.00010 0.00005 -0.00002 -0.00011 0.00013 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00023 -0.00021 -0.00019 0.00134 0.00136 0.00138 0.00060 0.00048 -0.00099 -0.00112 0.00004 0.00004 0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00005 0.00004 0.00005 0.00003 0.00003 0.00003 0.00006 0.00005 0.00006 -0.00101 -0.00092 -0.00089 -0.00080 0.00006 0.00015 -0.00004 0.00005 -0.00004 -0.00005 0.00005 0.00005 0.00001 0.00000 -0.00007 -0.00008 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00007 0.00003 0.00003 0.00003 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00001 -0.00012 0.00005 -0.00004 0.00003 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00006 0.00002 -0.00008 -0.00015 0.00010 0.00005 -0.00002 -0.00011 0.00013 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00023 -0.00021 -0.00019 0.00134 0.00136 0.00138 0.00060 0.00048 -0.00099 -0.00112 0.00004 0.00004 0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00005 0.00004 0.00005 0.00003 0.00003 0.00003 0.00006 0.00005 0.00006 -0.00101 -0.00092 -0.00089 -0.00080 0.00006 0.00015 -0.00004 0.00005 -0.00004 -0.00005 0.00005 0.00005 0.00001 0.00000 -0.00007 -0.00008 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00002 0.00002 0.00003 3.32835 3.32906 2.33077 2.81151 2.55253 1.90861 2.91678 2.91578 2.78018 2.05972 2.06385 2.06371 2.06347 2.06367 2.05886 2.85100 2.64093 2.64010 2.27253 2.62683 2.04493 2.62194 2.04410 2.63020 2.62700 2.04390 2.01541 2.18685 2.02650 2.06391 1.93018 1.92974 1.85144 1.93846 1.90744 1.90430 1.91670 1.92738 1.91465 1.90493 1.90087 1.89898 1.91035 1.92730 1.92105 1.89926 1.90016 1.90537 2.16326 2.09903 2.02088 2.13715 2.04565 2.09986 2.07429 2.11824 2.09023 2.07682 2.09391 2.11245 2.08143 2.07074 2.13101 2.07931 2.07184 2.13202 2.05222 2.11553 2.11541 3.15311 3.14479 3.14199 3.14166 1.09858 -1.05586 -3.11825 -1.92371 2.20504 0.14265 -0.01357 3.13279 3.00640 -0.13043 -1.10969 0.99194 3.08487 1.03970 3.14133 -1.04892 3.14157 -1.03998 1.05295 -3.07202 -0.98152 1.12341 1.06152 -3.13116 -1.02623 -1.04220 1.04830 -3.12996 2.57665 -0.53040 -0.56951 2.60662 -3.11385 -0.00409 -0.00784 3.10191 3.12608 -0.01773 0.01825 -3.12556 3.12954 -0.00536 0.01927 -3.11564 3.12806 -0.01611 -0.01129 3.12772 -3.14085 0.00712 0.00330 -3.13191 -3.12730 0.00792 0.00764 -3.14033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.003348 0.000676 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.332757e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 450 A 434 A 434 698 450 66 66 1210.6048072743 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0281968974 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.426773 0.000000 5.356877 6.291470 0.000000 6.316772 5.458256 2.281692 0.000000 7.643980 6.836515 2.905435 1.487792 0.000000 7.812829 7.888262 3.132223 2.492169 1.543478 0.000000 8.244725 7.408840 3.103758 2.491427 1.542953 2.544628 0.000000 5.196838 5.269709 1.233407 1.350703 2.521976 3.123563 3.103402 0.000000 4.020932 4.021391 2.381852 2.423628 3.851940 4.495414 4.477083 1.508713 0.000000 8.617860 7.005366 4.298263 2.364410 1.471226 2.459069 2.455914 3.672770 4.740649 0.000000 4.536326 2.724023 3.597960 2.924889 4.383699 5.321112 4.998658 2.548027 1.397519 4.915774 0.000000 2.723205 4.534915 2.839220 3.620054 4.947962 5.278816 5.550700 2.480949 1.397089 5.957809 2.423980 0.000000 1.761277 4.002533 4.203975 4.778859 6.189313 6.590760 6.809777 3.760795 2.399206 7.065753 2.775059 1.387469 0.000000 4.001262 1.761659 4.739825 4.289527 5.759986 6.628693 6.376728 3.805825 2.400001 6.233855 1.390067 2.773362 2.379414 0.000000 2.718400 2.718197 5.017127 5.082190 6.563691 7.205163 7.194231 4.312087 2.804647 7.216326 2.433461 2.431980 1.391845 1.390147 0.000000 9.517197 7.374957 5.470098 3.406505 2.673758 3.497149 3.495746 4.752036 5.658749 1.202576 5.616264 6.914690 7.922939 6.846633 7.925056 0.000000 6.385620 4.853359 3.159238 1.009977 2.134528 3.153606 3.252933 2.033778 2.533172 2.399318 2.597276 3.807338 4.762137 3.887147 4.828474 3.163704 0.000000 7.298948 8.032242 2.514367 2.766894 2.170525 1.089962 2.778195 2.902888 4.303238 3.403366 5.351102 4.864945 6.229441 6.612720 7.017510 4.515193 3.606489 0.000000 7.636201 7.770395 3.610062 2.723941 2.179912 1.092143 3.494977 3.388775 4.532388 2.710775 5.311940 5.236299 6.460710 6.527491 7.053569 3.558906 3.114236 1.778075 0.000000 8.880817 8.855595 4.049805 3.432867 2.170586 1.092072 2.781499 4.142862 5.552568 2.705654 6.329772 6.352527 7.674937 7.661003 8.280943 3.551482 4.047067 1.775446 1.776019 0.000000 9.269962 8.421883 4.032914 3.429800 2.166886 2.783402 1.091944 4.128838 5.537688 2.693145 6.055594 6.584717 7.867110 7.439089 8.270548 3.538471 4.120673 3.128985 3.780753 2.573909 0.000000 8.364701 6.914953 3.559697 2.718455 2.179321 3.494939 1.092048 3.349546 4.493495 2.710597 4.742036 5.686301 6.827913 6.078196 7.026636 3.563053 3.280687 3.776073 4.331515 3.783079 1.776014 0.000000 7.774849 7.571767 2.488112 2.775832 2.172878 2.775530 1.089509 2.892710 4.296831 3.402558 5.041414 5.173074 6.475258 6.371827 7.019772 4.515021 3.703997 2.563654 3.777856 3.115656 1.774524 1.777905 0.000000 5.617991 2.848666 3.924536 2.704478 4.020255 5.186658 4.580369 2.792495 2.167646 4.305116 1.082139 3.412143 3.856758 2.143907 3.404564 4.878414 2.203589 5.397718 5.240955 6.103338 5.586811 4.164345 4.826139 0.000000 2.871450 5.616496 2.567035 3.899832 5.025615 5.077450 5.576674 2.658189 2.152156 6.193691 3.402737 1.081691 2.154670 3.855009 3.412100 7.236567 4.293956 4.474125 5.069756 6.114333 6.543319 5.886852 5.048228 4.307138 0.000000 2.864705 2.864608 6.073884 6.142422 7.627581 8.267324 8.257630 5.393524 3.886231 8.227956 3.414096 3.412535 2.160377 2.158771 1.081585 8.881946 5.834173 8.080880 8.076357 9.345423 9.335771 8.051589 8.084573 4.295721 4.306768 0.000000 10.368140 7.846686 6.519282 4.400809 3.740235 4.486264 4.486177 5.751350 6.552195 2.269085 6.366671 7.821864 8.753364 7.512873 8.647800 1.066512 4.026665 5.532435 4.449361 4.439911 4.427495 4.456478 5.532963 5.560183 8.199318 9.554094 0.000000 C12H11Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9708,-2.1147,-.4085;-2.5413,3.0851,.1982;1.2269,-1.908,.8711;1.966,.0208,-.0983;3.4292,-.2378,-.0244;3.8034,-1.4816,-.8583;3.8779,-.3985,1.4431;1.0025,-.8121,.3514;-.4163,-.3289,.1784;4.0822,.948,-.6006;-.7606,1.0241,.2401;-1.4034,-1.2999,-.0081;-2.7234,-.8979,-.1524;-2.0965,1.3832,.1033;-3.0988,.4413,-.0987;4.6278,1.9103,-1.0724;1.6853,.8421,-.6147;3.3238,-2.3658,-.4386;3.481,-1.357,-1.8943;4.8859,-1.6243,-.8412;4.9628,-.5166,1.4809;3.5989,.4821,2.0256;3.412,-1.2801,1.8821;-.015,1.7875,.4202;-1.1325,-2.3466,-.0401;-4.1335,.738,-.2042;5.1147,2.7619,-1.4909; 0.6091234 0.2157891 0.1691310 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= 434 RedAO= T EigKep= 1.42D-06 NBF= 434 NBsUse= 432 1.00D-06 EigRej= 6.01D-07 NBFU= 432 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= 445 445 445 445 445 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1514.48295700491 -1514.48295700 1 1.509701731359e+03 -5.989997638281e+03 1.755235844246e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324207288 LenY= 11324004338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8327 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4501137009. