Gaussian 16 GINC-HASSIO APULGAR Optimization florpyrauxifen CONF12 octanol EM64L-G16RevC.01 7-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 88 88 548 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C13H8Cl2F2N2O3)] C1[X(C13H8Cl2F2N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 341.05350639999983 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9152,-.5767,.1008;-5.3464,1.0507,-.8025;-1.5386,-1.678,.9646;.3193,-2.2925,-.8724;-4.1666,-1.2508,.6164;2.656,3.1775,.3585;4.4072,2.0662,1.1777;1.2615,.994,.1497;2.9866,-2.6778,-.6747;-.9447,.2071,-.3143;.5036,-.0448,-.1789;-1.9074,-.6199,.2401;1.0717,-1.2686,-.4562;-1.3815,1.3422,-.9948;2.4494,-1.4865,-.3663;-3.271,-.3857,.1011;2.5724,.848,.2464;3.2088,-.3664,.0162;-2.7276,1.614,-1.1476;-3.663,.7486,-.6008;3.3264,2.0769,.6482;-4.5861,-.9626,1.9492;-.6509,2.0134,-1.425;-3.0476,2.4921,-1.6907;2.397,-3.4852,-.7798;3.9527,-2.8638,-.4679;-5.062,.0178,2.0218;-3.7527,-1.0037,2.6538;-5.313,-1.725,2.2211;3.1634,3.9503,.6505; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4125755/Gau-71359.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4125755/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/florp #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 florpyrauxifen CONF12 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 12 13 14 14 15 16 17 17 19 19 22 22 22 18 20 12 13 16 22 21 30 21 11 17 15 25 26 11 12 14 13 16 15 19 23 18 20 18 21 20 24 27 28 29 1.7214 1.7221 1.3344 1.337 1.3476 1.4267 1.3208 0.9696 1.2036 1.3273 1.3225 1.3428 1.0053 1.0053 1.4762 1.3849 1.3938 1.3774 1.3905 1.3977 1.3817 1.0814 1.4062 1.3904 1.3903 1.4967 1.3867 1.081 1.0922 1.0921 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 16 21 11 15 15 25 11 11 12 8 8 10 3 3 10 4 4 11 10 10 19 9 9 13 5 5 12 8 8 18 1 1 15 14 14 20 2 2 16 6 6 7 5 5 5 27 27 28 5 6 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 30 17 25 26 26 12 14 14 10 13 13 10 16 16 11 15 15 19 23 23 13 18 18 12 20 20 18 21 21 15 17 17 20 24 24 16 19 19 7 17 17 27 28 29 28 29 29 115.0248 109.4145 119.855 120.1282 120.0892 115.882 122.912 119.4222 117.6411 116.7079 120.6393 122.5333 119.9168 117.3125 122.7576 120.7275 117.0829 122.1487 121.2986 119.208 119.4855 121.1913 123.5777 115.1908 120.358 121.9616 117.6716 122.5475 115.3639 122.0782 116.8326 123.528 119.5766 119.398 120.2478 120.354 118.5504 120.247 121.1958 124.0347 111.6875 124.2764 111.8113 111.7599 106.755 108.8704 108.7443 108.8017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 22 22 16 16 16 30 30 17 17 11 11 25 25 26 26 12 12 14 14 11 11 14 14 11 11 12 12 8 8 10 10 3 3 10 10 4 4 11 11 10 10 23 23 9 9 13 13 5 5 12 12 8 8 21 21 8 8 18 18 14 14 24 24 5 5 5 5 5 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 16 16 22 22 22 21 21 11 11 17 17 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 20 20 20 20 12 20 27 28 29 7 17 10 13 18 21 13 18 13 18 8 13 8 13 3 16 3 16 19 23 19 23 4 15 4 15 5 20 5 20 9 18 9 18 20 24 20 24 1 17 1 17 2 19 2 19 1 15 1 15 6 7 6 7 2 16 2 16 91.1127 -89.9935 60.1787 -62.1543 178.9917 -0.8927 178.6857 -177.8719 -1.747 -0.0314 -178.8788 -13.4531 168.9667 -170.3162 12.1037 -134.0029 49.9519 44.1452 -131.9001 1.9074 -179.4459 -176.2718 2.375 179.8247 0.851 -1.9302 179.0961 -175.5796 2.0241 0.3141 177.9178 -3.9284 177.1313 177.3918 -1.5486 -0.5562 177.216 -178.2426 -0.4705 0.7206 -179.1301 179.6915 -0.1592 -0.7512 176.468 -178.4637 -1.2445 0.3686 -178.6861 179.2909 0.2361 178.5954 1.5722 -2.6338 -179.657 -23.607 155.9702 157.5396 -22.8832 -178.8858 0.153 0.9647 -179.