Gaussian 16 GINC-DEPAZ11 APULGAR Optimization dicloran/ CONF1 octanol EM64L-G16RevC.01 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 16 16 52 52 304 (5D, 7F) 6-311+G(d,p) 42 42 C1[X(C6H4Cl2N2O2)] C1[X(C6H4Cl2N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 202.98239999999993 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;1;2;5;6;3;4;13;14;15;16/rA:16nCl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.5003,2.7007,-.0002;-1.5003,-2.7007,-.0003;3.4196,1.0681,-.0004;3.4196,-1.0681,0;2.8468,0,-.0001;-2.734,0,-.0006;1.4111,0,.0003;-1.3993,0,0;.7256,1.2084,.0002;.7256,-1.2084,.0002;-.6469,1.1957,.0001;-.6469,-1.1957,0;1.2528,2.1515,.0002;1.2528,-2.1515,.0002;-3.262,.856,.0013;-3.262,-.856,.0013; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595540/Gau-7775.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595540/" chk=/home/apulgar/almacen/pesticidas/F2-F4/dicloran/gaussian/octanol/CONF1/opt- #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 dicloran/ CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 16 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 5 5 7 8 15 16 9 10 11 12 11 13 12 14 1.7301 1.7301 1.212 1.212 1.4357 1.3346 1.0058 1.0058 1.3893 1.3893 1.4127 1.4127 1.3726 1.0805 1.3726 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 8 8 15 5 5 9 6 6 11 7 7 11 7 7 12 1 1 8 2 2 8 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 7 15 16 16 9 10 10 11 12 12 11 13 13 12 14 14 8 9 9 8 10 10 123.5928 118.2036 118.2036 121.6693 121.6692 116.6609 119.5662 119.5661 120.8676 122.1794 122.1794 115.6412 119.0387 121.2291 119.7322 119.0387 121.2292 119.7322 118.2664 119.0267 122.7069 118.2664 119.0267 122.7069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 3 4 4 15 15 16 16 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 13 13 7 7 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 9 10 9 10 11 12 11 12 11 13 11 13 12 14 12 14 1 9 1 9 2 10 2 10 1 8 1 8 2 8 2 8 0.0011 179.9796 179.9965 -0.025 -0.1535 179.8691 -179.869 0.1536 179.9745 -0.0158 -0.0038 -179.994 -179.9732 0.0143 0.0051 179.9926 0.0148 -179.9797 179.9936 -0.0009 -0.0131 179.9811 -179.9919 0.0023 -179.9928 0.0017 -0.0024 179.9921 179.9897 -0.0044 0.002 -179.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 316 A 304 A 498 316 861.2164355053 16 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= 304 RedAO= T EigKep= 1.17D-06 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Berny optimization. local minimum Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01220 0.01908 0.01997 0.02151 0.02166 0.02201 0.02281 0.02285 0.02352 0.02361 0.02556 0.02556 0.11056 0.14743 0.16000 0.16000 0.16038 0.19891 0.22257 0.23497 0.25000 0.25000 0.25000 0.25000 0.25855 0.28058 0.32115 0.32497 0.35488 0.35930 0.37521 0.42209 0.42347 0.46164 0.46689 0.46859 0.48226 0.48628 0.52939 0.59114 0.85370 0.99010 -6.22847444e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.32412 3.32412 2.33305 2.33305 2.72979 2.54339 1.90542 1.90542 2.63799 2.63799 2.68735 2.68735 2.59972 2.04203 2.59972 2.04203 2.14302 2.07008 2.07008 2.11632 2.11632 2.05054 2.08319 2.08319 2.11680 2.13277 2.13277 2.01764 2.07351 2.10343 2.10624 2.07351 2.10343 2.10624 2.06930 2.07143 2.14245 2.06930 2.07143 2.14245 -0.00011 3.14151 3.14156 -0.00000 -0.00203 3.13991 -3.13991 0.00203 3.14154 -0.00006 -0.00008 3.14150 -3.14154 0.00006 0.00009 -3.14150 0.00050 -3.14108 -3.14141 0.00019 -0.00050 3.14109 3.14141 -0.00019 3.14154 -0.00006 -0.00005 3.14154 -3.14155 0.00005 0.00004 -3.14154 0.00004 0.00004 0.00003 0.00003 -0.00020 -0.00014 0.00003 0.00003 0.00016 0.00016 0.00009 0.00009 0.00004 0.00000 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00007 0.00007 -0.00015 0.00001 0.00001 -0.00001 0.00008 -0.00003 -0.00005 0.00008 -0.00003 -0.00005 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 -0.00016 -0.00017 -0.00017 -0.00053 -0.00015 -0.00005 -0.00005 0.00006 0.00006 -0.00001 -0.00001 -0.00007 -0.00005 -0.00007 -0.00005 -0.00019 0.00008 0.00008 0.00004 0.00004 -0.00008 0.00012 0.00012 -0.00025 0.00014 0.00014 -0.00028 0.00009 -0.00001 -0.00007 0.00009 -0.00001 -0.00007 0.00002 -0.00020 0.00018 0.00002 -0.00020 0.00018 0.00010 0.00010 -0.00009 -0.00009 0.00003 0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00032 0.00032 0.00021 0.00021 -0.00029 -0.00019 0.00010 0.00010 0.00033 0.00033 0.00015 0.00015 0.00008 0.00004 0.00008 0.00004 0.00008 -0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00021 0.00021 -0.00043 -0.00005 -0.00005 0.00009 0.00029 -0.00011 -0.00018 0.00029 -0.00011 -0.00018 -0.00012 0.00023 -0.00012 -0.00012 0.00023 -0.00012 0.00001 -0.00002 0.00005 0.00002 0.00011 0.00006 -0.00006 -0.00011 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00003 -0.00011 -0.00011 -0.00006 -0.00006 0.00011 0.00011 0.00006 0.00005 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00015 0.00015 0.00004 0.00004 -0.00082 -0.00034 0.00005 0.00005 0.00039 0.00039 0.00014 0.00014 0.00001 -0.00001 0.00001 -0.00001 -0.00010 0.00005 0.00005 0.00004 0.00004 -0.00008 0.00034 0.00034 -0.00068 0.00009 0.00009 -0.00019 0.00037 -0.00012 -0.00025 0.00037 -0.00012 -0.00025 -0.00010 0.00004 0.00006 -0.00010 0.00004 0.00006 0.00011 0.00008 -0.00004 -0.00007 0.00014 0.00009 -0.00009 -0.00014 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00011 -0.00011 -0.00006 -0.00006 0.00011 0.00010 0.00006 0.00005 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 3.32428 3.32428 2.33309 2.33309 2.72897 2.54306 1.90548 1.90548 2.63838 2.63838 2.68749 2.68749 2.59973 2.04202 2.59973 2.04202 2.14292 2.07013 2.07013 2.11636 2.11636 2.05045 2.08353 2.08353 2.11613 2.13287 2.13287 2.01745 2.07388 2.10331 2.10599 2.07388 2.10331 2.10599 2.06921 2.07147 2.14251 2.06921 2.07147 2.14251 -0.00001 -3.14159 3.14151 -0.00007 -0.00188 3.14000 -3.14000 0.00189 3.14155 -0.00005 -0.00005 3.14153 -3.14155 0.00005 0.00006 -3.14153 0.00039 -3.14119 -3.14147 0.00014 -0.00039 3.14119 3.14147 -0.00013 3.14156 -0.00005 -0.00003 3.14156 -3.14156 0.00004 0.00002 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000052 0.000948 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.110758e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 5 5 7 8 15 16 9 10 11 12 11 13 12 14 1.7591 1.7591 1.2346 1.2346 1.4445 1.3459 1.0083 1.0083 1.396 1.396 1.4221 1.4221 1.3757 1.0806 1.3757 1.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 3 3 4 8 8 15 5 5 9 6 6 11 7 7 11 7 7 12 1 1 8 2 2 8 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 7 15 16 16 9 10 10 11 12 12 11 13 13 12 14 14 8 9 9 8 10 10 122.7857 118.6071 118.6071 121.2563 121.2563 117.4871 119.358 119.358 121.2839 122.199 122.199 115.602 118.8034 120.5178 120.6788 118.8034 120.5178 120.6788 118.5622 118.6842 122.7536 118.5622 118.6842 122.7536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3 3 4 4 15 15 16 16 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 13 13 7 7 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 9 10 9 10 11 12 11 12 11 13 11 13 12 14 12 14 1 9 1 9 2 10 2 10 1 8 1 8 2 8 2 -0.0065 -180.0046 179.998 -0.0001 -0.1161 179.9035 -179.9035 0.116 179.9971 -0.0035 -0.0048 179.9946 -179.9969 0.0033 0.005 -179.9948 0.0289 -179.9707 -179.9895 0.0109 -0.0286 179.9709 179.9898 -0.0107 179.9968 -0.0036 -0.0026 179.997 -179.9974 0.0031 0.