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 94395 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.88D-14 1.19D-09 XBig12= 2.22D+02 6.15D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.88D-14 1.19D-09 XBig12= 4.47D+01 1.30D+00. 81 vectors produced by pass 2 Test12= 2.88D-14 1.19D-09 XBig12= 4.51D-01 8.04D-02. 81 vectors produced by pass 3 Test12= 2.88D-14 1.19D-09 XBig12= 2.18D-03 5.53D-03. 81 vectors produced by pass 4 Test12= 2.88D-14 1.19D-09 XBig12= 7.17D-06 2.07D-04. 73 vectors produced by pass 5 Test12= 2.88D-14 1.19D-09 XBig12= 1.51D-08 1.22D-05. 34 vectors produced by pass 6 Test12= 2.88D-14 1.19D-09 XBig12= 2.19D-11 5.68D-07. 4 vectors produced by pass 7 Test12= 2.88D-14 1.19D-09 XBig12= 2.86D-14 2.32D-08. 1 vectors produced by pass 8 Test12= 2.88D-14 1.19D-09 XBig12= 4.59D-17 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 517 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.965 15.872 273.040 2.329 -9.065 154.706 285.913 20.512 319.305 2.781 -15.044 175.161 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10578.400S 2023-02-26T13:18:02.000 -101.56724 -101.56603 -19.10533 -14.35283 -10.29443 -10.25806 -10.25716 -10.25686 -10.21404 -10.20790 -10.20489 -10.20128 -10.18564 -10.17706 -10.16358 -10.16352 -9.48179 -9.48058 -7.24638 -7.24518 -7.23665 -7.23626 -7.23546 -7.23505 -1.05624 -0.94681 -0.92153 -0.88518 -0.84682 -0.81800 -0.77421 -0.75169 -0.74937 -0.69658 -0.67527 -0.63905 -0.61790 -0.57743 -0.56714 -0.53801 -0.51751 -0.51180 -0.48718 -0.46629 -0.45910 -0.45512 -0.45056 -0.43894 -0.43029 -0.41552 -0.40192 -0.38999 -0.38807 -0.38376 -0.37694 -0.37544 -0.36101 -0.33560 -0.33359 -0.32684 -0.29984 -0.29512 -0.28401 -0.27469 -0.27100 -0.26347 -0.06199 -0.04035 -0.01138 -0.00097 0.01008 0.01266 0.01422 0.01673 0.02427 0.02786 0.03461 0.03703 0.03861 0.04749 0.04970 0.05353 0.05754 0.06433 0.06822 0.07180 0.07603 0.08098 0.08712 0.08858 0.09173 0.10063 0.10196 0.10474 0.11021 0.11209 0.11531 0.11925 0.12238 0.12596 0.13033 0.13232 0.13751 0.13880 0.14882 0.15285 0.15883 0.16077 0.16675 0.16822 0.17619 0.17732 0.17989 0.18205 0.19044 0.19524 0.19747 0.20225 0.20603 0.20956 0.21224 0.21377 0.21969 0.22269 0.22587 0.23204 0.23770 0.24492 0.24773 0.25116 0.25373 0.25865 0.26101 0.26724 0.26972 0.27326 0.27528 0.28209 0.28428 0.28826 0.29208 0.29661 0.30650 0.30860 0.31667 0.32099 0.32821 0.33502 0.33744 0.35060 0.35432 0.35548 0.37880 0.39186 0.40081 0.41634 0.42722 0.43066 0.44050 0.44785 0.45062 0.45373 0.46011 0.46244 0.46751 0.47542 0.48525 0.48996 0.51564 0.51894 0.52700 0.53842 0.54604 0.54737 0.55353 0.56370 0.57997 0.58569 0.58815 0.60245 0.60609 0.61301 0.62196 0.62830 0.64307 0.64920 0.65338 0.65639 0.66441 0.66965 0.67473 0.67854 0.68616 0.69656 0.69819 0.70536 0.71131 0.71769 0.72215 0.73143 0.73671 0.74114 0.75335 0.76365 0.78014 0.80061 0.82947 0.83237 0.83782 0.84026 0.84596 0.85070 0.85305 0.86023 0.86198 0.86300 0.87029 0.88116 0.88790 0.89651 0.90928 0.92959 0.93083 0.93746 0.95018 0.95190 0.96355 0.96623 0.97858 0.99048 1.00762 1.02706 1.04745 1.05278 1.07251 1.07683 1.09920 1.10969 1.14503 1.15944 1.16922 1.18824 1.19389 1.20705 1.21001 1.22298 1.23842 1.24090 1.24546 1.25339 1.27235 1.28230 1.29734 1.29882 1.31428 1.32651 1.34366 1.37291 1.41143 1.43538 1.45678 1.47125 1.47776 1.49122 1.50254 1.52075 1.52666 1.53785 1.54622 1.55506 1.56078 1.57244 1.58951 1.60295 1.60488 1.60955 1.64380 1.65689 1.66764 1.67698 1.67816 1.69756 1.70108 1.71023 1.72819 1.74502 1.74946 1.77061 1.78007 1.81005 1.81577 1.82937 1.86568 1.89595 1.90287 1.90993 1.91744 1.92935 1.93947 1.94393 1.95593 1.96351 1.98946 1.99770 1.99898 2.01070 2.02140 2.04943 2.09249 2.11620 2.12394 2.13625 2.17757 2.18500 2.20238 2.22225 2.25909 2.26286 2.26957 2.28985 2.30889 2.32380 2.37671 2.39316 2.40517 2.40912 2.43729 2.44885 2.47865 2.49824 2.50557 2.50660 2.52830 2.53996 2.54415 2.55331 2.56418 2.57924 2.59502 2.62028 2.63531 2.63937 2.64468 2.66776 2.69836 2.69926 2.70700 2.71739 2.72990 2.73717 2.74134 2.74653 2.76393 2.77539 2.79534 2.81270 2.81516 2.84339 2.85414 2.86383 2.88792 2.90600 2.93179 2.95030 2.96468 2.97774 2.98787 3.01730 3.03883 3.05590 3.06990 3.13895 3.15816 3.17908 3.20170 3.21676 3.23618 3.26735 3.32567 3.33754 3.35442 3.36302 3.38557 3.51332 3.55269 3.58467 3.61233 3.66145 3.71747 3.78292 3.80290 3.80480 3.83438 3.85150 3.87886 3.94376 3.97451 4.10597 4.11183 4.20765 4.28879 4.29896 4.81889 4.82150 4.99982 5.10212 5.27327 5.78347 9.75786 9.78501 23.49217 23.55005 23.80890 23.85811 23.86191 23.92976 23.96494 24.00606 24.04687 24.04961 24.13752 25.12807 25.81804 25.82610 26.08307 26.16472 26.58965 26.59579 35.61509 50.02639 215.74654 215.77892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H 0.382201 0.378591 -0.417233 0.107459 -0.427751 -0.450930 -0.399975 -0.633537 0.294452 0.540736 -1.177312 -0.380732 0.661392 0.951092 -0.966275 -0.633856 0.340699 0.182798 0.168465 0.170504 0.169377 0.164810 0.180750 0.193420 0.189360 0.205973 0.205521 -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 Cl Cl O N C C C C C C C C C C C C 0.382201 0.378591 -0.417233 0.448158 -0.427751 0.070837 0.114962 -0.633537 0.294452 0.540736 -0.983892 -0.191371 0.661392 0.951092 -0.760301 -0.428336 0.00000 9.45041397e-01 1.32239543e+00 -7.52377062e-01 2.71965173e+02 1.58718954e+01 2.73040095e+02 2.32859442e+00 -9.06478527e+00 1.54705878e+02 -8.2653 -0.0033 -0.0029 -0.0021 8.2850 12.0737 19.7129 43.2390 62.1977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8883 43.1396 62.1898 102.7406 132.2332 141.6112 169.8148 188.6875 189.4549 206.8968 233.2548 255.8260 261.3203 278.8360 358.0094 375.9628 396.2524 401.7327 414.8530 438.3471 448.8910 502.6415 535.7777 541.6963 572.0977 601.5728 678.3092 684.2111 707.3727 730.7238 768.7001 784.5539 793.1183 886.8142 892.7563 912.7273 915.8788 937.5456 948.1540 1007.9229 1012.3096 1040.7690 1134.9165 1148.7885 1167.7880 1170.8470 1203.2976 1233.3063 1289.6466 1305.3902 1340.7522 1399.1229 1415.7592 1441.9807 1462.1662 1471.1871 1485.0984 1486.3556 1499.1151 1537.2834 1595.3167 1625.2895 1662.2480 2209.0499 3043.0890 3046.8777 3114.2764 3117.4151 3134.6727 3138.1017 3208.9910 3213.7907 3215.7009 3441.5349 3610.4480 5.8076 4.5653 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0.582088e+07 6.764989 15.576963 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4021 3.3612 -1.9124 4.5524 -100.6840 -114.0131 -110.8902 4.8156 -3.0862 1.3718 7.8451 -5.4840 -2.3611 4.8156 -3.0862 1.3718 29.3800 17.1555 1.4108 21.3845 25.6503 -10.0987 1.8409 6.0170 -17.2280 -6.7099 -5671.3327 -1857.7079 -393.8221 32.2020 -35.8006 99.2024 -5.9260 11.7991 2.9321 -1214.9485 -1049.8139 -379.3242 -72.6111 -55.2355 18.3974 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1514.482957 6.661E-9 8.516E-6 0.2008073 0.2168924 -1514.2660646 -1514.2651204 -1514.32705 5.8750209,-4.0803992,-1.7946216,3.4450304,-2.3967082,1.0863218 C01 [X(C12H11Cl2N1O1)] 0.9532431 1.2954503 -0.788061 -0.6574853 -0.4728197 -0.0899049 -0.4943997 -0.5975468 -0.0845446 -0.1017264 -0.0862906 -0.0997348 -0.2029972 0.22669 0.0007627 0.2533746 -1.0472782 -0.0291105 0.0022817 -0.0378243 -0.0863529 -1.1123709 0.2829247 -0.1063866 0.0124533 -1.5911958 0.5682285 0.0934659 0.5235281 -0.8086555 -1.659133 -0.4592054 0.3221088 -0.5499007 -1.0283213 0.2562969 0.3269657 0.2022977 -0.6623562 1.24363 0.1857588 -0.1392041 -0.0248594 0.5355036 -0.0087005 -0.02944 -0.0032948 0.4878443 -0.1296309 -0.1072753 0.0537042 -0.0016618 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-0.000007031 -0.000004505 -0.000001377 -0.000015530 -0.000009825 -0.000007584 0.000010374 0.000008846 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8745,-2.1069,-.3381;-2.4019,3.0949,.1335;1.3285,-1.9097,.9212;2.0799,-.0119,-.0985;3.5413,-.2803,-.0223;3.903,-1.5476,-.8257;3.9931,-.4077,1.4475;1.1112,-.8255,.3747;-.3042,-.3355,.1936;4.2019,.8854,-.63;-.6375,1.0214,.2222;-1.2995,-1.3029,.0344;-2.6168,-.894,-.1163;-1.971,1.3876,.0802;-2.9813,.4491,-.0952;4.7537,1.831,-1.1273;1.8042,.7984,-.6347;3.4177,-2.4172,-.3826;3.5785,-1.4465,-1.8637;4.9844,-1.6985,-.8081;5.0771,-.5335,1.4852;3.7229,.4895,2.0084;3.5215,-1.2742,1.9098;.1146,1.7831,.381;-1.0371,-2.3522,.0279;-4.014,.7513,-.2052;5.2461,2.668,-1.5685; Gaussian 16 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C12H11Cl2NO)] 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8745,-2.1069,-.3381;-2.4019,3.0949,.1335;1.3285,-1.9097,.9212;2.0799,-.0119,-.0985;3.5413,-.2803,-.0223;3.903,-1.5476,-.8257;3.9931,-.4077,1.4475;1.1112,-.8255,.3747;-.3042,-.3355,.1936;4.2019,.8854,-.63;-.6375,1.0214,.2222;-1.2995,-1.3029,.0344;-2.6168,-.894,-.1163;-1.971,1.3876,.0802;-2.9813,.4491,-.0952;4.7537,1.831,-1.1273;1.8042,.7984,-.6347;3.4177,-2.4172,-.3826;3.5785,-1.4465,-1.8637;4.9844,-1.6985,-.8081;5.0771,-.5335,1.4852;3.7229,.4895,2.0084;3.5215,-1.2742,1.9098;.1146,1.7831,.381;-1.0371,-2.3522,.0279;-4.014,.7513,-.2052;5.2461,2.668,-1.5685; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/propyzamide/gaussian/octan #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 propyzamide CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 450 A 434 A 434 698 450 66 66 1210.6048072743 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0281968974 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.426773 0.000000 5.356877 6.291470 0.000000 6.316772 5.458256 2.281692 0.000000 7.643980 6.836515 2.905435 1.487792 0.000000 7.812829 7.888262 3.132223 2.492169 1.543478 0.000000 8.244725 7.408840 3.103758 2.491427 1.542953 2.544628 0.000000 5.196838 5.269709 1.233407 1.350703 2.521976 3.123563 3.103402 0.000000 4.020932 4.021391 2.381852 2.423628 3.851940 4.495414 4.477083 1.508713 0.000000 8.617860 7.005366 4.298263 2.364410 1.471226 2.459069 2.455914 3.672770 4.740649 0.000000 4.536326 2.724023 3.597960 2.924889 4.383699 5.321112 4.998658 2.548027 1.397519 4.915774 0.000000 2.723205 4.534915 2.839220 3.620054 4.947962 5.278816 5.550700 2.480949 1.397089 5.957809 2.423980 0.000000 1.761277 4.002533 4.203975 4.778859 6.189313 6.590760 6.809777 3.760795 2.399206 7.065753 2.775059 1.387469 0.000000 4.001262 1.761659 4.739825 4.289527 5.759986 6.628693 6.376728 3.805825 2.400001 6.233855 1.390067 2.773362 2.379414 0.000000 2.718400 2.718197 5.017127 5.082190 6.563691 7.205163 7.194231 4.312087 2.804647 7.216326 2.433461 2.431980 1.391845 1.390147 0.000000 9.517197 7.374957 5.470098 3.406505 2.673758 3.497149 3.495746 4.752036 5.658749 1.202576 5.616264 6.914690 7.922939 6.846633 7.925056 0.000000 6.385620 4.853359 3.159238 1.009977 2.134528 3.153606 3.252933 2.033778 2.533172 2.399318 2.597276 3.807338 4.762137 3.887147 4.828474 3.163704 0.000000 7.298948 8.032242 2.514367 2.766894 2.170525 1.089962 2.778195 2.902888 4.303238 3.403366 5.351102 4.864945 6.229441 6.612720 7.017510 4.515193 3.606489 0.000000 7.636201 7.770395 3.610062 2.723941 2.179912 1.092143 3.494977 3.388775 4.532388 2.710775 5.311940 5.236299 6.460710 6.527491 7.053569 3.558906 3.114236 1.778075 0.000000 8.880817 8.855595 4.049805 3.432867 2.170586 1.092072 2.781499 4.142862 5.552568 2.705654 6.329772 6.352527 7.674937 7.661003 8.280943 3.551482 4.047067 1.775446 1.776019 0.000000 9.269962 8.421883 4.032914 3.429800 2.166886 2.783402 1.091944 4.128838 5.537688 2.693145 6.055594 6.584717 7.867110 7.439089 8.270548 3.538471 4.120673 3.128985 3.780753 2.573909 0.000000 8.364701 6.914953 3.559697 2.718455 2.179321 3.494939 1.092048 3.349546 4.493495 2.710597 4.742036 5.686301 6.827913 6.078196 7.026636 3.563053 3.280687 3.776073 4.331515 3.783079 1.776014 0.000000 7.774849 7.571767 2.488112 2.775832 2.172878 2.775530 1.089509 2.892710 4.296831 3.402558 5.041414 5.173074 6.475258 6.371827 7.019772 4.515021 3.703997 2.563654 3.777856 3.115656 1.774524 1.777905 0.000000 5.617991 2.848666 3.924536 2.704478 4.020255 5.186658 4.580369 2.792495 2.167646 4.305116 1.082139 3.412143 3.856758 2.143907 3.404564 4.878414 2.203589 5.397718 5.240955 6.103338 5.586811 4.164345 4.826139 0.000000 2.871450 5.616496 2.567035 3.899832 5.025615 5.077450 5.576674 2.658189 2.152156 6.193691 3.402737 1.081691 2.154670 3.855009 3.412100 7.236567 4.293956 4.474125 5.069756 6.114333 6.543319 5.886852 5.048228 4.307138 0.000000 2.864705 2.864608 6.073884 6.142422 7.627581 8.267324 8.257630 5.393524 3.886231 8.227956 3.414096 3.412535 2.160377 2.158771 1.081585 8.881946 5.834173 8.080880 8.076357 9.345423 9.335771 8.051589 8.084573 4.295721 4.306768 0.000000 10.368140 7.846686 6.519282 4.400809 3.740235 4.486264 4.486177 5.751350 6.552195 2.269085 6.366671 7.821864 8.753364 7.512873 8.647800 1.066512 4.026665 5.532435 4.449361 4.439911 4.427495 4.456478 5.532963 5.560183 8.199318 9.554094 0.000000 