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0156373433 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 0 202.98239999999993 AuxInfo=1/0/N:7;8;9;10;11;12;1;2;5;6;3;4;13;14;15;16/rA:16nCl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.5003,2.7007,-.0002;-1.5003,-2.7007,-.0003;3.4196,1.0681,-.0004;3.4196,-1.0681,0;2.8468,0,-.0001;-2.7339,0,-.0006;1.4111,0,.0003;-1.3993,0,0;.7256,1.2084,.0002;.7256,-1.2084,.0002;-.6469,1.1957,.0001;-.6469,-1.1957,0;1.2528,2.1515,.0002;1.2528,-2.1515,.0002;-3.262,.856,.0013;-3.262,-.856,.0013; 0.000000 5.401438 0.000000 5.183678 6.197520 0.000000 6.197519 5.183676 2.136236 0.000000 5.117699 5.117699 1.212016 1.212016 0.000000 2.969136 2.969134 6.245529 6.245527 5.580709 0.000000 3.971148 3.971149 2.274842 2.274842 1.435683 4.145025 0.000000 2.702606 2.702606 4.935838 4.935837 4.246075 1.334634 2.810391 0.000000 2.679872 4.498377 2.697634 3.527021 2.441212 3.664486 1.389251 2.444441 0.000000 4.498377 2.679874 3.527020 2.697632 2.441212 3.664486 1.389251 2.444441 2.416704 0.000000 1.730109 3.988789 4.068501 4.654176 3.692645 2.405280 2.380155 1.412732 1.372571 2.768272 0.000000 3.988789 1.730110 4.654176 4.068499 3.692644 2.405280 2.380155 1.412733 2.768272 1.372571 2.391430 0.000000 2.807351 5.578885 2.422528 3.880850 2.677644 4.530266 2.157346 3.415090 1.080536 3.400998 2.126640 3.848776 0.000000 5.578885 2.807352 3.880849 2.422524 2.677643 4.530266 2.157346 3.415090 3.400998 1.080536 3.848776 2.126640 4.303064 0.000000 2.550795 3.969102 6.684926 6.953088 6.168435 1.005765 4.750821 2.049951 4.003110 4.490242 2.637034 3.323862 4.697002 5.424817 0.000000 3.969104 2.550791 6.953088 6.684922 6.168433 1.005765 4.750820 2.049950 4.490241 4.003109 3.323862 2.637032 5.424817 4.697000 1.711994 0.000000 C6H4Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98239999999993 AuxInfo=1/0/N:7;8;9;10;11;12;1;2;5;6;3;4;13;14;15;16/rA:16nCl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.5146,2.7007,-.0001;-1.5146,-2.7007,-.0002;3.4053,1.0681,-.0003;3.4053,-1.0681,.0001;2.8324,0,0;-2.7483,0,-.0005;1.3968,0,.0004;-1.4136,0,0;.7113,1.2084,.0003;.7113,-1.2084,.0003;-.6612,1.1957,.0001;-.6612,-1.1957,.0001;1.2385,2.1515,.0003;1.2385,-2.1515,.0002;-3.2763,.856,.0014;-3.2763,-.856,.0014; 0.8063129 0.5986167 0.3435563 -101.57476 -101.57476 -19.16543 -19.16540 -14.56440 -14.35447 -10.26785 -10.25610 -10.25608 -10.23938 -10.21254 -10.21253 -9.48995 -9.48995 -7.25443 -7.25443 -7.24467 -7.24467 -7.24450 -7.24450 -1.26154 -1.08139 -0.98240 -0.91240 -0.90292 -0.86958 -0.80059 -0.76188 -0.71726 -0.64317 -0.61269 -0.57631 -0.56863 -0.56354 -0.56019 -0.53093 -0.48462 -0.47765 -0.46283 -0.45439 -0.45271 -0.39686 -0.38764 -0.35935 -0.34959 -0.34511 -0.33738 -0.33411 -0.33297 -0.31230 -0.27147 -0.23964 -0.10171 -0.04259 -0.01345 -0.00107 0.00269 0.01479 0.02460 0.03065 0.04459 0.04743 0.04973 0.06156 0.07463 0.07598 0.08206 0.08594 0.09713 0.10134 0.10327 0.11559 0.11777 0.12599 0.12742 0.13196 0.14782 0.15409 0.16048 0.16358 0.16598 0.16669 0.17174 0.17436 0.18233 0.18389 0.19719 0.20132 0.21237 0.21400 0.21646 0.22412 0.22751 0.23117 0.23570 0.23759 0.24075 0.24161 0.25322 0.25878 0.27275 0.28106 0.28403 0.29377 0.29902 0.30391 0.30871 0.31059 0.31577 0.34185 0.35487 0.37128 0.37834 0.37912 0.39623 0.40836 0.43558 0.44281 0.45326 0.45422 0.45661 0.48622 0.50064 0.50785 0.51614 0.53001 0.54235 0.54477 0.56616 0.57095 0.58992 0.59584 0.60136 0.60292 0.62808 0.63988 0.66319 0.66732 0.67435 0.70178 0.70859 0.73112 0.74625 0.78758 0.81571 0.82057 0.83093 0.83216 0.83694 0.83794 0.84260 0.85574 0.86388 0.87003 0.87885 0.89293 0.89486 0.90304 0.93204 0.94598 0.95628 0.95989 0.96108 0.97571 1.00080 1.04305 1.05246 1.05557 1.06389 1.08759 1.10755 1.11513 1.15520 1.16409 1.16617 1.16988 1.17975 1.22536 1.22712 1.25703 1.25875 1.26275 1.31246 1.31965 1.35356 1.36500 1.41138 1.47716 1.47880 1.51821 1.55608 1.57255 1.58233 1.59544 1.59944 1.62086 1.63660 1.68512 1.73220 1.76203 1.77728 1.78072 1.83639 1.84202 1.86336 1.88049 1.89602 1.92306 1.93405 1.94187 1.96301 2.01125 2.01176 2.09472 2.14638 2.17105 2.22342 2.22347 2.24878 2.25612 2.27747 2.28407 2.35495 2.36401 2.40851 2.46564 2.46720 2.47763 2.48402 2.48959 2.54600 2.56329 2.56470 2.63255 2.66109 2.67869 2.68980 2.73813 2.75657 2.76362 2.76469 2.77706 2.78571 2.82481 2.86413 2.86521 2.88549 2.90612 2.93372 2.95895 3.03570 3.05026 3.12864 3.14190 3.17447 3.20809 3.27746 3.32551 3.32749 3.37879 3.38928 3.43512 3.53513 3.54685 3.71611 3.72907 3.73198 3.80953 3.82403 3.85920 3.86692 4.04509 4.10814 4.55328 4.75294 4.76004 4.81687 4.98003 5.01114 5.02824 5.10288 5.17653 5.77170 6.28032 9.76677 9.79491 23.48794 23.83760 23.92375 23.96438 24.08964 24.15408 25.81398 25.83179 26.18321 26.31229 26.64122 26.69337 35.43573 35.67548 49.89895 50.02037 215.75781 215.79031 1-A. -8.5215 0.0000 0.0073 8.5215 -92.6158 -83.9620 -83.6575 0.0000 -0.0215 0.0012 -5.8707 2.7831 3.0876 0.0000 -0.0215 0.0012 -157.9068 0.0000 0.0009 -9.0245 0.0000 0.0865 7.7871 -0.0000 0.0018 0.0040 -2203.3703 -1467.7281 -90.4470 0.0001 -0.2646 0.0001 0.0011 -0.0424 -0.0013 -597.7574 -351.4898 -273.9485 0.0135 -0.0127 -0.0000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98239999999993 AuxInfo=1/0/N:7;8;9;10;11;12;1;2;5;6;3;4;13;14;15;16/rA:16nCl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.5097,2.7383,.0003;-1.5097,-2.7383,.0003;3.4452,1.0839,-.0002;3.4452,-1.0839,-.0001;2.8541,0,-.0001;-2.7542,0,-.0005;1.4096,0,0;-1.4083,0,0;.7252,1.2167,.0001;.7252,-1.2167,.0001;-.6505,1.2034,.0001;-.6505,-1.2034,.0001;1.2675,2.1513,.0001;1.2675,-2.1513,.0001;-3.2773,.862,.0009;-3.2773,-.862,.0009; 0.000000 5.476606 0.000000 5.223824 6.257821 0.000000 6.257821 5.223825 2.167762 0.000000 5.151796 5.151796 1.234596 1.234596 0.000000 3.007825 3.007825 6.293428 6.293428 5.608264 0.000000 4.002542 4.002542 2.306239 2.306239 1.444540 4.163723 0.000000 2.740181 2.740181 4.973037 4.973037 4.262357 1.345907 2.817817 0.000000 2.703686 4.542745 2.723300 3.562490 2.452077 3.685928 1.395965 2.455976 0.000000 4.542745 2.703686 3.562490 2.723300 2.452077 3.685928 1.395965 2.455976 2.433372 0.000000 1.759051 4.034232 4.097453 4.691094 3.705430 2.423544 2.385766 1.422083 1.375715 2.783718 0.000000 4.034232 1.759051 4.691094 4.097453 3.705430 2.423544 2.385766 1.422083 2.783718 1.375715 2.406740 0.000000 2.838535 5.623283 2.425282 3.899892 2.673120 4.560915 2.156021 3.433346 1.080595 3.411404 2.139454 3.864281 0.000000 5.623283 2.838535 3.899892 2.425282 2.673120 4.560915 2.156021 3.433346 3.411404 1.080595 3.864281 2.139454 4.302670 0.000000 2.577841 4.010789 6.726230 6.998514 6.191732 1.008306 4.765502 2.058262 4.018197 4.510079 2.648952 3.341548 4.724193 5.453018 0.000000 4.010789 2.577841 6.998514 6.726230 6.191732 1.008306 4.765502 2.058262 4.510079 4.018197 3.341548 2.648952 5.453018 4.724193 1.723908 0.000000 C6H4Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98239999999993 AuxInfo=1/0/N:7;8;9;10;11;12;1;2;5;6;3;4;13;14;15;16/rA:16nCl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.5229,2.7383,.0002;-1.5229,-2.7383,.0002;3.432,1.0839,-.0003;3.432,-1.0839,-.0002;2.8409,0,-.0002;-2.7674,0,-.0006;1.3963,0,-.0001;-1.4215,0,0;.7119,1.2167,0;.7119,-1.2167,0;-.6637,1.2034,.0001;-.6637,-1.2034,.0001;1.2542,2.1513,0;1.2542,-2.1513,0;-3.2906,.862,.0008;-3.2906,-.862,.0008; 0.7858429 0.5913438 0.3374295 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= 313 313 313 313 313 MxSgAt= 16 MxSgA2= 16. 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= 304 RedAO= T EigKep= 1.23D-06 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 313 313 313 313 313 MxSgAt= 16 MxSgA2= 16. 1 -3.35263420e+00 9.99809992e-07 2.87267839e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 7 6 6 6 6 6 6 1 1 1 1 -0.005876302 0.012823988 0.000003482 -0.005876055 -0.012823920 0.000003534 0.016940523 0.027628770 -0.000013389 0.016940598 -0.027628615 -0.000002780 -0.022239875 -0.000000152 0.000030325 -0.011874216 -0.000000034 -0.000000957 -0.004549789 -0.000000054 -0.000009141 0.004988319 -0.000000126 0.000006419 0.000715581 0.005504414 -0.000012127 0.000715313 -0.005504533 -0.000013329 0.004295711 -0.003637113 0.000005385 0.004295632 0.003637315 0.000005926 0.001382072 -0.000710210 0.000002618 0.001382093 0.000710192 0.000003212 -0.000619772 0.002221825 -0.000004559 -0.000619832 -0.002221749 -0.000004620 0.027628770 0.008316991 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1411.52618923963 -1411.52620819929 -0.000018959659 -1411.52620721127 0.000000988026 -1411.52620906803 -0.000001856763 -1411.52620907753 -0.000000009501 -1411.52620908288 -0.000000005349 -1411.52620908344 -0.000000000561 -1411.52620908350 -0.000000000057 -1411.52620908350 -0.000000000008 -1411.52620908354 -0.000000000036 -1411.52620908356 -0.000000000021 -1411.52620908 11 1.407493431154e+03 -5.040515935780e+03 1.368266819821e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246522204 LenY= 4246421907 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) PT9537.700S 2022-12-14T17:45:54.