C12H11Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9708,-2.1147,-.4085;-2.5413,3.0851,.1982;1.2269,-1.908,.8711;1.966,.0208,-.0983;3.4292,-.2378,-.0244;3.8034,-1.4816,-.8583;3.8779,-.3985,1.4431;1.0025,-.8121,.3514;-.4163,-.3289,.1784;4.0822,.948,-.6006;-.7606,1.0241,.2401;-1.4034,-1.2999,-.0081;-2.7234,-.8979,-.1524;-2.0965,1.3832,.1033;-3.0988,.4413,-.0987;4.6278,1.9103,-1.0724;1.6853,.8421,-.6147;3.3238,-2.3658,-.4386;3.481,-1.357,-1.8943;4.8859,-1.6243,-.8412;4.9628,-.5166,1.4809;3.5989,.4821,2.0256;3.412,-1.2801,1.8821;-.015,1.7875,.4202;-1.1325,-2.3466,-.0401;-4.1335,.738,-.2042;5.1147,2.7619,-1.4909; 0.6091234 0.2157891 0.1691310 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= 434 RedAO= T EigKep= 1.42D-06 NBF= 434 NBsUse= 432 1.00D-06 EigRej= 6.01D-07 NBFU= 432 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= 445 445 445 445 445 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1514.48295700488 -1514.48295700495 -0.000000000066 -1514.48295700 2 1.509701731843e+03 -5.989997641048e+03 1.755235846530e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324207288 LenY= 11324004338 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. PT226.400S 2023-02-26T13:18:31.000 -101.56724 -101.56603 -19.10533 -14.35283 -10.29443 -10.25806 -10.25716 -10.25686 -10.21404 -10.20790 -10.20489 -10.20128 -10.18564 -10.17706 -10.16358 -10.16352 -9.48179 -9.48058 -7.24638 -7.24518 -7.23665 -7.23626 -7.23546 -7.23505 -1.05624 -0.94681 -0.92153 -0.88518 -0.84682 -0.81800 -0.77421 -0.75169 -0.74937 -0.69658 -0.67527 -0.63905 -0.61790 -0.57743 -0.56714 -0.53801 -0.51751 -0.51180 -0.48718 -0.46629 -0.45910 -0.45512 -0.45056 -0.43894 -0.43029 -0.41552 -0.40192 -0.38999 -0.38807 -0.38376 -0.37694 -0.37544 -0.36101 -0.33560 -0.33359 -0.32684 -0.29984 -0.29512 -0.28401 -0.27469 -0.27100 -0.26347 -0.06199 -0.04035 -0.01138 -0.00097 0.01008 0.01266 0.01422 0.01673 0.02427 0.02786 0.03461 0.03703 0.03861 0.04749 0.04970 0.05353 0.05754 0.06433 0.06822 0.07180 0.07603 0.08098 0.08712 0.08858 0.09173 0.10063 0.10196 0.10474 0.11021 0.11209 0.11531 0.11925 0.12238 0.12596 0.13033 0.13232 0.13751 0.13880 0.14882 0.15285 0.15883 0.16077 0.16675 0.16822 0.17619 0.17732 0.17989 0.18205 0.19044 0.19524 0.19747 0.20225 0.20603 0.20956 0.21224 0.21377 0.21969 0.22269 0.22587 0.23204 0.23770 0.24492 0.24773 0.25116 0.25373 0.25865 0.26101 0.26724 0.26972 0.27326 0.27528 0.28209 0.28428 0.28826 0.29208 0.29661 0.30650 0.30860 0.31667 0.32099 0.32821 0.33502 0.33744 0.35060 0.35432 0.35548 0.37880 0.39186 0.40081 0.41634 0.42722 0.43066 0.44050 0.44785 0.45062 0.45373 0.46011 0.46244 0.46751 0.47542 0.48525 0.48996 0.51564 0.51894 0.52700 0.53842 0.54604 0.54737 0.55353 0.56370 0.57997 0.58569 0.58815 0.60245 0.60609 0.61301 0.62196 0.62830 0.64307 0.64920 0.65338 0.65639 0.66441 0.66965 0.67473 0.67854 0.68616 0.69656 0.69819 0.70536 0.71131 0.71769 0.72215 0.73143 0.73671 0.74114 0.75335 0.76365 0.78014 0.80061 0.82947 0.83237 0.83782 0.84026 0.84596 0.85070 0.85305 0.86023 0.86198 0.86300 0.87029 0.88116 0.88790 0.89651 0.90928 0.92959 0.93083 0.93746 0.95018 0.95190 0.96355 0.96623 0.97858 0.99048 1.00762 1.02706 1.04745 1.05278 1.07251 1.07683 1.09920 1.10969 1.14503 1.15944 1.16922 1.18824 1.19389 1.20705 1.21001 1.22298 1.23842 1.24090 1.24546 1.25339 1.27235 1.28230 1.29734 1.29882 1.31428 1.32651 1.34366 1.37291 1.41143 1.43538 1.45678 1.47125 1.47776 1.49122 1.50254 1.52075 1.52666 1.53785 1.54622 1.55506 1.56078 1.57244 1.58951 1.60295 1.60488 1.60955 1.64380 1.65689 1.66764 1.67698 1.67816 1.69756 1.70108 1.71023 1.72819 1.74502 1.74946 1.77061 1.78007 1.81005 1.81577 1.82937 1.86568 1.89595 1.90287 1.90993 1.91744 1.92935 1.93947 1.94393 1.95593 1.96351 1.98946 1.99770 1.99898 2.01070 2.02140 2.04943 2.09249 2.11620 2.12394 2.13625 2.17757 2.18500 2.20238 2.22225 2.25909 2.26286 2.26957 2.28985 2.30889 2.32380 2.37671 2.39316 2.40517 2.40912 2.43729 2.44885 2.47865 2.49824 2.50557 2.50660 2.52830 2.53996 2.54415 2.55331 2.56418 2.57924 2.59502 2.62028 2.63531 2.63937 2.64468 2.66776 2.69836 2.69926 2.70700 2.71739 2.72990 2.73717 2.74134 2.74653 2.76393 2.77539 2.79534 2.81270 2.81516 2.84339 2.85414 2.86383 2.88792 2.90600 2.93179 2.95030 2.96468 2.97774 2.98787 3.01730 3.03883 3.05590 3.06990 3.13895 3.15816 3.17908 3.20170 3.21676 3.23618 3.26735 3.32567 3.33754 3.35442 3.36302 3.38557 3.51332 3.55269 3.58467 3.61233 3.66145 3.71747 3.78292 3.80290 3.80480 3.83438 3.85150 3.87886 3.94376 3.97451 4.10597 4.11183 4.20765 4.28879 4.29896 4.81889 4.82150 4.99982 5.10212 5.27327 5.78347 9.75786 9.78501 23.49217 23.55005 23.80890 23.85811 23.86191 23.92976 23.96494 24.00606 24.04687 24.04961 24.13752 25.12807 25.81804 25.82610 26.08307 26.16472 26.58965 26.59579 35.61509 50.02639 215.74654 215.77892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H 0.382201 0.378591 -0.417233 0.107459 -0.427751 -0.450930 -0.399975 -0.633537 0.294452 0.540735 -1.177312 -0.380732 0.661392 0.951092 -0.966275 -0.633856 0.340699 0.182798 0.168465 0.170504 0.169377 0.164810 0.180750 0.193420 0.189360 0.205973 0.205521 -0.00000 2.4021 3.3612 -1.9124 4.5524 -100.6840 -114.0131 -110.8902 4.8156 -3.0862 1.3718 7.8451 -5.4840 -2.3611 4.8156 -3.0862 1.3718 29.3801 17.1555 1.4107 21.3845 25.6503 -10.0987 1.8409 6.0170 -17.2280 -6.7099 -5671.3325 -1857.7080 -393.8221 32.2022 -35.8007 99.2024 -5.9260 11.7991 2.9321 -1214.9485 -1049.8138 -379.3242 -72.6111 -55.2355 18.3974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-02-26T00:00:00.000 0 Wavefunction propyzamide CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1514.482957 RMSD=3.977e-09 Dipole=0.9532432,1.2954507,-0.7880613 Quadrupole=5.8750224,-4.0804006,-1.7946218,3.4450343,-2.3967104,1.0863208 PG=C01 [X(C12H11Cl2N1O1)] 0 -3.8745302837 -2.1068781795 -0.3381408603 0 -2.4018898968 3.0949268991 0.1334774691 0 1.3284884509 -1.9097130732 0.9211673312 0 2.0798978226 -0.0118907143 -0.0985245024 0 3.5412882927 -0.2803207775 -0.0223115701 0 3.9029864496 -1.5476070245 -0.8257319495 0 3.9931071051 -0.4076822906 1.4474991803 0 1.1111671339 -0.8255419719 0.3746899992 0 -0.3041993713 -0.3354762945 0.1936175599 0 4.2019053945 0.8853650472 -0.6299863912 0 -0.6375335073 1.0214072625 0.2221608092 0 -1.2995324023 -1.3028501326 0.0343788209 0 -2.6168061562 -0.8940174374 -0.1163377322 0 -1.9709620823 1.3876171383 0.0802272024 0 -2.981342053 0.4490762284 -0.0952192486 0 4.7537341907 1.8310484865 -1.1273350684 0 1.8041685112 0.7983892102 -0.634690535 0 3.4176841547 -2.4171633847 -0.3825947452 0 3.5785434025 -1.4465364471 -1.8636614007 0 4.9844365779 -1.698524716 -0.8081003513 0 5.0771263852 -0.5334827139 1.4851709845 0 3.7228877136 0.4894929645 2.0084149591 0 3.5215205251 -1.2742183702 1.909831443 0 0.1145886626 1.7830635996 0.3809572413 0 -1.0370946972 -2.3522025016 0.0279209582 0 -4.0139874715 0.7513427326 -0.2052429909 0 5.2460778282 2.6679536018 -1.568510728 Gaussian 16 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C12H11Cl2NO)] 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8745,-2.1069,-.3381;-2.4019,3.0949,.1335;1.3285,-1.9097,.9212;2.0799,-.0119,-.0985;3.5413,-.2803,-.0223;3.903,-1.5476,-.8257;3.9931,-.4077,1.4475;1.1112,-.8255,.3747;-.3042,-.3355,.1936;4.2019,.8854,-.63;-.6375,1.0214,.2222;-1.2995,-1.3029,.0344;-2.6168,-.894,-.1163;-1.971,1.3876,.0802;-2.9813,.4491,-.0952;4.7537,1.831,-1.1273;1.8042,.7984,-.6347;3.4177,-2.4172,-.3826;3.5785,-1.4465,-1.8637;4.9844,-1.6985,-.8081;5.0771,-.5335,1.4852;3.7229,.4895,2.0084;3.5215,-1.2742,1.9098;.1146,1.7831,.381;-1.0371,-2.3522,.0279;-4.014,.7513,-.2052;5.2461,2.668,-1.5685; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/propyzamide/gaussian/octan #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 propyzamide CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 450 A 434 A 434 698 450 66 66 1210.6048072743 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0281968974 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.426773 0.000000 5.356877 6.291470 0.000000 6.316772 5.458256 2.281692 0.000000 7.643980 6.836515 2.905435 1.487792 0.000000 7.812829 7.888262 3.132223 2.492169 1.543478 0.000000 8.244725 7.408840 3.103758 2.491427 1.542953 2.544628 0.000000 5.196838 5.269709 1.233407 1.350703 2.521976 3.123563 3.103402 0.000000 4.020932 4.021391 2.381852 2.423628 3.851940 4.495414 4.477083 1.508713 0.000000 8.617860 7.005366 4.298263 2.364410 1.471226 2.459069 2.455914 3.672770 4.740649 0.000000 4.536326 2.724023 3.597960 2.924889 4.383699 5.321112 4.998658 2.548027 1.397519 4.915774 0.000000 2.723205 4.534915 2.839220 3.620054 4.947962 5.278816 5.550700 2.480949 1.397089 5.957809 2.423980 0.000000 1.761277 4.002533 4.203975 4.778859 6.189313 6.590760 6.809777 3.760795 2.399206 7.065753 2.775059 1.387469 0.000000 4.001262 1.761659 4.739825 4.289527 5.759986 6.628693 6.376728 3.805825 2.400001 6.233855 1.390067 2.773362 2.379414 0.000000 2.718400 2.718197 5.017127 5.082190 6.563691 7.205163 7.194231 4.312087 2.804647 7.216326 2.433461 2.431980 1.391845 1.390147 0.000000 9.517197 7.374957 5.470098 3.406505 2.673758 3.497149 3.495746 4.752036 5.658749 1.202576 5.616264 6.914690 7.922939 6.846633 7.925056 0.000000 6.385620 4.853359 3.159238 1.009977 2.134528 3.153606 3.252933 2.033778 2.533172 2.399318 2.597276 3.807338 4.762137 3.887147 4.828474 3.163704 0.000000 7.298948 8.032242 2.514367 2.766894 2.170525 1.089962 2.778195 2.902888 4.303238 3.403366 5.351102 4.864945 6.229441 6.612720 7.017510 4.515193 3.606489 0.000000 7.636201 7.770395 3.610062 2.723941 2.179912 1.092143 3.494977 3.388775 4.532388 2.710775 5.311940 5.236299 6.460710 6.527491 7.053569 3.558906 3.114236 1.778075 0.000000 8.880817 8.855595 4.049805 3.432867 2.170586 1.092072 2.781499 4.142862 5.552568 2.705654 6.329772 6.352527 7.674937 7.661003 8.280943 3.551482 4.047067 1.775446 1.776019 0.000000 9.269962 8.421883 4.032914 3.429800 2.166886 2.783402 1.091944 4.128838 5.537688 2.693145 6.055594 6.584717 7.867110 7.439089 8.270548 3.538471 4.120673 3.128985 3.780753 2.573909 0.000000 8.364701 6.914953 3.559697 2.718455 2.179321 3.494939 1.092048 3.349546 4.493495 2.710597 4.742036 5.686301 6.827913 6.078196 7.026636 3.563053 3.280687 3.776073 4.331515 3.783079 1.776014 0.000000 7.774849 7.571767 2.488112 2.775832 2.172878 2.775530 1.089509 2.892710 4.296831 3.402558 5.041414 5.173074 6.475258 6.371827 7.019772 4.515021 3.703997 2.563654 3.777856 3.115656 1.774524 1.777905 0.000000 5.617991 2.848666 3.924536 2.704478 4.020255 5.186658 4.580369 2.792495 2.167646 4.305116 1.082139 3.412143 3.856758 2.143907 3.404564 4.878414 2.203589 5.397718 5.240955 6.103338 5.586811 4.164345 4.826139 0.000000 2.871450 5.616496 2.567035 3.899832 5.025615 5.077450 5.576674 2.658189 2.152156 6.193691 3.402737 1.081691 2.154670 3.855009 3.412100 7.236567 4.293956 4.474125 5.069756 6.114333 6.543319 5.886852 5.048228 4.307138 0.000000 2.864705 2.864608 6.073884 6.142422 7.627581 8.267324 8.257630 5.393524 3.886231 8.227956 3.414096 3.412535 2.160377 2.158771 1.081585 8.881946 5.834173 8.080880 8.076357 9.345423 9.335771 8.051589 8.084573 4.295721 4.306768 0.000000 10.368140 7.846686 6.519282 4.400809 3.740235 4.486264 4.486177 5.751350 6.552195 2.269085 6.366671 7.821864 8.753364 7.512873 8.647800 1.066512 4.026665 5.532435 4.449361 4.439911 4.427495 4.456478 5.532963 5.560183 8.199318 9.554094 0.000000 C12H11Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9708,-2.1147,-.4085;-2.5413,3.0851,.1982;1.2269,-1.908,.8711;1.966,.0208,-.0983;3.4292,-.2378,-.0244;3.8034,-1.4816,-.8583;3.8779,-.3985,1.4431;1.0025,-.8121,.3514;-.4163,-.3289,.1784;4.0822,.948,-.6006;-.7606,1.0241,.2401;-1.4034,-1.2999,-.0081;-2.7234,-.8979,-.1524;-2.0965,1.3832,.1033;-3.0988,.4413,-.0987;4.6278,1.9103,-1.0724;1.6853,.8421,-.6147;3.3238,-2.3658,-.4386;3.481,-1.357,-1.8943;4.8859,-1.6243,-.8412;4.9628,-.5166,1.4809;3.5989,.4821,2.0256;3.412,-1.2801,1.8821;-.015,1.7875,.4202;-1.1325,-2.3466,-.0401;-4.1335,.738,-.2042;5.1147,2.7619,-1.4909; 0.6091234 0.2157891 0.1691310 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= 434 RedAO= T EigKep= 1.42D-06 NBF= 434 NBsUse= 432 1.00D-06 EigRej= 6.01D-07 NBFU= 432 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= 445 445 445 445 445 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1514.48295700488 -1514.48295700486 0.000000000018 -1514.48295700 2 1.509701731843e+03 -5.989997641048e+03 1.755235846530e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324207288 LenY= 11324004338 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 4.6255 268.04 0.0240 0.000 63 67 -0.25021 64 67 -0.18761 65 67 -0.19010 65 68 0.17453 66 67 0.55742 -1514.31297294 2 Singlet-A 4.7610 260.42 0.0208 0.000 63 67 0.31987 64 67 0.35839 65 67 0.31785 65 68 0.19306 66 67 0.31669 3 Singlet-A 5.1344 241.48 0.1338 0.000 64 67 -0.46295 65 67 0.51749 4 Singlet-A 5.3615 231.25 0.0080 0.000 63 67 0.49139 64 67 -0.27181 65 67 -0.20172 66 68 0.34986 5 Singlet-A 5.6023 221.31 0.0888 0.000 63 67 0.17543 63 68 0.25405 64 67 -0.13465 64 68 0.51126 65 67 -0.11454 65 68 0.18297 66 68 -0.24679 6 Singlet-A 5.6807 218.26 0.0678 0.000 62 68 -0.11041 63 68 0.22426 64 68 -0.33009 65 68 0.54291 66 67 -0.13093 7 Singlet-A 5.7854 214.30 0.0428 0.000 62 67 0.67848 8 Singlet-A 5.8089 213.44 0.2353 0.000 62 67 -0.11578 63 67 0.14574 64 68 -0.24791 65 67 -0.11363 66 68 -0.38424 66 69 0.45152 9 Singlet-A 