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N C C C C C C H H H H 0.245178 0.245178 -0.096670 -0.096670 -0.153048 -0.159530 -0.466024 -2.766121 -0.926010 -0.926017 2.064265 2.064267 0.200164 0.200164 0.285437 0.285437 -0.00000 -101.57595 -101.57595 -19.16762 -19.16760 -14.56422 -14.35752 -10.27448 -10.26186 -10.26184 -10.24536 -10.21707 -10.21706 -9.49048 -9.49047 -7.25510 -7.25510 -7.24518 -7.24518 -7.24506 -7.24506 -1.24277 -1.06659 -0.97844 -0.91029 -0.89657 -0.86629 -0.80006 -0.76430 -0.71750 -0.64343 -0.61375 -0.57406 -0.56835 -0.56110 -0.54935 -0.52829 -0.48468 -0.47597 -0.46296 -0.45502 -0.45002 -0.39763 -0.38480 -0.35905 -0.34935 -0.34488 -0.33822 -0.33358 -0.33160 -0.31131 -0.27471 -0.24201 -0.10892 -0.04543 -0.02178 -0.00708 0.00074 0.01092 0.02340 0.02771 0.04437 0.04740 0.04926 0.05915 0.07415 0.07527 0.08141 0.08376 0.09600 0.10018 0.10240 0.11433 0.11758 0.12236 0.12563 0.13131 0.14390 0.15205 0.15445 0.16314 0.16439 0.16582 0.16971 0.17308 0.17940 0.18044 0.19676 0.20036 0.21175 0.21329 0.21381 0.22113 0.22376 0.23003 0.23481 0.23540 0.23974 0.24068 0.25251 0.25752 0.26454 0.27499 0.28211 0.28957 0.29827 0.30137 0.30602 0.30716 0.31190 0.33980 0.34795 0.36262 0.37102 0.37727 0.39283 0.40083 0.43106 0.43665 0.45260 0.45382 0.45516 0.48105 0.49660 0.49739 0.51482 0.52752 0.53577 0.53947 0.56542 0.57057 0.58737 0.59416 0.59470 0.59813 0.62425 0.63731 0.65975 0.66707 0.66930 0.70042 0.70346 0.72711 0.74472 0.79222 0.81615 0.82150 0.83116 0.83319 0.83402 0.83874 0.84402 0.85430 0.86139 0.86886 0.87443 0.89208 0.89452 0.90152 0.92741 0.94159 0.94897 0.95459 0.95768 0.96787 0.99440 1.04091 1.04223 1.04785 1.06091 1.08295 1.10702 1.10927 1.15022 1.16093 1.16315 1.17110 1.17639 1.21781 1.21942 1.25126 1.25359 1.25521 1.29946 1.31509 1.34858 1.35958 1.41260 1.47098 1.47283 1.51446 1.55318 1.55939 1.57415 1.58805 1.58880 1.61479 1.62409 1.68557 1.72009 1.75127 1.76831 1.77187 1.82379 1.83365 1.85666 1.87136 1.89012 1.91994 1.92666 1.93246 1.95902 2.00368 2.00373 2.07905 2.13184 2.15970 2.21816 2.21819 2.24206 2.25324 2.26230 2.27175 2.34368 2.35344 2.39804 2.44828 2.45247 2.46984 2.47660 2.47740 2.53460 2.54429 2.55973 2.62733 2.65205 2.66536 2.68228 2.72754 2.75335 2.76267 2.76339 2.77751 2.78392 2.81876 2.85826 2.85869 2.87799 2.89433 2.91535 2.95245 3.02741 3.04066 3.11058 3.11825 3.15177 3.18764 3.25720 3.28976 3.31028 3.34454 3.35126 3.40597 3.51328 3.51918 3.68439 3.70415 3.71277 3.76051 3.81056 3.84190 3.86142 4.02913 4.10202 4.52188 4.72194 4.74502 4.79960 4.97232 5.00357 5.00838 5.09727 5.15651 5.73776 6.23569 9.75508 9.78242 23.47933 23.81686 23.89847 23.93276 24.07180 24.12993 25.80964 25.82629 26.16389 26.29460 26.60867 26.67917 35.38948 35.65679 49.88540 49.99029 215.74549 215.77695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N C C C C C C H H H H 0.260829 0.260829 -0.100983 -0.100983 -0.161769 -0.167203 -0.494050 -2.777627 -0.939974 -0.939974 2.087391 2.087391 0.204180 0.204180 0.288881 0.288881 -0.00000 -3.45117884e+00 2.58029575e-07 2.02162441e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7720 0.0000 0.0051 8.7720 -93.7234 -84.2817 -83.9550 0.0000 -0.0138 0.0003 -6.4033 3.0383 3.3650 0.0000 -0.0138 0.0003 -164.2093 0.0000 0.0029 -9.1238 0.0000 0.0653 7.5852 -0.0000 0.0033 0.0012 -2249.0185 -1504.6169 -90.9901 0.0000 -0.0998 0.0000 0.0033 0.0357 0.0031 -609.5320 -357.2970 -280.7740 0.0049 0.0094 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1411.5262091 4.049E-9 1.077E-4 -4.7607107,2.2589236,2.5017871,-0.0000009,-0.0102579,0.0002504 C01 [X(C6H4Cl2N2O2)] -3.4511788 -0.000001 0.0020216 -0.000027474 0.000032425 -0.000001414 -0.000027470 -0.000032429 -0.000001346 0.000014964 0.000025703 0.000004225 0.000014972 -0.000025730 0.000003872 -0.000226120 0.000000034 -0.000010308 0.000197166 0.000000004 0.000011769 0.000577218 -0.000000008 0.000003452 -0.000251641 0.000000002 -0.000006037 -0.000138484 0.000007772 0.000000643 -0.000138486 -0.000007769 0.000000847 0.000041991 0.000099507 0.000000086 0.000041987 -0.000099508 0.000000080 -0.000009822 0.000007268 0.000000167 -0.000009821 -0.000007271 0.000000184 -0.000029490 0.000017216 -0.000003123 -0.000029492 -0.000017216 -0.000003097 202.98239999999993 AuxInfo=1/0/N:7;8;9;10;11;12;1;2;5;6;3;4;13;14;15;16/rA:16nCl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.5097,2.7383,.0003;-1.5097,-2.7383,.0003;3.4452,1.0839,-.0002;3.4452,-1.0839,-.0001;2.8541,0,-.0001;-2.7542,0,-.0005;1.4096,0,0;-1.4083,0,0;.7252,1.2167,.0001;.7252,-1.2167,.0001;-.6505,1.2034,.0001;-.6505,-1.2034,.0001;1.2675,2.1513,.0001;1.2675,-2.1513,.0001;-3.2773,.862,.0009;-3.2773,-.862,.0009; Gaussian 16 GINC-DEPAZ11 APULGAR Optimization dicloran/ CONF1 octanol EM64L-G16RevC.01 42 C1[X(C6H4Cl2N2O2)] 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 0 202.98239999999993 AuxInfo=1/0/N:7;8;9;10;11;12;1;2;5;6;3;4;13;14;15;16/rA:16nCl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.5097,2.7383,.0003;-1.5097,-2.7383,.0003;3.4452,1.0839,-.0002;3.4452,-1.0839,-.0001;2.8541,0,-.0001;-2.7542,0,-.0005;1.4096,0,0;-1.4083,0,0;.7252,1.2167,.0001;.7252,-1.2167,.0001;-.6505,1.2034,.0001;-.6505,-1.2034,.0001;1.2675,2.1513,.0001;1.2675,-2.1513,.0001;-3.2773,.862,.0009;-3.2773,-.862,.0009; Optimization dicloran/ 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 35 35 16 16 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/F2-F4/dicloran/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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 5 5 7 8 15 16 9 10 11 12 11 13 12 14 1.7591 1.7591 1.2346 1.2346 1.4445 1.3459 1.0083 1.0083 1.396 1.396 1.4221 1.4221 1.3757 1.0806 1.3757 1.0806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 8 8 15 5 5 9 6 6 11 7 7 11 7 7 12 1 1 8 2 2 8 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 7 15 16 16 9 10 10 11 12 12 11 13 13 12 14 14 8 9 9 8 10 10 122.7857 118.6071 118.6071 121.2563 121.2563 117.4871 119.358 119.358 121.2839 122.199 122.199 115.602 118.8034 120.5178 120.6788 118.8034 120.5178 120.6788 118.5622 118.6842 122.7536 118.5622 118.6842 122.7536 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 3 4 4 15 15 16 16 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 13 13 7 7 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 9 10 9 10 11 12 11 12 11 13 11 13 12 14 12 14 1 9 1 9 2 10 2 10 1 8 1 8 2 8 2 8 -0.0065 179.9954 179.998 -0.0001 -0.1161 179.9035 -179.9035 0.116 179.9971 -0.0035 -0.0048 179.9946 -179.9969 0.0033 0.005 -179.9948 0.0289 -179.9707 -179.9895 0.0109 -0.0286 179.9709 179.9898 -0.0107 179.9968 -0.0036 -0.0026 179.997 -179.9974 0.0031 0.0025 -179.997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00141 0.00331 0.01287 0.01410 0.01809 0.01888 0.02077 0.02402 0.02414 0.02642 0.02884 0.03034 0.11140 0.11172 0.11408 0.12003 0.14021 0.15514 0.15779 0.17339 0.20573 0.21932 0.23414 0.24000 0.24204 0.25516 0.27069 0.34554 0.36573 0.37324 0.38636 0.40333 0.41317 0.45339 0.47160 0.47312 0.47529 0.51041 0.51802 0.52213 0.55597 0.71778 Angle between quadratic step and forces= 63.81 degrees. 