5.8507 211.91 0.2109 0.000 61 67 0.17976 63 67 -0.14303 64 68 0.16808 66 68 0.32788 66 69 0.51335 10 Singlet-A 5.9033 210.02 0.0474 0.000 61 67 0.66865 66 68 -0.15171 PT5957.900S 2023-02-26T13:30:58.000 -101.56724 -101.56603 -19.10533 -14.35283 -10.29443 -10.25806 -10.25716 -10.25686 -10.21404 -10.20790 -10.20489 -10.20128 -10.18564 -10.17706 -10.16358 -10.16352 -9.48179 -9.48058 -7.24638 -7.24518 -7.23665 -7.23626 -7.23546 -7.23505 -1.05624 -0.94681 -0.92153 -0.88518 -0.84682 -0.81800 -0.77421 -0.75169 -0.74937 -0.69658 -0.67527 -0.63905 -0.61790 -0.57743 -0.56714 -0.53801 -0.51751 -0.51180 -0.48718 -0.46629 -0.45910 -0.45512 -0.45056 -0.43894 -0.43029 -0.41552 -0.40192 -0.38999 -0.38807 -0.38376 -0.37694 -0.37544 -0.36101 -0.33560 -0.33359 -0.32684 -0.29984 -0.29512 -0.28401 -0.27469 -0.27100 -0.26347 -0.06199 -0.04035 -0.01138 -0.00097 0.01008 0.01266 0.01422 0.01673 0.02427 0.02786 0.03461 0.03703 0.03861 0.04749 0.04970 0.05353 0.05754 0.06433 0.06822 0.07180 0.07603 0.08098 0.08712 0.08858 0.09173 0.10063 0.10196 0.10474 0.11021 0.11209 0.11531 0.11925 0.12238 0.12596 0.13033 0.13232 0.13751 0.13880 0.14882 0.15285 0.15883 0.16077 0.16675 0.16822 0.17619 0.17732 0.17989 0.18205 0.19044 0.19524 0.19747 0.20225 0.20603 0.20956 0.21224 0.21377 0.21969 0.22269 0.22587 0.23204 0.23770 0.24492 0.24773 0.25116 0.25373 0.25865 0.26101 0.26724 0.26972 0.27326 0.27528 0.28209 0.28428 0.28826 0.29208 0.29661 0.30650 0.30860 0.31667 0.32099 0.32821 0.33502 0.33744 0.35060 0.35432 0.35548 0.37880 0.39186 0.40081 0.41634 0.42722 0.43066 0.44050 0.44785 0.45062 0.45373 0.46011 0.46244 0.46751 0.47542 0.48525 0.48996 0.51564 0.51894 0.52700 0.53842 0.54604 0.54737 0.55353 0.56370 0.57997 0.58569 0.58815 0.60245 0.60609 0.61301 0.62196 0.62830 0.64307 0.64920 0.65338 0.65639 0.66441 0.66965 0.67473 0.67854 0.68616 0.69656 0.69819 0.70536 0.71131 0.71769 0.72215 0.73143 0.73671 0.74114 0.75335 0.76365 0.78014 0.80061 0.82947 0.83237 0.83782 0.84026 0.84596 0.85070 0.85305 0.86023 0.86198 0.86300 0.87029 0.88116 0.88790 0.89651 0.90928 0.92959 0.93083 0.93746 0.95018 0.95190 0.96355 0.96623 0.97858 0.99048 1.00762 1.02706 1.04745 1.05278 1.07251 1.07683 1.09920 1.10969 1.14503 1.15944 1.16922 1.18824 1.19389 1.20705 1.21001 1.22298 1.23842 1.24090 1.24546 1.25339 1.27235 1.28230 1.29734 1.29882 1.31428 1.32651 1.34366 1.37291 1.41143 1.43538 1.45678 1.47125 1.47776 1.49122 1.50254 1.52075 1.52666 1.53785 1.54622 1.55506 1.56078 1.57244 1.58951 1.60295 1.60488 1.60955 1.64380 1.65689 1.66764 1.67698 1.67816 1.69756 1.70108 1.71023 1.72819 1.74502 1.74946 1.77061 1.78007 1.81005 1.81577 1.82937 1.86568 1.89595 1.90287 1.90993 1.91744 1.92935 1.93947 1.94393 1.95593 1.96351 1.98946 1.99770 1.99898 2.01070 2.02140 2.04943 2.09249 2.11620 2.12394 2.13625 2.17757 2.18500 2.20238 2.22225 2.25909 2.26286 2.26957 2.28985 2.30889 2.32380 2.37671 2.39316 2.40517 2.40912 2.43729 2.44885 2.47865 2.49824 2.50557 2.50660 2.52830 2.53996 2.54415 2.55331 2.56418 2.57924 2.59502 2.62028 2.63531 2.63937 2.64468 2.66776 2.69836 2.69926 2.70700 2.71739 2.72990 2.73717 2.74134 2.74653 2.76393 2.77539 2.79534 2.81270 2.81516 2.84339 2.85414 2.86383 2.88792 2.90600 2.93179 2.95030 2.96468 2.97774 2.98787 3.01730 3.03883 3.05590 3.06990 3.13895 3.15816 3.17908 3.20170 3.21676 3.23618 3.26735 3.32567 3.33754 3.35442 3.36302 3.38557 3.51332 3.55269 3.58467 3.61233 3.66145 3.71747 3.78292 3.80290 3.80480 3.83438 3.85150 3.87886 3.94376 3.97451 4.10597 4.11183 4.20765 4.28879 4.29896 4.81889 4.82150 4.99982 5.10212 5.27327 5.78347 9.75786 9.78501 23.49217 23.55005 23.80890 23.85811 23.86191 23.92976 23.96494 24.00606 24.04687 24.04961 24.13752 25.12807 25.81804 25.82610 26.08307 26.16472 26.58965 26.59579 35.61509 50.02639 215.74654 215.77892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H 0.382201 0.378591 -0.417233 0.107459 -0.427751 -0.450930 -0.399975 -0.633537 0.294452 0.540735 -1.177312 -0.380732 0.661392 0.951092 -0.966275 -0.633856 0.340699 0.182798 0.168465 0.170504 0.169377 0.164810 0.180750 0.193420 0.189360 0.205973 0.205521 -0.00000 2.4021 3.3612 -1.9124 4.5524 -100.6840 -114.0131 -110.8902 4.8156 -3.0862 1.3718 7.8451 -5.4840 -2.3611 4.8156 -3.0862 1.3718 29.3801 17.1555 1.4107 21.3845 25.6503 -10.0987 1.8409 6.0170 -17.2280 -6.7099 -5671.3325 -1857.7080 -393.8221 32.2022 -35.8007 99.2024 -5.9260 11.7991 2.9321 -1214.9485 -1049.8138 -379.3242 -72.6111 -55.2355 18.3974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-02-26T00:00:00.000 0 Electronic spectrum propyzamide CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1514.482957 RMSD=3.978e-09 PG=C01 [X(C12H11Cl2N1O1)] 0 -3.8745302837 -2.1068781795 -0.3381408603 0 -2.4018898968 3.0949268991 0.1334774691 0 1.3284884509 -1.9097130732 0.9211673312 0 2.0798978226 -0.0118907143 -0.0985245024 0 3.5412882927 -0.2803207775 -0.0223115701 0 3.9029864496 -1.5476070245 -0.8257319495 0 3.9931071051 -0.4076822906 1.4474991803 0 1.1111671339 -0.8255419719 0.3746899992 0 -0.3041993713 -0.3354762945 0.1936175599 0 4.2019053945 0.8853650472 -0.6299863912 0 -0.6375335073 1.0214072625 0.2221608092 0 -1.2995324023 -1.3028501326 0.0343788209 0 -2.6168061562 -0.8940174374 -0.1163377322 0 -1.9709620823 1.3876171383 0.0802272024 0 -2.981342053 0.4490762284 -0.0952192486 0 4.7537341907 1.8310484865 -1.1273350684 0 1.8041685112 0.7983892102 -0.634690535 0 3.4176841547 -2.4171633847 -0.3825947452 0 3.5785434025 -1.4465364471 -1.8636614007 0 4.9844365779 -1.698524716 -0.8081003513 0 5.0771263852 -0.5334827139 1.4851709845 0 3.7228877136 0.4894929645 2.0084149591 0 3.5215205251 -1.2742183702 1.909831443 0 0.1145886626 1.7830635996 0.3809572413 0 -1.0370946972 -2.3522025016 0.0279209582 0 -4.0139874715 0.7513427326 -0.2052429909 0 5.2460778282 2.6679536018 -1.568510728 Gaussian 16 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C12H11Cl2NO)] 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8745,-2.1069,-.3381;-2.4019,3.0949,.1335;1.3285,-1.9097,.9212;2.0799,-.0119,-.0985;3.5413,-.2803,-.0223;3.903,-1.5476,-.8257;3.9931,-.4077,1.4475;1.1112,-.8255,.3747;-.3042,-.3355,.1936;4.2019,.8854,-.63;-.6375,1.0214,.2222;-1.2995,-1.3029,.0344;-2.6168,-.894,-.1163;-1.971,1.3876,.0802;-2.9813,.4491,-.0952;4.7537,1.831,-1.1273;1.8042,.7984,-.6347;3.4177,-2.4172,-.3826;3.5785,-1.4465,-1.8637;4.9844,-1.6985,-.8081;5.0771,-.5335,1.4852;3.7229,.4895,2.0084;3.5215,-1.2742,1.9098;.1146,1.7831,.381;-1.0371,-2.3522,.0279;-4.014,.7513,-.2052;5.2461,2.668,-1.5685; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/propyzamide/gaussian/octan #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 propyzamide CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 