1 2 0.00033099 0.00000041 0.00000058 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.32412 3.32412 2.33305 2.33305 2.72979 2.54339 1.90542 1.90542 2.63799 2.63799 2.68735 2.68735 2.59972 2.04203 2.59972 2.04203 2.14302 2.07008 2.07008 2.11632 2.11632 2.05054 2.08319 2.08319 2.11680 2.13277 2.13277 2.01764 2.07351 2.10343 2.10624 2.07351 2.10343 2.10624 2.06930 2.07143 2.14245 2.06930 2.07143 2.14245 -0.00011 3.14151 3.14156 -0.00000 -0.00203 3.13991 -3.13991 0.00203 3.14154 -0.00006 -0.00008 3.14150 -3.14154 0.00006 0.00009 -3.14150 0.00050 -3.14108 -3.14141 0.00019 -0.00050 3.14109 3.14141 -0.00019 3.14154 -0.00006 -0.00005 3.14154 -3.14155 0.00005 0.00004 -3.14154 0.00004 0.00004 0.00003 0.00003 -0.00020 -0.00014 0.00003 0.00003 0.00016 0.00016 0.00009 0.00009 0.00004 0.00000 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00008 0.00007 -0.00015 0.00001 0.00001 -0.00001 0.00008 -0.00003 -0.00005 0.00008 -0.00003 -0.00005 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00015 0.00017 0.00017 -0.00117 -0.00046 0.00009 0.00009 0.00048 0.00048 0.00030 0.00030 -0.00006 0.00003 -0.00006 0.00003 -0.00013 0.00006 0.00006 0.00013 0.00013 -0.00025 0.00044 0.00044 -0.00088 0.00009 0.00009 -0.00018 0.00055 -0.00017 -0.00037 0.00055 -0.00017 -0.00037 -0.00009 0.00011 -0.00002 -0.00009 0.00011 -0.00002 0.00011 0.00008 0.00003 0.00000 0.00217 0.00181 -0.00180 -0.00217 0.00005 0.00006 0.00008 0.00009 -0.00005 -0.00005 -0.00009 -0.00009 -0.00051 -0.00052 -0.00017 -0.00018 0.00051 0.00051 0.00017 0.00017 0.00005 0.00006 0.00004 0.00005 -0.00004 -0.00005 -0.00004 -0.00005 0.00015 0.00015 0.00017 0.00017 -0.00117 -0.00046 0.00009 0.00009 0.00048 0.00048 0.00030 0.00030 -0.00006 0.00003 -0.00006 0.00003 -0.00013 0.00006 0.00006 0.00013 0.00013 -0.00025 0.00044 0.00044 -0.00088 0.00009 0.00009 -0.00018 0.00055 -0.00017 -0.00037 0.00055 -0.00017 -0.00037 -0.00009 0.00011 -0.00002 -0.00009 0.00011 -0.00002 0.00011 0.00008 0.00003 0.00000 0.00217 0.00181 -0.00180 -0.00217 0.00005 0.00006 0.00008 0.00009 -0.00005 -0.00005 -0.00009 -0.00009 -0.00051 -0.00052 -0.00017 -0.00018 0.00051 0.00051 0.00017 0.00017 0.00005 0.00006 0.00004 0.00005 -0.00004 -0.00005 -0.00004 -0.00005 3.32427 3.32427 2.33322 2.33322 2.72862 2.54294 1.90551 1.90551 2.63847 2.63847 2.68764 2.68764 2.59966 2.04206 2.59966 2.04206 2.14289 2.07015 2.07015 2.11645 2.11645 2.05028 2.08363 2.08363 2.11592 2.13286 2.13286 2.01746 2.07406 2.10326 2.10587 2.07406 2.10326 2.10587 2.06921 2.07154 2.14244 2.06921 2.07154 2.14244 -0.00000 3.14159 3.14159 -0.00000 0.00014 -3.14147 3.14147 -0.00014 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14159 -3.14158 0.00001 0.00001 -3.14159 3.14158 -0.00001 3.14159 -0.00001 -0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000052 0.001741 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.529308e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 5 5 7 8 15 16 9 10 11 12 11 13 12 14 1.7591 1.7591 1.2346 1.2346 1.4445 1.3459 1.0083 1.0083 1.396 1.396 1.4221 1.4221 1.3757 1.0806 1.3757 1.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 3 3 4 8 8 15 5 5 9 6 6 11 7 7 11 7 7 12 1 1 8 2 2 8 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 7 15 16 16 9 10 10 11 12 12 11 13 13 12 14 14 8 9 9 8 10 10 122.7857 118.6071 118.6071 121.2563 121.2563 117.4871 119.358 119.358 121.2839 122.199 122.199 115.602 118.8034 120.5178 120.6788 118.8034 120.5178 120.6788 118.5622 118.6842 122.7536 118.5622 118.6842 122.7536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3 3 4 4 15 15 16 16 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 13 13 7 7 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 9 10 9 10 11 12 11 12 11 13 11 13 12 14 12 14 1 9 1 9 2 10 2 10 1 8 1 8 2 8 2 -0.0065 179.9954 179.998 -0.0001 -0.1161 -180.0965 180.0965 0.116 179.9971 -0.0035 -0.0048 179.9946 -179.9969 0.0033 0.005 -179.9948 0.0289 180.0293 -179.9895 0.0109 -0.0286 -180.0291 179.9898 -0.0107 179.9968 -0.0036 -0.0026 179.997 -179.9974 0.0031 0.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 316 A 304 A 304 498 316 52 52 853.2421418471 16 16 16 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 -0.0157919501 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.476606 0.000000 5.223824 6.257821 0.000000 6.257821 5.223825 2.167762 0.000000 5.151796 5.151796 1.234596 1.234596 0.000000 3.007825 3.007825 6.293428 6.293428 5.608264 0.000000 4.002542 4.002542 2.306239 2.306239 1.444540 4.163723 0.000000 2.740181 2.740181 4.973037 4.973037 4.262357 1.345907 2.817817 0.000000 2.703686 4.542745 2.723300 3.562490 2.452077 3.685928 1.395965 2.455976 0.000000 4.542745 2.703686 3.562490 2.723300 2.452077 3.685928 1.395965 2.455976 2.433372 0.000000 1.759051 4.034232 4.097453 4.691094 3.705430 2.423544 2.385766 1.422083 1.375715 2.783718 0.000000 4.034232 1.759051 4.691094 4.097453 3.705430 2.423544 2.385766 1.422083 2.783718 1.375715 2.406740 0.000000 2.838535 5.623283 2.425282 3.899892 2.673120 4.560915 2.156021 3.433346 1.080595 3.411404 2.139454 3.864281 0.000000 5.623283 2.838535 3.899892 2.425282 2.673120 4.560915 2.156021 3.433346 3.411404 1.080595 3.864281 2.139454 4.302670 0.000000 2.577841 4.010789 6.726230 6.998514 6.191732 1.008306 4.765502 2.058262 4.018197 4.510079 2.648952 3.341548 4.724193 5.453018 0.000000 4.010789 2.577841 6.998514 6.726230 6.191732 1.008306 4.765502 2.058262 4.510079 4.018197 3.341548 2.648952 5.453018 4.724193 1.723908 0.000000 C6H4Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98239999999993 AuxInfo=1/0/N:7;8;9;10;11;12;1;2;5;6;3;4;13;14;15;16/rA:16nCl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.5229,2.7383,.0002;-1.5229,-2.7383,.0002;3.432,1.0839,-.0003;3.432,-1.0839,-.0002;2.8409,0,-.0002;-2.7674,0,-.0006;1.3963,0,-.0001;-1.4215,0,0;.7119,1.2167,0;.7119,-1.2167,0;-.6637,1.2034,.0001;-.6637,-1.2034,.0001;1.2542,2.1513,0;1.2542,-2.1513,0;-3.2906,.862,.0008;-3.2906,-.862,.0008; 0.7858429 0.5913438 0.3374295 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= 304 RedAO= T EigKep= 1.23D-06 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 313 313 313 313 313 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -1411.52620908347 -1411.52620908 1 1.407493431843e+03 -5.040515936998e+03 1.368266820349e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246522204 LenY= 4246421907 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= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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. 4909 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1102195593. 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.57D-14 1.96D-09 XBig12= 4.19D+02 1.76D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.57D-14 1.96D-09 XBig12= 7.81D+01 3.68D+00. 48 vectors produced by pass 2 Test12= 2.57D-14 1.96D-09 XBig12= 5.54D-01 1.10D-01. 48 vectors produced by pass 3 Test12= 2.57D-14 1.96D-09 XBig12= 1.09D-02 1.62D-02. 48 vectors produced by pass 4 Test12= 2.57D-14 1.96D-09 XBig12= 5.86D-05 1.49D-03. 48 vectors produced by pass 5 Test12= 2.57D-14 1.96D-09 XBig12= 2.14D-07 9.18D-05. 37 vectors produced by pass 6 Test12= 2.57D-14 1.96D-09 XBig12= 5.16D-10 3.69D-06. 3 vectors produced by pass 7 Test12= 2.57D-14 1.96D-09 XBig12= 7.22D-13 1.26D-07. 1 vectors produced by pass 8 Test12= 2.57D-14 1.96D-09 XBig12= 1.28D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 329 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.404 -0.000 196.064 0.004 -0.002 80.097 332.307 -0.000 241.514 0.013 -0.003 94.344 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7157S 2022-12-14T17:50:57.000 -101.57595 -101.57595 -19.16762 -19.16760 -14.56422 -14.35752 -10.27448 -10.26186 -10.26184 -10.24536 -10.21707 -10.21706 -9.49048 -9.49047 -7.25510 -7.25510 -7.24518 -7.24518 -7.24506 -7.24506 -1.24277 -1.06659 -0.97844 -0.91029 -0.89657 -0.86629 -0.80006 -0.76430 -0.71750 -0.64343 -0.61375 -0.57406 -0.56835 -0.56110 -0.54935 -0.52829 -0.48468 -0.47597 -0.46296 -0.45502 -0.45002 -0.39763 -0.38480 -0.35905 -0.34935 -0.34488 -0.33822 -0.33358 -0.33160 -0.31131 -0.27471 -0.24201 -0.10892 -0.04543 -0.02178 -0.00708 0.00074 0.01092 0.02340 0.02771 0.04437 0.04740 0.04926 0.05915 0.07415 0.07527 0.08141 0.08376 0.09600 0.10018 0.10240 0.11433 0.11758 0.12236 0.12563 0.13131 0.14390 0.15205 0.15445 0.16314 0.16439 0.16582 0.16971 0.17308 0.17940 0.18044 0.19676 0.20036 0.21175 0.21329 0.21381 0.22113 0.22376 0.23003 0.23481 0.23540 0.23974 0.24068 0.25251 0.25752 0.26454 0.27499 0.28211 0.28957 0.29827 0.30137 0.30602 0.30716 0.31190 0.33980 0.34795 0.36262 0.37102 0.37727 0.39283 0.40083 0.43106 0.43665 0.45260 0.45382 0.45516 0.48105 0.49660 0.49739 0.51482 0.52752 0.53577 0.53947 0.56542 0.57057 0.58737 0.59416 0.59470 0.59813 0.62425 