739 A 739 1083 835 66 66 1210.6048072743 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0281968974 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.426773 0.000000 5.356877 6.291470 0.000000 6.316772 5.458256 2.281692 0.000000 7.643980 6.836515 2.905435 1.487792 0.000000 7.812829 7.888262 3.132223 2.492169 1.543478 0.000000 8.244725 7.408840 3.103758 2.491427 1.542953 2.544628 0.000000 5.196838 5.269709 1.233407 1.350703 2.521976 3.123563 3.103402 0.000000 4.020932 4.021391 2.381852 2.423628 3.851940 4.495414 4.477083 1.508713 0.000000 8.617860 7.005366 4.298263 2.364410 1.471226 2.459069 2.455914 3.672770 4.740649 0.000000 4.536326 2.724023 3.597960 2.924889 4.383699 5.321112 4.998658 2.548027 1.397519 4.915774 0.000000 2.723205 4.534915 2.839220 3.620054 4.947962 5.278816 5.550700 2.480949 1.397089 5.957809 2.423980 0.000000 1.761277 4.002533 4.203975 4.778859 6.189313 6.590760 6.809777 3.760795 2.399206 7.065753 2.775059 1.387469 0.000000 4.001262 1.761659 4.739825 4.289527 5.759986 6.628693 6.376728 3.805825 2.400001 6.233855 1.390067 2.773362 2.379414 0.000000 2.718400 2.718197 5.017127 5.082190 6.563691 7.205163 7.194231 4.312087 2.804647 7.216326 2.433461 2.431980 1.391845 1.390147 0.000000 9.517197 7.374957 5.470098 3.406505 2.673758 3.497149 3.495746 4.752036 5.658749 1.202576 5.616264 6.914690 7.922939 6.846633 7.925056 0.000000 6.385620 4.853359 3.159238 1.009977 2.134528 3.153606 3.252933 2.033778 2.533172 2.399318 2.597276 3.807338 4.762137 3.887147 4.828474 3.163704 0.000000 7.298948 8.032242 2.514367 2.766894 2.170525 1.089962 2.778195 2.902888 4.303238 3.403366 5.351102 4.864945 6.229441 6.612720 7.017510 4.515193 3.606489 0.000000 7.636201 7.770395 3.610062 2.723941 2.179912 1.092143 3.494977 3.388775 4.532388 2.710775 5.311940 5.236299 6.460710 6.527491 7.053569 3.558906 3.114236 1.778075 0.000000 8.880817 8.855595 4.049805 3.432867 2.170586 1.092072 2.781499 4.142862 5.552568 2.705654 6.329772 6.352527 7.674937 7.661003 8.280943 3.551482 4.047067 1.775446 1.776019 0.000000 9.269962 8.421883 4.032914 3.429800 2.166886 2.783402 1.091944 4.128838 5.537688 2.693145 6.055594 6.584717 7.867110 7.439089 8.270548 3.538471 4.120673 3.128985 3.780753 2.573909 0.000000 8.364701 6.914953 3.559697 2.718455 2.179321 3.494939 1.092048 3.349546 4.493495 2.710597 4.742036 5.686301 6.827913 6.078196 7.026636 3.563053 3.280687 3.776073 4.331515 3.783079 1.776014 0.000000 7.774849 7.571767 2.488112 2.775832 2.172878 2.775530 1.089509 2.892710 4.296831 3.402558 5.041414 5.173074 6.475258 6.371827 7.019772 4.515021 3.703997 2.563654 3.777856 3.115656 1.774524 1.777905 0.000000 5.617991 2.848666 3.924536 2.704478 4.020255 5.186658 4.580369 2.792495 2.167646 4.305116 1.082139 3.412143 3.856758 2.143907 3.404564 4.878414 2.203589 5.397718 5.240955 6.103338 5.586811 4.164345 4.826139 0.000000 2.871450 5.616496 2.567035 3.899832 5.025615 5.077450 5.576674 2.658189 2.152156 6.193691 3.402737 1.081691 2.154670 3.855009 3.412100 7.236567 4.293956 4.474125 5.069756 6.114333 6.543319 5.886852 5.048228 4.307138 0.000000 2.864705 2.864608 6.073884 6.142422 7.627581 8.267324 8.257630 5.393524 3.886231 8.227956 3.414096 3.412535 2.160377 2.158771 1.081585 8.881946 5.834173 8.080880 8.076357 9.345423 9.335771 8.051589 8.084573 4.295721 4.306768 0.000000 10.368140 7.846686 6.519282 4.400809 3.740235 4.486264 4.486177 5.751350 6.552195 2.269085 6.366671 7.821864 8.753364 7.512873 8.647800 1.066512 4.026665 5.532435 4.449361 4.439911 4.427495 4.456478 5.532963 5.560183 8.199318 9.554094 0.000000 C12H11Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;2;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9708,-2.1147,-.4085;-2.5413,3.0851,.1982;1.2269,-1.908,.8711;1.966,.0208,-.0983;3.4292,-.2378,-.0244;3.8034,-1.4816,-.8583;3.8779,-.3985,1.4431;1.0025,-.8121,.3514;-.4163,-.3289,.1784;4.0822,.948,-.6006;-.7606,1.0241,.2401;-1.4034,-1.2999,-.0081;-2.7234,-.8979,-.1524;-2.0965,1.3832,.1033;-3.0988,.4413,-.0987;4.6278,1.9103,-1.0724;1.6853,.8421,-.6147;3.3238,-2.3658,-.4386;3.481,-1.357,-1.8943;4.8859,-1.6243,-.8412;4.9628,-.5166,1.4809;3.5989,.4821,2.0256;3.412,-1.2801,1.8821;-.015,1.7875,.4202;-1.1325,-2.3466,-.0401;-4.1335,.738,-.2042;5.1147,2.7619,-1.4909; 0.6091234 0.2157891 0.1691310 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= 739 RedAO= T EigKep= 1.20D-06 NBF= 739 NBsUse= 736 1.00D-06 EigRej= 9.66D-07 NBFU= 736 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= 821 821 821 821 821 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1514.48648922248 -1514.53270537028 -0.046216147804 -1514.53263921861 0.000066151666 -1514.53299928924 -0.000360070622 -1514.53303265633 -0.000033367092 -1514.53303561750 -0.000002961171 -1514.53303629326 -0.000000675760 -1514.53303630981 -0.000000016554 -1514.53303631731 -0.000000007496 -1514.53303631741 -0.000000000099 -1514.53303631748 -0.000000000073 -1514.53303631746 0.000000000017 -1514.53303632 12 1.509480637336e+03 -5.990088437813e+03 1.755497658489e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323212084 LenY= 11322514024 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. PT4717.400S 2023-02-26T13:40:49.000 -101.56512 -101.56396 -19.10408 -14.35137 -10.29133 -10.25587 -10.25539 -10.25500 -10.21234 -10.20575 -10.20300 -10.19941 -10.18539 -10.17677 -10.16224 -10.16220 -9.47982 -9.47867 -7.24369 -7.24253 -7.23508 -7.23468 -7.23394 -7.23352 -1.05243 -0.94447 -0.91834 -0.88184 -0.84431 -0.81614 -0.77191 -0.74954 -0.74737 -0.69595 -0.67332 -0.63707 -0.61578 -0.57573 -0.56524 -0.53628 -0.51578 -0.50942 -0.48526 -0.46461 -0.45759 -0.45390 -0.44862 -0.43748 -0.42957 -0.41479 -0.39996 -0.38855 -0.38684 -0.38285 -0.37627 -0.37493 -0.36065 -0.33477 -0.33300 -0.32596 -0.29930 -0.29469 -0.28311 -0.27411 -0.27031 -0.26264 -0.06201 -0.04133 -0.01369 -0.00175 0.00930 0.01134 0.01388 0.01575 0.02253 0.02715 0.03299 0.03542 0.03763 0.04607 0.04940 0.05183 0.05599 0.06294 0.06578 0.07049 0.07478 0.07940 0.08536 0.08676 0.09006 0.09813 0.10043 0.10309 0.10756 0.11011 0.11296 0.11666 0.12066 0.12321 0.12813 0.13004 0.13526 0.13712 0.14498 0.14905 0.15492 0.15706 0.16265 0.16333 0.17239 0.17386 0.17502 0.18162 0.18381 0.18935 0.19199 0.19515 0.19843 0.20175 0.20528 0.20758 0.21301 0.21526 0.21625 0.22457 0.22730 0.23506 0.23689 0.23951 0.24084 0.25108 0.25247 0.25651 0.25883 0.26136 0.26606 0.26822 0.26972 0.27399 0.27787 0.28236 0.28692 0.29253 0.29314 0.29626 0.30199 0.31045 0.31132 0.31708 0.31913 0.32623 0.33401 0.34542 0.34903 0.35101 0.35679 0.35748 0.35986 0.36774 0.37053 0.37486 0.38053 0.38341 0.38830 0.39583 0.39963 0.40109 0.40961 0.41308 0.42084 0.42215 0.42471 0.42877 0.43841 0.43919 0.43956 0.44818 0.45354 0.45913 0.46393 0.46983 0.47882 0.48059 0.49080 0.49443 0.49884 0.50273 0.50612 0.51189 0.52102 0.53605 0.53764 0.54519 0.54575 0.55397 0.55543 0.56151 0.56360 0.56883 0.57201 0.57724 0.57919 0.58192 0.58615 0.58977 0.59497 0.59674 0.60344 0.60865 0.61044 0.61768 0.62313 0.63361 0.63639 0.64500 0.64750 0.65214 0.65568 0.66122 0.66364 0.67118 0.68564 0.69110 0.69413 0.69645 0.71060 0.71871 0.72095 0.72604 0.73435 0.74723 0.74935 0.75787 0.76654 0.77095 0.77754 0.78816 0.78877 0.80003 0.80775 0.81520 0.82369 0.83234 0.83732 0.83807 0.84741 0.85139 0.87163 0.88028 0.88579 0.88758 0.89163 0.90350 0.91771 0.92432 0.92755 0.94991 0.95512 0.95873 0.96071 0.97469 0.98210 0.99932 1.00909 1.01342 1.02218 1.02747 1.03545 1.03984 1.04984 1.07052 1.07630 1.08006 1.09756 1.10141 1.10433 1.11252 1.11746 1.12224 1.12651 1.13355 1.14364 1.14728 1.15435 1.15732 1.16301 1.16779 1.17107 1.17300 1.17414 1.18779 1.18880 1.19664 1.20064 1.20592 1.21716 1.22585 1.22922 1.23212 1.23403 1.23808 1.24221 1.25142 1.25215 1.25953 1.26456 1.26813 1.27898 1.28790 1.29090 1.29637 1.29876 1.30829 1.31457 1.31861 1.32756 1.33072 1.33916 1.35137 1.35643 1.36758 1.38527 1.39738 1.40244 1.40572 1.41582 1.42136 1.42486 1.43242 1.44682 1.44822 1.45353 1.46163 1.47918 1.48676 1.49331 1.49844 1.50305 1.51450 1.52188 1.53129 1.54540 1.54772 1.55847 1.56745 1.57622 1.58621 1.60063 1.61460 1.61690 1.62007 1.62703 1.63660 1.64884 1.65364 1.66036 1.67784 1.69371 1.71642 1.72806 1.74721 1.77156 1.77930 1.78327 1.79788 1.80711 1.81106 1.82122 1.83354 1.83724 1.86120 1.87085 1.87527 1.88451 1.88800 1.90454 1.91173 1.92521 1.93550 1.94209 1.97201 1.98891 1.99692 1.99928 2.01345 2.02503 2.03388 2.06326 2.07373 2.08329 2.09697 2.10101 2.10319 2.12322 2.13068 2.13516 2.14458 2.15239 2.17150 2.18289 2.18816 2.20068 2.20566 2.20910 2.21263 2.23336 2.24298 2.26267 2.26543 2.27179 2.28929 2.30923 2.32347 2.33478 2.35652 2.36697 2.38272 2.39510 2.40628 2.41245 2.43789 2.47039 2.47443 2.49046 2.51740 2.53589 2.54451 2.56818 2.57046 2.58280 2.59268 2.60824 2.63249 2.63741 2.66168 2.67400 2.71731 2.73820 2.74248 2.76293 2.76778 2.78603 2.79692 2.80547 2.81253 2.82197 2.82669 2.83621 2.84842 2.86036 2.86434 2.87035 2.88031 2.88689 2.89418 2.89940 2.90510 2.91203 2.91839 2.92382 2.93835 2.94747 2.95119 2.96429 2.96900 2.97162 2.97924 2.98265 2.99144 3.03451 3.05070 3.05403 3.06635 3.07788 3.09150 3.09774 3.10479 3.10795 3.13693 3.14171 3.15049 3.16621 3.17805 3.19607 3.19742 3.20158 3.21975 3.22709 3.23475 3.24380 3.25551 3.27132 3.27957 3.28373 3.29690 3.30067 3.32174 3.34508 3.34917 3.37563 3.37738 3.38308 3.40278 3.42490 3.42894 3.44585 3.45557 3.46795 3.47891 3.48719 3.50278 3.52525 3.52982 3.54878 3.58462 3.60095 3.60239 3.62632 3.63530 3.64885 3.67026 3.67713 3.70843 3.71628 3.72344 3.74217 3.75449 3.78065 3.79011 3.80795 3.81350 3.81586 3.83318 3.84400 3.88207 3.90330 3.91795 3.92931 3.94074 3.95264 3.98305 3.98514 4.00579 4.02478 4.05167 4.08709 4.10992 4.12156 4.14769 4.15590 4.18928 4.20849 4.21739 4.23321 4.25254 4.25939 4.27175 4.29940 4.31373 4.32083 4.32889 4.33316 4.34106 4.34257 4.35577 4.36346 4.37181 4.38240 4.38529 4.42089 4.42998 4.44095 4.45301 4.48048 4.51591 4.53646 4.55385 4.57668 4.58395 4.59549 4.60512 4.61070 4.61438 4.62671 4.64394 4.66878 4.68505 4.69324 4.71988 4.74881 4.78465 4.80725 4.84946 4.86347 4.89685 4.93518 4.94572 4.98972 4.99893 5.12590 5.14750 5.15073 5.15392 5.18512 5.19675 5.20502 5.24415 5.24668 5.25430 5.26523 5.37665 5.39180 5.41317 5.45270 5.46435 5.50023 5.56387 5.59900 5.62204 5.67318 5.72405 5.76723 5.78916 5.79786 5.80734 5.84290 5.87212 5.87988 5.88785 5.91537 5.92209 5.94554 5.97227 6.03130 6.15424 6.28666 6.35567 6.37490 6.52400 6.80298 6.96257 7.01117 7.02131 7.09791 7.10705 7.12826 7.13229 7.15527 7.16954 7.18766 7.21067 7.23872 7.26394 7.26642 7.28656 7.29105 7.33308 7.34087 7.35492 7.36793 7.38706 7.40879 7.41805 7.42372 7.42747 7.44263 7.49674 7.50219 7.57710 7.59764 7.62070 7.63823 7.63954 7.67445 7.69999 7.75206 7.77108 7.83158 7.83967 7.87586 7.90795 7.91874 7.95416 7.96544 7.97657 8.01594 8.08563 8.12003 8.22768 8.24265 8.24853 8.26429 8.30257 8.39269 8.43669 8.46300 8.58197 8.65891 8.75941 8.86617 9.35456 10.01638 10.01684 10.40917 10.63204 10.88497 11.19646 11.40832 14.44702 14.47870 14.67829 14.85131 15.10028 23.98511 24.01003 24.37778 24.39010 24.64175 24.90278 24.96959 25.17207 25.35868 25.38404 25.77264 26.01259 26.06611 26.97459 27.03817 27.16905 28.09057 28.19860 36.16433 50.44924 216.01610 216.03222 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H -0.297120 -0.311553 -0.857761 -0.562160 -0.424667 -0.361877 -0.311299 0.573957 0.961554 0.196256 -1.058326 -0.913058 1.183669 1.318387 -1.083846 -0.135369 0.272205 0.182963 0.161652 0.170948 0.172382 0.162749 0.182597 0.172578 0.176093 0.172239 0.256808 -0.00000 2.3824 3.3032 -1.8741 4.4832 -100.7035 -113.8400 -110.4341 4.7258 -3.0655 1.3667 7.6224 -5.5142 -2.1082 4.7258 -3.0655 1.3667 28.4314 16.5520 1.4721 21.1286 25.3908 -9.7485 1.2917 5.9253 -16.9397 -6.5143 -5668.6713 -1856.2648 -392.8039 30.6752 -35.8863 98.3527 -6.2808 11.8880 3.1073 -1215.2598 -1047.0979 -378.0855 -72.0119 -54.6021 18.0275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-02-26T00:00:00.000 0 Single Point propyzamideCONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1514.5330363 RMSD=6.079e-09 Dipole=0.9453826,1.2730926,-0.7724192 Quadrupole=5.708483,-4.1018269,-1.6066562,3.3798869,-2.3786364,1.0878042 PG=C01 [X(C12H11Cl2N1O1)] 0 -3.8745302837 -2.1068781795 -0.3381408603 0 -2.4018898968 3.0949268991 0.1334774691 0 1.3284884509 -1.9097130732 0.9211673312 0 2.0798978226 -0.0118907143 -0.0985245024 0 3.5412882927 -0.2803207775 -0.0223115701 0 3.9029864496 -1.5476070245 -0.8257319495 0 3.9931071051 -0.4076822906 1.4474991803 0 1.1111671339 -0.8255419719 0.3746899992 0 -0.3041993713 -0.3354762945 0.1936175599 0 4.2019053945 0.8853650472 -0.6299863912 0 -0.6375335073 1.0214072625 0.2221608092 0 -1.2995324023 -1.3028501326 0.0343788209 0 -2.6168061562 -0.8940174374 -0.1163377322 0 -1.9709620823 1.3876171383 0.0802272024 0 -2.981342053 0.4490762284 -0.0952192486 0 4.7537341907 1.8310484865 -1.1273350684 0 1.8041685112 0.7983892102 -0.634690535 0 3.4176841547 -2.4171633847 -0.3825947452 0 3.5785434025 -1.4465364471 -1.8636614007 0 4.9844365779 -1.698524716 -0.8081003513 0 5.0771263852 -0.5334827139 1.4851709845 0 3.7228877136 0.4894929645 2.0084149591 0 3.5215205251 -1.2742183702 1.909831443 0 0.1145886626 1.7830635996 0.3809572413 0 -1.0370946972 -2.3522025016 0.0279209582 0 -4.0139874715 0.7513427326 -0.2052429909 0 5.2460778282 2.6679536018 -1.568510728