0.63731 0.65975 0.66707 0.66930 0.70042 0.70346 0.72711 0.74472 0.79222 0.81615 0.82150 0.83116 0.83319 0.83402 0.83874 0.84402 0.85430 0.86139 0.86886 0.87443 0.89208 0.89452 0.90152 0.92741 0.94159 0.94897 0.95459 0.95768 0.96787 0.99440 1.04091 1.04223 1.04785 1.06091 1.08295 1.10702 1.10927 1.15022 1.16093 1.16315 1.17110 1.17639 1.21781 1.21942 1.25126 1.25359 1.25521 1.29946 1.31509 1.34858 1.35958 1.41260 1.47098 1.47283 1.51446 1.55318 1.55939 1.57415 1.58805 1.58880 1.61479 1.62409 1.68557 1.72009 1.75127 1.76831 1.77187 1.82379 1.83365 1.85666 1.87136 1.89012 1.91994 1.92666 1.93246 1.95902 2.00368 2.00373 2.07905 2.13184 2.15970 2.21816 2.21819 2.24206 2.25324 2.26230 2.27175 2.34368 2.35344 2.39804 2.44828 2.45247 2.46984 2.47660 2.47740 2.53460 2.54429 2.55973 2.62733 2.65205 2.66536 2.68228 2.72754 2.75335 2.76267 2.76339 2.77751 2.78392 2.81876 2.85826 2.85869 2.87799 2.89433 2.91535 2.95245 3.02741 3.04066 3.11058 3.11825 3.15177 3.18764 3.25720 3.28976 3.31028 3.34454 3.35126 3.40597 3.51328 3.51918 3.68439 3.70415 3.71277 3.76051 3.81056 3.84190 3.86142 4.02913 4.10202 4.52188 4.72194 4.74502 4.79960 4.97232 5.00357 5.00838 5.09727 5.15651 5.73776 6.23569 9.75508 9.78242 23.47933 23.81686 23.89847 23.93276 24.07180 24.12993 25.80964 25.82629 26.16389 26.29460 26.60867 26.67917 35.38948 35.65679 49.88540 49.99029 215.74549 215.77695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N C C C C C C H H H H 0.260829 0.260829 -0.100983 -0.100983 -0.161769 -0.167203 -0.494050 -2.777627 -0.939974 -0.939974 2.087391 2.087391 0.204180 0.204180 0.288881 0.288881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O N N C C C C C C 0.260829 0.260829 -0.100983 -0.100983 -0.161769 0.410559 -0.494050 -2.777627 -0.735795 -0.735795 2.087391 2.087391 0.00000 -3.45117889e+00 -6.03792129e-07 2.02163507e-03 2.79403762e+02 -6.50424774e-06 1.96064077e+02 4.20834222e-03 -1.60618023e-03 8.00970032e+01 -10.4494 -0.0020 -0.0016 -0.0010 12.1943 24.1055 49.4165 101.0452 124.5773 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.2934 100.9628 124.5769 174.2784 213.5327 218.1637 239.6889 329.2778 336.2189 360.4479 380.3359 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1970.08 2078.84 2151.36 2175.23 2291.09 2323.88 2387.36 4646.76 4646.86 5159.74 5321.87 0.099905 0.110680 0.111625 0.062269 -1411.426304 -1411.415529 -1411.414584 -1411.463940 69.453 39.493 103.878 0.000 0.000 0.000 0.889 2.981 41.872 0.889 2.981 31.994 67.676 33.531 30.012 1 0.595 1.978 4.846 2 0.604 1.948 3.436 3 0.610 1.928 3.028 4 0.627 1.874 2.389 5 0.644 1.820 2.013 6 0.646 1.813 1.974 7 0.657 1.780 1.805 8 0.712 1.617 1.264 9 0.717 1.603 1.230 10 0.735 1.554 1.120 11 0.750 1.512 1.038 12 0.752 1.506 1.027 13 0.826 1.319 0.740 14 0.884 1.185 0.588 15 0.887 1.180 0.584 16 0.891 1.171 0.574 17 0.971 1.006 0.429 0.228274e-28 -28.641543 -65.949591 0.204816e+18 17.311365 39.860891 0.896446e-43 -43.047476 -99.120476 1 0.419401e+01 0.622629 1.433657 2 0.203232e+01 0.307993 0.709180 3 0.163864e+01 0.214484 0.493867 4 0.115471e+01 0.062473 0.143850 5 0.928817e+00 -0.032070 -0.073844 6 0.907370e+00 -0.042216 -0.097205 7 0.818179e+00 -0.087152 -0.200675 8 0.567694e+00 -0.245886 -0.566173 9 0.553588e+00 -0.256813 -0.591335 10 0.508356e+00 -0.293832 -0.676574 11 0.475272e+00 -0.323058 -0.743869 12 0.471001e+00 -0.326978 -0.752894 13 0.359999e+00 -0.443699 -1.021654 14 0.302181e+00 -0.519733 -1.196729 15 0.300391e+00 -0.522313 -1.202669 16 0.296753e+00 -0.527604 -1.214853 17 0.240917e+00 -0.618133 -1.423303 0.804326e+03 2.905432 6.690005 1 0.472371e+01 0.674283 1.552594 2 0.259293e+01 0.413790 0.952787 3 0.221323e+01 0.345026 0.794451 4 0.175832e+01 0.245097 0.564356 5 0.155485e+01 0.191687 0.441377 6 0.153601e+01 0.186395 0.429189 7 0.145886e+01 0.164014 0.377657 8 0.125649e+01 0.099159 0.228322 9 0.124596e+01 0.095505 0.219908 10 0.121304e+01 0.083875 0.193129 11 0.118984e+01 0.075490 0.173821 12 0.118691e+01 0.074417 0.171351 13 0.111612e+01 0.047709 0.109855 14 0.108422e+01 0.035118 0.080861 15 0.108330e+01 0.034747 0.080009 16 0.108143e+01 0.033999 0.078286 17 0.105501e+01 0.023258 0.053554 0.100000e+01 0.000000 0.000000 0.116183e+09 8.065144 18.570680 0.219174e+07 6.340789 14.600205 anol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7720 -0.0000 0.0051 8.7720 -93.7234 -84.2817 -83.9550 -0.0000 -0.0138 0.0003 -6.4033 3.0383 3.3650 -0.0000 -0.0138 0.0003 -164.2093 -0.0000 0.0029 -9.1238 -0.0000 0.0653 7.5852 -0.0000 0.0033 0.0012 -2249.0185 -1504.6169 -90.9901 -0.0001 -0.0998 -0.0000 0.0033 0.0357 0.0031 -609.5321 -357.2970 -280.7740 0.0049 0.0094 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1411.5262091 8.45E-9 1.077E-4 0.0999046 0.1106804 -1411.4155287 -1411.4145845 -1411.4639405 -4.7607111,2.2589233,2.5017879,-0.0000063,-0.0102578,0.0002504 C01 [X(C6H4Cl2N2O2)] -3.4511789 -0.0000019 0.0020216 -0.3411983 0.3309188 0.0000719 0.4078347 -0.797052 -0.0000255 -0.000063 -0.0000555 -0.0756025 -0.3411978 -0.3309185 0.000072 -0.4078343 -0.7970525 0.0000254 -0.0000589 0.0000522 -0.0756025 -1.6950414 -0.5942099 0.0000708 -1.1456835 -1.4274522 0.0000587 0.0002218 0.000165 -0.3254836 -1.695043 0.5942097 -0.0000021 1.1456834 -1.4274506 0.0000785 0.0001049 -0.000025 -0.3254835 4.5890299 0.0000007 -0.0000591 0.0000006 2.3927564 -0.0001445 -0.0004036 -0.0001408 0.2775456 -2.8805009 -0.0000009 -0.0007328 -0.000001 -0.30677 -0.000001 -0.0055484 -0.0000008 -0.616131 -2.2346605 -0.0000004 -0.000076 -0.0000006 -0.1532426 0.0000067 0.000182 0.0000106 0.0207559 2.9737153 0.0000011 0.000814 0.0000012 -0.2776588 -0.0000009 0.0022612 -0.0000021 0.147644 0.847833 -0.1503438 0.0000961 -0.4698107 -0.0998214 0.0000016 0.0000652 -0.0000123 -0.0714347 0.8478326 0.1503439 0.0000965 0.4698113 -0.0998209 -0.0000005 0.0000136 -0.0000019 -0.0714342 -0.6332422 -0.3994209 -0.0002375 -1.4616294 1.0884895 -0.0000276 -0.0001698 0.0001575 -0.0150094 -0.6332433 0.39942 -0.0002375 1.4616282 1.0884908 0.00003 -0.0001757 -0.0001491 -0.0150094 0.1901491 -0.0097767 -0.000007 0.0035834 0.117635 -0.0000057 -0.0000308 -0.0000115 0.1904393 0.1901491 0.0097768 -0.0000045 -0.0035833 0.117635 0.0000043 -0.0000214 0.0000131 0.1904393 0.4077093 -0.0516987 0.0000677 -0.186472 0.2906569 -0.0001662 0.0018125 -0.000262 0.3821833 0.4077092 0.0516988 0.0000676 0.1864721 0.2906571 0.0001669 0.0018105 0.0002626 0.3821833 279.4037624|0.0000244|196.0640774|0.0042083|-0.0016062|80.0970032 -0.000027476 0.000032429 -0.000001414 -0.000027473 -0.000032432 -0.000001346 0.000014994 0.000025764 0.000004224 0.000014960 -0.000025687 0.000003871 -0.000226137 -0.000000093 -0.000010305 0.000197158 0.000000004 0.000011769 0.000577214 0.000000011 0.000003451 -0.000251619 -0.000000001 -0.000006037 -0.000138505 0.000007769 0.000000642 -0.000138492 -0.000007769 0.000000847 0.000041986 0.000099507 0.000000086 0.000042013 -0.000099505 0.000000081 -0.000009820 0.000007270 0.000000167 -0.000009823 -0.000007268 0.000000184 -0.000029488 0.000017214 -0.000003123 -0.000029490 -0.000017214 -0.000003097 202.98239999999993 AuxInfo=1/0/N:7;8;9;10;11;12;1;2;5;6;3;4;13;14;15;16/rA:16nCl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.5097,2.7383,.0003;-1.5097,-2.7383,.0003;3.4452,1.0839,-.0002;3.4452,-1.0839,-.0001;2.8541,0,-.0001;-2.7542,0,-.0005;1.4096,0,0;-1.4083,0,0;.7252,1.2167,.0001;.7252,-1.2167,.0001;-.6505,1.2034,.0001;-.6505,-1.2034,.0001;1.2675,2.1513,.0001;1.2675,-2.1513,.0001;-3.2773,.862,.0009;-3.2773,-.862,.0009; Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(C6H4Cl2N2O2)] 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 0 202.98239999999993 AuxInfo=1/0/N:7;8;9;10;11;12;1;2;5;6;3;4;13;14;15;16/rA:16nCl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.5097,2.7383,.0003;-1.5097,-2.7383,.0003;3.4452,1.0839,-.0002;3.4452,-1.0839,-.0001;2.8541,0,-.0001;-2.7542,0,-.0005;1.4096,0,0;-1.4083,0,0;.7252,1.2167,.0001;.7252,-1.2167,.0001;-.6505,1.2034,.0001;-.6505,-1.2034,.0001;1.2675,2.1513,.0001;1.2675,-2.1513,.0001;-3.2773,.862,.0009;-3.2773,-.862,.0009; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/dicloran/gaussian/octanol/CONF1/o #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 dicloran/ 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 35 35 16 16 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 316 A 304 A 304 498 316 52 52 853.2421418471 16 16 16 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 -0.0157919501 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.476606 0.000000 5.223824 6.257821 0.000000 6.257821 5.223825 2.167762 0.000000 5.151796 5.151796 1.234596 1.234596 0.000000 3.007825 3.007825 6.293428 6.293428 5.608264 0.000000 4.002542 4.002542 2.306239 2.306239 1.444540 4.163723 0.000000 2.740181 2.740181 4.973037 4.973037 4.262357 1.345907 2.817817 0.000000 2.703686 4.542745 2.723300 3.562490 2.452077 3.685928 1.395965 2.455976 0.000000 4.542745 2.703686 3.562490 2.723300 2.452077 3.685928 1.395965 2.455976 2.433372 0.000000 1.759051 4.034232 4.097453 4.691094 3.705430 2.423544 2.385766 1.422083 1.375715 2.783718 0.000000 4.034232 1.759051 4.691094 4.097453 3.705430 2.423544 2.385766 1.422083 2.783718 1.375715 2.406740 0.000000 2.838535 5.623283 2.425282 3.899892 2.673120 4.560915 2.156021 3.433346 1.080595 3.411404 2.139454 3.864281 0.000000 5.623283 2.838535 3.899892 2.425282 2.673120 4.560915 2.156021 3.433346 3.411404 1.080595 3.864281 2.139454 4.302670 0.000000 2.577841 4.010789 6.726230 6.998514 6.191732 1.008306 4.765502 2.058262 4.018197 4.510079 2.648952 3.341548 4.724193 5.453018 0.000000 4.010789 2.577841 6.998514 6.726230 6.191732 1.008306 4.765502 2.058262 4.510079 4.018197 3.341548 2.648952 5.453018 4.724193 1.723908 0.000000 C6H4Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98239999999993 AuxInfo=1/0/N:7;8;9;10;11;12;1;2;5;6;3;4;13;14;15;16/rA:16nCl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.5229,2.7383,.0002;-1.5229,-2.7383,.0002;3.432,1.0839,-.0003;3.432,-1.0839,-.0002;2.8409,0,-.0002;-2.7674,0,-.0006;1.3963,0,-.0001;-1.4215,0,0;.7119,1.2167,0;.7119,-1.2167,0;-.6637,1.2034,.0001;-.6637,-1.2034,.0001;1.2542,2.1513,0;1.2542,-2.1513,0;-3.2906,.862,.0008;-3.2906,-.862,.0008; 0.7858429 0.5913438 0.3374295 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= 304 RedAO= T EigKep= 1.23D-06 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 313 313 313 313 313 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -1411.52620908351 -1411.52620908350 0.000000000010 -1411.52620908 2 1.407493431339e+03 -5.040515936712e+03 1.368266820567e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246522204 LenY= 4246421907 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. PT295S 2022-12-14T17:51:10.000 -101.57595 -101.57595 -19.16762 -19.16760 -14.56422 -14.35752 -10.27448 -10.26186 -10.26184 -10.24536 -10.21707 -10.21706 -9.49048 -9.49047 -7.25510 -7.25510 -7.24518 -7.24518 -7.24506 -7.24506 -1.24277 -1.06659 -0.97844 -0.91029 -0.89657 -0.86629 -0.80006 -0.76430 -0.71750 -0.64343 -0.61375 -0.57406 -0.56835 -0.56110 -0.54935 -0.52829 -0.48468 -0.47597 -0.46296 -0.45502 -0.45002 -0.39763 -0.38480 -0.35905 -0.34935 -0.34488 -0.33822 -0.33358 -0.33160 -0.31131 -0.27471 -0.24201 -0.10892 -0.04543 -0.02178 -0.00708 0.00074 0.01092 0.02340 0.02771 0.04437 0.04740 0.04926 0.05915 0.07415 0.07527 0.08141 0.08376 0.09600 0.10018 0.10240 0.11433 0.11758 0.12236 0.12563 0.13131 0.14390 0.15205 0.15445 0.16314 0.16439 0.16582 0.16971 0.17308 0.17940 0.18044 0.19676 0.20036 0.21175 0.21329 0.21381 0.22113 0.22376 0.23003 0.23481 0.23540 0.23974 0.24068 0.25251 0.25752 0.26454 0.27499 0.28211 0.28957 0.29827 0.30137 0.30602 0.30716 0.31190 0.33980 0.34795 0.36262 0.37102 0.37727 0.39283 0.40083 0.43106 0.43665 0.45260 0.45382 0.45516 0.48105 0.49660 0.49739 0.51482 0.52752 0.53577 0.53947 0.56542 0.57057 0.58737 0.59416 0.59470 0.59813 0.62425 0.63731 0.65975 0.66707 0.66930 0.70042 0.70346 0.72711 0.74472 0.79222 0.81615 0.82150 0.83116 0.83319 0.83402 0.83874 0.84402 0.85430 0.86139 0.86886 0.87443 0.89208 0.89452 0.90152 0.92741 0.94159 0.94897 0.95459 0.95768 0.96787 0.99440 1.04091 1.04223 1.04785 1.06091 1.08295 1.10702 1.10927 1.15022 1.16093 1.16315 1.17110 1.17639 1.21781 1.21942 1.25126 1.25359 1.25521 1.29946 1.31509 1.34858 1.35958 1.41260 1.47098 1.47283 1.51446 1.55318 1.55939 1.57415 1.58805 1.58880 1.61479 1.62409 1.68557 1.72009 1.75127 1.76831 1.77187 1.82379 1.83365 1.85666 1.87136 1.89012 1.91994 1.92666 1.93246 1.95902 2.00368 2.00373 2.07905 2.13184 2.15970 2.21816 2.21819 2.24206 2.25324 2.26230 2.27175 2.34368 2.35344 2.39804 2.44828 2.45247 2.46984 2.47660 2.47740 2.53460 2.54429 2.55973 2.62733 2.65205 2.66536 2.68228 2.72754 2.75335 2.76267 2.76339 2.77751 2.78392 2.81876 2.85826 2.85869 2.87799 2.89433 2.91535 2.95245 3.02741 3.04066 3.11058 3.11825 3.15177 3.18764 3.25720 3.28976 3.31028 3.34454 3.35126 3.40597 3.51328 3.51918 3.68439 3.70415 3.71277 3.76051 3.81056 3.84190 3.86142 4.02913 4.10202 4.52188 4.72194 4.74502 4.79960 4.97232 5.00357 5.00838 5.09727 5.15651 5.73776 6.23569 9.75508 9.78242 23.47933 23.81686 23.89847 23.93276 24.07180 24.12993 25.80964 25.82629 26.16389 26.29460 26.60867 26.67917 35.38948 35.65679 49.88540 49.99029 215.74549 215.77695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N C C C C C C H H H H 0.260829 0.260829 -0.100983 -0.100983 -0.161769 -0.167203 -0.494050 -2.777627 -0.939974 -0.939974 2.087391 2.087391 0.204180 0.204180 0.288881 0.288881 -0.00000 -8.7720 -0.0000 0.0051 8.7720 -93.7234 -84.2817 -83.9550 0.0000 -0.0138 0.0003 -6.4033 3.0383 3.3650 0.0000 -0.0138 0.0003 -164.2093 -0.0000 0.0029 -9.1238 0.0000 0.0653 7.5852 -0.0000 0.0033 0.0012 -2249.0185 -1504.6169 -90.9901 0.0000 -0.0998 0.0000 0.0033 0.0357 0.0031 -609.5320 -357.2970 -280.7740 0.0049 0.0094 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 APULGAR 2022-12-14T00:00:00.000 0 Wavefunction dicloran/ CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1411.5262091 RMSD=5.646e-09 Dipole=-3.4511788,-0.0000013,0.0020216 Quadrupole=-4.7607106,2.2589235,2.5017871,-0.0000026,-0.0102578,0.0002504 PG=C01 [X(C6H4Cl2N2O2)] 0 -1.5096888396 2.738302518 0.0003041292 0 -1.5096869555 -2.7383035424 0.0003058688 0 3.4452314222 1.0838821713 -0.0002491587 0 3.4452322216 -1.0838797209 -0.0001154935 0 2.8541057162 0.0000010129 -0.0000935296 0 -2.7541581196 -0.0000009839 -0.0004979767 0 1.4095652253 0.0000005013 0.0000186492 0 -1.4082515613 -0.0000004879 0.0000384517 0 0.7251714416 1.2166860409 0.0000869121 0 0.7251722915 -1.2166855204 0.0000965835 0 -0.6504789157 1.2033696972 0.0001325059 0 -0.6504780759 -1.2033701389 0.0001373223 0 1.2674952714 2.1513353691 0.0001125308 0 1.2674967841 -2.1513344623 0.000126898 0 -3.2773362682 0.8619527688 0.0008905399 0 -3.2773356215 -0.8619551228 0.0008937537 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(C6H4Cl2N2O2)] 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 0 202.98239999999993 AuxInfo=1/0/N:7;8;9;10;11;12;1;2;5;6;3;4;13;14;15;16/rA:16nCl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.5097,2.7383,.0003;-1.5097,-2.7383,.0003;3.4452,1.0839,-.0002;3.4452,-1.0839,-.0001;2.8541,0,-.0001;-2.7542,0,-.0005;1.4096,0,0;-1.4083,0,0;.7252,1.2167,.0001;.7252,-1.2167,.0001;-.6505,1.2034,.0001;-.6505,-1.2034,.0001;1.2675,2.1513,.0001;1.2675,-2.1513,.0001;-3.2773,.862,.0009;-3.2773,-.862,.0009; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/dicloran/gaussian/octanol/CONF1/o #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 dicloran/ 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 35 35 16 16 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 316 A 304 A 304 498 316 52 52 853.2421418471 16 16 16 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 -0.0157919501 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.476606 0.000000 5.223824 6.257821 0.000000 6.257821 5.223825 2.167762 0.000000 5.151796 5.151796 1.234596 1.234596 0.000000 3.007825 3.007825 6.293428 6.293428 5.608264 0.000000 4.002542 4.002542 2.306239 2.306239 1.444540 4.163723 0.000000 2.740181 2.740181 4.973037 4.973037 4.262357 1.345907 2.817817 0.000000 2.703686 4.542745 2.723300 3.562490 2.452077 3.685928 1.395965 2.455976 0.000000 4.542745 2.703686 3.562490 2.723300 2.452077 3.685928 1.395965 2.455976 2.433372 0.000000 1.759051 4.034232 4.097453 4.691094 3.705430 2.423544 2.385766 1.422083 1.375715 2.783718 0.000000 4.034232 1.759051 4.691094 4.097453 3.705430 2.423544 2.385766 1.422083 2.783718 1.375715 2.406740 0.000000 2.838535 5.623283 2.425282 3.899892 2.673120 4.560915 2.156021 3.433346 1.080595 3.411404 2.139454 3.864281 0.000000 5.623283 2.838535 3.899892 2.425282 2.673120 4.560915 2.156021 3.433346 3.411404 1.080595 3.864281 2.139454 4.302670 0.000000 2.577841 4.010789 6.726230 6.998514 6.191732 1.008306 4.765502 2.058262 4.018197 4.510079 2.648952 3.341548 4.724193 5.453018 0.000000 4.010789 2.577841 6.998514 6.726230 6.191732 1.008306 4.765502 2.058262 4.510079 4.018197 3.341548 2.648952 5.453018 4.724193 1.723908 0.000000 C6H4Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98239999999993 AuxInfo=1/0/N:7;8;9;10;11;12;1;2;5;6;3;4;13;14;15;16/rA:16nCl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.5229,2.7383,.0002;-1.5229,-2.7383,.0002;3.432,1.0839,-.0003;3.432,-1.0839,-.0002;2.8409,0,-.0002;-2.7674,0,-.0006;1.3963,0,-.0001;-1.4215,0,0;.7119,1.2167,0;.7119,-1.2167,0;-.6637,1.2034,.0001;-.6637,-1.2034,.0001;1.2542,2.1513,0;1.2542,-2.1513,0;-3.2906,.862,.0008;-3.2906,-.862,.0008; 0.7858429 0.5913438 0.3374295 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= 304 RedAO= T EigKep= 1.23D-06 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 313 313 313 313 313 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -1411.52620908351 -1411.52620908352 -0.000000000010 -1411.52620908 2 1.407493431339e+03 -5.040515936712e+03 1.368266820567e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246522204 LenY= 4246421907 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 3.3584 369.18 0.4280 0.000 52 53 0.70361 -1411.40278995 2 Singlet-A 3.7861 327.47 0.0043 0.000 51 53 0.69502 52 54 0.12213 3 Singlet-A 3.8247 324.17 0.0000 0.000 50 53 0.69975 4 Singlet-A 4.5183 274.40 0.0004 0.000 45 53 -0.20632 48 53 0.66971 5 Singlet-A 4.6841 264.69 0.1233 0.000 51 53 -0.12061 51 56 0.13956 52 54 0.67968 6 Singlet-A 5.0415 245.93 0.0007 0.000 52 55 0.70018 7 Singlet-A 5.5603 222.98 0.0000 0.000 47 53 0.70381 8 Singlet-A 5.7014 217.46 0.1592 0.000 44 53 0.11838 46 53 0.52032 51 54 -0.36585 52 56 0.27487 9 Singlet-A 5.7468 215.74 0.0113 0.000 52 57 0.69755 10 Singlet-A 5.7519 215.55 0.0002 0.000 46 53 0.44842 51 54 0.38348 52 56 -0.37158 PT4978.300S 2022-12-14T17:54:42.000 -101.57595 -101.57595 -19.16762 -19.16760 -14.56422 -14.35752 -10.27448 -10.26186 -10.26184 -10.24536 -10.21707 -10.21706 -9.49048 -9.49047 -7.25510 -7.25510 -7.24518 -7.24518 -7.24506 -7.24506 -1.24277 -1.06659 -0.97844 -0.91029 -0.89657 -0.86629 -0.80006 -0.76430 -0.71750 -0.64343 -0.61375 -0.57406 -0.56835 -0.56110 -0.54935 -0.52829 -0.48468 -0.47597 -0.46296 -0.45502 -0.45002 -0.39763 -0.38480 -0.35905 -0.34935 -0.34488 -0.33822 -0.33358 -0.33160 -0.31131 -0.27471 -0.24201 -0.10892 -0.04543 -0.02178 -0.00708 0.00074 0.01092 0.02340 0.02771 0.04437 0.04740 0.04926 0.05915 0.07415 0.07527 0.08141 0.08376 0.09600 0.10018 0.10240 0.11433 0.11758 0.12236 0.12563 0.13131 0.14390 0.15205 0.15445 0.16314 0.16439 0.16582 0.16971 0.17308 0.17940 0.18044 0.19676 0.20036 0.21175 0.21329 0.21381 0.22113 0.22376 0.23003 0.23481 0.23540 0.23974 0.24068 0.25251 0.25752 0.26454 0.27499 0.28211 0.28957 0.29827 0.30137 0.30602 0.30716 0.31190 0.33980 0.34795 0.36262 0.37102 0.37727 0.39283 0.40083 0.43106 0.43665 0.45260 0.45382 0.45516 0.48105 0.49660 0.49739 0.51482 0.52752 0.53577 0.53947 0.56542 0.57057 0.58737 0.59416 0.59470 0.59813 0.62425 0.63731 0.65975 0.66707 0.66930 0.70042 0.70346 0.72711 0.74472 0.79222 0.81615 0.82150 0.83116 0.83319 0.83402 0.83874 0.84402 0.85430 0.86139 0.86886 0.87443 0.89208 0.89452 0.90152 0.92741 0.94159 0.94897 0.95459 0.95768 0.96787 0.99440 1.04091 1.04223 1.04785 1.06091 1.08295 1.10702 1.10927 1.15022 1.16093 1.16315 1.17110 1.17639 1.21781 1.21942 1.25126 1.25359 1.25521 1.29946 1.31509 1.34858 1.35958 1.41260 1.47098 1.47283 1.51446 1.55318 1.55939 1.57415 1.58805 1.58880 1.61479 1.62409 1.68557 1.72009 1.75127 1.76831 1.77187 1.82379 1.83365 1.85666 1.87136 1.89012 1.91994 1.92666 1.93246 1.95902 2.00368 2.00373 2.07905 2.13184 2.15970 2.21816 2.21819 2.24206 2.25324 2.26230 2.27175 2.34368 2.35344 2.39804 2.44828 2.45247 2.46984 2.47660 2.47740 2.53460 2.54429 2.55973 2.62733 2.65205 2.66536 2.68228 2.72754 2.75335 2.76267 2.76339 2.77751 2.78392 2.81876 2.85826 2.85869 2.87799 2.89433 2.91535 2.95245 3.02741 3.04066 3.11058 3.11825 3.15177 3.18764 3.25720 3.28976 3.31028 3.34454 3.35126 3.40597 3.51328 3.51918 3.68439 3.70415 3.71277 3.76051 3.81056 3.84190 3.86142 4.02913 4.10202 4.52188 4.72194 4.74502 4.79960 4.97232 5.00357 5.00838 5.09727 5.15651 5.73776 6.23569 9.75508 9.78242 23.47933 23.81686 23.89847 23.93276 24.07180 24.12993 25.80964 25.82629 26.16389 26.29460 26.60867 26.67917 35.38948 35.65679 49.88540 49.99029 215.74549 215.77695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N C C C C C C H H H H 0.260829 0.260829 -0.100983 -0.100983 -0.161769 -0.167203 -0.494050 -2.777627 -0.939974 -0.939974 2.087391 2.087391 0.204180 0.204180 0.288881 0.288881 -0.00000 -8.7720 -0.0000 0.0051 8.7720 -93.7234 -84.2817 -83.9550 0.0000 -0.0138 0.0003 -6.4033 3.0383 3.3650 0.0000 -0.0138 0.0003 -164.2093 -0.0000 0.0029 -9.1238 0.0000 0.0653 7.5852 -0.0000 0.0033 0.0012 -2249.0185 -1504.6169 -90.9901 0.0000 -0.0998 0.0000 0.0033 0.0357 0.0031 -609.5320 -357.2970 -280.7740 0.0049 0.0094 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 APULGAR 2022-12-14T00:00:00.000 0 Electronic spectrum dicloran/ CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1411.5262091 RMSD=5.629e-09 PG=C01 [X(C6H4Cl2N2O2)] 0 -1.5096888396 2.738302518 0.0003041292 0 -1.5096869555 -2.7383035424 0.0003058688 0 3.4452314222 1.0838821713 -0.0002491587 0 3.4452322216 -1.0838797209 -0.0001154935 0 2.8541057162 0.0000010129 -0.0000935296 0 -2.7541581196 -0.0000009839 -0.0004979767 0 1.4095652253 0.0000005013 0.0000186492 0 -1.4082515613 -0.0000004879 0.0000384517 0 0.7251714416 1.2166860409 0.0000869121 0 0.7251722915 -1.2166855204 0.0000965835 0 -0.6504789157 1.2033696972 0.0001325059 0 -0.6504780759 -1.2033701389 0.0001373223 0 1.2674952714 2.1513353691 0.0001125308 0 1.2674967841 -2.1513344623 0.000126898 0 -3.2773362682 0.8619527688 0.0008905399 0 -3.2773356215 -0.8619551228 0.0008937537 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(C6H4Cl2N2O2)] 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 0 202.98239999999993 AuxInfo=1/0/N:7;8;9;10;11;12;1;2;5;6;3;4;13;14;15;16/rA:16nCl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.5097,2.7383,.0003;-1.5097,-2.7383,.0003;3.4452,1.0839,-.0002;3.4452,-1.0839,-.0001;2.8541,0,-.0001;-2.7542,0,-.0005;1.4096,0,0;-1.4083,0,0;.7252,1.2167,.0001;.7252,-1.2167,.0001;-.6505,1.2034,.0001;-.6505,-1.2034,.0001;1.2675,2.1513,.0001;1.2675,-2.1513,.0001;-3.2773,.862,.0009;-3.2773,-.862,.0009; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/dicloran/gaussian/octanol/CONF1/o #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 dicloran/ 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 35 35 16 16 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 592 A 520 A 520 774 592 52 52 853.2421418471 16 16 16 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 -0.0157919501 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.476606 0.000000 5.223824 6.257821 0.000000 6.257821 5.223825 2.167762 0.000000 5.151796 5.151796 1.234596 1.234596 0.000000 3.007825 3.007825 6.293428 6.293428 5.608264 0.000000 4.002542 4.002542 2.306239 2.306239 1.444540 4.163723 0.000000 2.740181 2.740181 4.973037 4.973037 4.262357 1.345907 2.817817 0.000000 2.703686 4.542745 2.723300 3.562490 2.452077 3.685928 1.395965 2.455976 0.000000 4.542745 2.703686 3.562490 2.723300 2.452077 3.685928 1.395965 2.455976 2.433372 0.000000 1.759051 4.034232 4.097453 4.691094 3.705430 2.423544 2.385766 1.422083 1.375715 2.783718 0.000000 4.034232 1.759051 4.691094 4.097453 3.705430 2.423544 2.385766 1.422083 2.783718 1.375715 2.406740 0.000000 2.838535 5.623283 2.425282 3.899892 2.673120 4.560915 2.156021 3.433346 1.080595 3.411404 2.139454 3.864281 0.000000 5.623283 2.838535 3.899892 2.425282 2.673120 4.560915 2.156021 3.433346 3.411404 1.080595 3.864281 2.139454 4.302670 0.000000 2.577841 4.010789 6.726230 6.998514 6.191732 1.008306 4.765502 2.058262 4.018197 4.510079 2.648952 3.341548 4.724193 5.453018 0.000000 4.010789 2.577841 6.998514 6.726230 6.191732 1.008306 4.765502 2.058262 4.510079 4.018197 3.341548 2.648952 5.453018 4.724193 1.723908 0.000000 C6H4Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.98239999999993 AuxInfo=1/0/N:7;8;9;10;11;12;1;2;5;6;3;4;13;14;15;16/rA:16nCl0Cl0O0O0N0N0C0C0C0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.5229,2.7383,.0002;-1.5229,-2.7383,.0002;3.432,1.0839,-.0003;3.432,-1.0839,-.0002;2.8409,0,-.0002;-2.7674,0,-.0006;1.3963,0,-.0001;-1.4215,0,0;.7119,1.2167,0;.7119,-1.2167,0;-.6637,1.2034,.0001;-.6637,-1.2034,.0001;1.2542,2.1513,0;1.2542,-2.1513,0;-3.2906,.862,.0008;-3.2906,-.862,.0008; 0.7858429 0.5913438 0.3374295 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= 520 RedAO= T EigKep= 1.42D-06 NBF= 520 NBsUse= 518 1.00D-06 EigRej= 9.36D-07 NBFU= 518 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= 586 586 586 586 586 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -1411.52791446898 -1411.54955770133 -0.021643232348 -1411.57102096589 -0.021463264560 -1411.57156460167 -0.000543635784 -1411.57161706889 -0.000052467218 -1411.57161920654 -0.000002137650 -1411.57161948719 -0.000000280646 -1411.57161951829 -0.000000031108 -1411.57161952401 -0.000000005718 -1411.57161952427 -0.000000000258 -1411.57161952434 -0.000000000066 -1411.57161952427 0.000000000062 -1411.57161952427 0.000000000004 -1411.57161952 13 1.407262704633e+03 -5.040690817252e+03 1.368627017373e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246012452 LenY= 4245661396 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. PT5372S 2022-12-14T17:58:27.000 -101.57343 -101.57343 -19.16607 -19.16606 -14.56142 -14.35551 -10.27158 -10.25912 -10.25910 -10.24231 -10.21447 -10.21445 -9.48804 -9.48804 -7.25195 -7.25195 -7.24319 -7.24319 -7.24297 -7.24297 -1.23645 -1.06106 -0.97486 -0.90671 -0.89258 -0.86259 -0.79667 -0.76132 -0.71440 -0.64045 -0.61137 -0.57130 -0.56539 -0.55825 -0.54656 -0.52636 -0.48151 -0.47324 -0.46002 -0.45191 -0.44891 -0.39460 -0.38397 -0.35801 -0.34765 -0.34396 -0.33663 -0.33146 -0.33066 -0.31000 -0.27339 -0.24088 -0.10658 -0.04619 -0.02256 -0.00660 -0.00062 0.00955 0.02083 0.02456 0.04397 0.04653 0.04681 0.05595 0.07315 0.07603 0.07895 0.08298 0.09321 0.09660 0.09909 0.11235 0.11343 0.12049 0.13011 0.13036 0.14167 0.14922 0.15314 0.15910 0.16000 0.16357 0.16410 0.16805 0.17319 0.17735 0.19064 0.19398 0.19999 0.20607 0.21086 0.21214 0.21423 0.21504 0.22045 0.22703 0.22835 0.23779 0.24856 0.24959 0.26088 0.26906 0.27645 0.27695 0.27788 0.28120 0.28646 0.28652 0.29910 0.30323 0.32156 0.33191 0.33263 0.33744 0.34110 0.34535 0.35568 0.37308 0.37510 0.38420 0.38647 0.38882 0.39132 0.40386 0.40690 0.40845 0.42414 0.44124 0.44667 0.45870 0.45910 0.46203 0.46510 0.46977 0.47736 0.49157 0.50046 0.50147 0.52615 0.53055 0.53452 0.53763 0.55282 0.55334 0.56615 0.57380 0.59248 0.59853 0.60496 0.60868 0.61616 0.62228 0.62464 0.63561 0.63655 0.65017 0.66547 0.66939 0.68015 0.69685 0.70275 0.70511 0.72239 0.73044 0.73291 0.75240 0.76031 0.76205 0.78506 0.80159 0.81528 0.83238 0.83640 0.84258 0.85432 0.88633 0.89140 0.89726 0.94764 0.94850 0.94998 0.95763 0.95800 0.98081 0.99012 0.99744 1.01322 1.01788 1.04269 1.04442 1.04762 1.04929 1.05737 1.07644 1.07676 1.07892 1.09772 1.09930 1.10352 1.13427 1.13874 1.14282 1.15697 1.17023 1.17487 1.17500 1.18218 1.20116 1.21342 1.22644 1.24336 1.24439 1.24447 1.25209 1.25786 1.27847 1.28350 1.29543 1.29746 1.30013 1.31245 1.31969 1.33541 1.34245 1.35878 1.37335 1.39009 1.39841 1.40768 1.41030 1.41880 1.43028 1.44850 1.45711 1.46346 1.49156 1.49609 1.50210 1.50700 1.50707 1.52227 1.55841 1.57205 1.57873 1.59139 1.61647 1.62338 1.62938 1.63007 1.65141 1.65316 1.68127 1.72315 1.72600 1.77688 1.78751 1.79147 1.82150 1.84432 1.88782 1.90580 1.90808 1.95523 1.96774 1.97876 1.98049 1.99465 2.01710 2.07295 2.09202 2.10658 2.10783 2.12664 2.13585 2.15133 2.16626 2.17677 2.17719 2.19066 2.21356 2.22250 2.22754 2.29060 2.29960 2.30306 2.31352 2.33183 2.36000 2.36439 2.37056 2.37971 2.40990 2.41575 2.42349 2.49748 2.50339 2.54428 2.58187 2.59861 2.60683 2.61646 2.63658 2.64663 2.69526 2.69535 2.73035 2.75557 2.77340 2.77943 2.78028 2.79668 2.80228 2.81577 2.82481 2.84387 2.86579 2.87624 2.90318 2.92262 2.94436 2.96595 2.97740 3.03331 3.04141 3.04601 3.10501 3.11997 3.13806 3.17203 3.17910 3.18147 3.18301 3.19292 3.20897 3.21164 3.25213 3.28847 3.31978 3.34552 3.36257 3.39062 3.39362 3.41153 3.41206 3.42093 3.43887 3.45186 3.45973 3.47762 3.50114 3.51332 3.53583 3.57672 3.59574 3.60536 3.60736 3.62942 3.66172 3.69495 3.71239 3.73675 3.74577 3.76653 3.77090 3.79882 3.83179 3.83186 3.86984 3.89481 3.94266 3.98907 4.00971 4.03656 4.08008 4.09152 4.09522 4.11425 4.12188 4.17203 4.17791 4.22741 4.23558 4.29209 4.29397 4.31762 4.33548 4.35145 4.36933 4.36989 4.43541 4.44671 4.46175 4.52488 4.55829 4.56080 4.56619 4.61661 4.66761 4.71206 4.75534 4.78919 4.83109 4.86258 4.87926 4.94884 4.96545 5.01578 5.01690 5.03515 5.04230 5.07095 5.07934 5.09350 5.14313 5.14380 5.15936 5.20894 5.21344 5.23020 5.24547 5.26793 5.35329 5.37548 5.38267 5.42609 5.46918 5.47388 5.50941 5.57023 5.62219 5.69580 5.70681 5.76583 5.79468 5.84010 5.86506 5.95305 6.00630 6.14871 6.24373 6.34043 6.36495 6.40556 6.48840 6.51257 6.95376 7.07250 7.09070 7.11288 7.15621 7.16393 7.17045 7.21236 7.28891 7.33094 7.34543 7.37772 7.39995 7.43671 7.46371 7.48012 7.58613 7.61320 7.67416 7.79042 7.81419 7.87846 7.91053 7.92213 7.99130 8.02531 8.03809 8.22925 8.27114 8.39982 8.43443 8.53844 9.30376 10.01663 10.03876 10.22180 10.33204 10.37301 10.49192 10.69175 10.74292 11.04633 11.22062 11.22289 11.28777 14.29135 14.29260 14.34476 14.35502 14.56980 14.59220 14.65359 14.84881 14.98193 15.41902 24.13659 24.79551 25.04770 25.26585 25.44219 25.75266 25.99558 26.13667 26.97013 27.21993 28.26154 28.28216 36.10259 36.12062 50.32959 50.49838 216.03052 216.03743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N C C C C C C H H H H -0.307159 -0.307159 -0.468149 -0.468149 -0.072206 -0.674258 0.876499 -1.316797 -0.575812 -0.575812 1.519238 1.519238 0.192668 0.192668 0.232595 0.232595 -0.00000 -8.6135 0.0000 0.0048 8.6135 -93.0466 -83.6553 -83.4749 0.0000 -0.0128 0.0003 -6.3210 3.0703 3.2507 0.0000 -0.0128 0.0003 -160.0196 0.0000 0.0026 -7.6547 0.0000 0.0615 7.2799 -0.0000 0.0032 0.0011 -2229.3886 -1497.3229 -89.7969 0.0000 -0.0897 0.0000 0.0033 0.0368 0.0031 -605.5136 -355.6707 -279.0500 0.0046 0.0094 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 APULGAR 2022-12-14T00:00:00.000 0 Single Point dicloran/ CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1411.5716195 RMSD=3.269e-09 Dipole=-3.388818,-0.0000009,0.0018928 Quadrupole=-4.6994957,2.2826925,2.4168032,-0.0000002,-0.0094922,0.0002366 PG=C01 [X(C6H4Cl2N2O2)] 0 -1.5096888396 2.738302518 0.0003041292 0 -1.5096869555 -2.7383035424 0.0003058688 0 3.4452314222 1.0838821713 -0.0002491587 0 3.4452322216 -1.0838797209 -0.0001154935 0 2.8541057162 0.0000010129 -0.0000935296 0 -2.7541581196 -0.0000009839 -0.0004979767 0 1.4095652253 0.0000005013 0.0000186492 0 -1.4082515613 -0.0000004879 0.0000384517 0 0.7251714416 1.2166860409 0.0000869121 0 0.7251722915 -1.2166855204 0.0000965835 0 -0.6504789157 1.2033696972 0.0001325059 0 -0.6504780759 -1.2033701389 0.0001373223 0 1.2674952714 2.1513353691 0.0001125308 0 1.2674967841 -2.1513344623 0.000126898 0 -3.2773362682 0.8619527688 0.0008905399 0 -3.2773356215 -0.8619551228 0.0008937537