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 570 A 548 A 890 570 2072.2416565741 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 548 RedAO= T EigKep= 1.06D-06 NBF= 548 NBsUse= 546 1.00D-06 EigRej= 7.12D-07 NBFU= 546 Berny optimization. local minimum Step number 16 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00228 0.01287 0.01385 0.01875 0.01880 0.02018 0.02122 0.02128 0.02204 0.02218 0.02239 0.02249 0.02259 0.02266 0.02276 0.02295 0.02301 0.02327 0.02412 0.02607 0.02625 0.02876 0.04073 0.07006 0.10203 0.10679 0.14400 0.15654 0.15958 0.16000 0.16001 0.16006 0.16072 0.16468 0.21198 0.22438 0.22950 0.24111 0.24506 0.24646 0.24952 0.24984 0.24989 0.24998 0.25011 0.25051 0.25077 0.25123 0.26009 0.28344 0.30076 0.32127 0.32655 0.33407 0.34561 0.34574 0.35031 0.35834 0.35873 0.36043 0.36306 0.38759 0.43095 0.43935 0.44894 0.45652 0.46730 0.46863 0.47192 0.47643 0.48131 0.49123 0.51073 0.52468 0.53924 0.54623 0.55474 0.56511 0.58180 0.58410 0.59986 0.60848 1.02193 -4.46244184e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.31263 3.31396 2.55568 2.55931 2.57621 2.73638 2.52871 1.83878 2.28830 2.53582 2.52161 2.55903 1.90727 1.90681 2.80189 2.62892 2.64627 2.61374 2.63935 2.65355 2.62330 2.04615 2.66709 2.64213 2.63660 2.84454 2.63108 2.04533 2.06645 2.06616 2.05824 2.00035 1.90076 2.07799 2.07642 2.09397 2.03461 2.13432 2.09806 2.05050 2.04565 2.10266 2.13424 2.09143 2.04260 2.14874 2.10448 2.03443 2.14349 2.11633 2.07571 2.09110 2.10786 2.16997 2.00443 2.09662 2.13749 2.04858 2.14941 2.00315 2.12975 2.05555 2.13868 2.08788 2.08578 2.10326 2.09415 2.07435 2.09255 2.11628 2.16096 1.95524 2.16667 1.92840 1.92884 1.84919 1.92046 1.91742 1.91842 1.54128 -1.63521 1.05683 -1.07292 3.13283 -0.04153 3.07388 -3.13772 -0.03369 0.01958 -3.07782 -0.23036 2.96013 -2.94356 0.24693 -2.28615 0.89373 0.82792 -2.27539 0.02142 3.13085 -3.09336 0.01608 -3.13613 0.01543 -0.02077 3.13079 -3.07597 0.02129 0.02611 3.12337 -0.06650 3.10825 3.10641 -0.00203 0.00767 3.10477 -3.09125 0.00585 0.01157 -3.12705 -3.14007 0.00449 -0.01736 3.07555 -3.11266 -0.01975 0.02652 -3.11557 3.13413 -0.00796 3.09852 0.00802 -0.09040 3.10228 -0.79120 2.32410 2.39403 -0.77386 -3.13879 0.00330 -0.00016 -3.14125 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00001 -0.00000 0.00004 0.00003 0.00004 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00004 -0.00013 -0.00013 -0.00013 -0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00016 0.00015 0.00002 0.00000 -0.00006 -0.00007 -0.00004 -0.00005 0.00002 0.00003 -0.00000 0.00001 -0.00002 -0.00004 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00006 -0.00005 -0.00005 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00000 0.00005 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00004 -0.00002 -0.00001 -0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00031 -0.00031 -0.00012 -0.00011 -0.00012 -0.00010 -0.00010 -0.00001 -0.00000 -0.00000 0.00001 0.00008 0.00009 0.00015 0.00016 -0.00008 -0.00010 -0.00005 -0.00006 0.00003 0.00003 -0.00001 -0.00000 -0.00004 -0.00005 0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 3.31263 3.31396 2.55567 2.55930 2.57618 2.73638 2.52873 1.83878 2.28831 2.53582 2.52163 2.55906 1.90728 1.90682 2.80190 2.62892 2.64629 2.61377 2.63937 2.65356 2.62330 2.04615 2.66711 2.64215 2.63660 2.84459 2.63109 2.04534 2.06645 2.06616 2.05824 2.00039 1.90074 2.07798 2.07642 2.09398 2.03458 2.13433 2.09805 2.05049 2.04566 2.10266 2.13422 2.09145 2.04258 2.14874 2.10449 2.03443 2.14347 2.11633 2.07571 2.09110 2.10786 2.16994 2.00445 2.09662 2.13748 2.04858 2.14943 2.00314 2.12974 2.05557 2.13867 2.08786 2.08579 2.10325 2.09414 2.07436 2.09257 2.11626 2.16098 1.95522 2.16666 1.92838 1.92884 1.84917 1.92047 1.91744 1.91843 1.54097 -1.63551 1.05671 -1.07304 3.13271 -0.04163 3.07377 -3.13773 -0.03369 0.01958 -3.07781 -0.23028 2.96022 -2.94341 0.24709 -2.28623 0.89363 0.82787 -2.27545 0.02145 3.13089 -3.09337 0.01607 -3.13616 0.01538 -0.02077 3.13078 -3.07597 0.02129 0.02613 3.12338 -0.06648 3.10826 3.10642 -0.00202 0.00768 3.10477 -3.09123 0.00586 0.01157 -3.12706 -3.14006 0.00449 -0.01740 3.07553 -3.11269 -0.01976 0.02653 -3.11558 3.13415 -0.00797 3.09854 0.00802 -0.09039 3.10228 -0.79122 2.32408 2.39402 -0.77387 -3.13881 0.00331 -0.00016 -3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001082 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.954188e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 12 13 14 14 15 16 17 17 19 19 22 22 22 18 20 12 13 16 22 21 30 21 11 17 15 25 26 11 12 14 13 16 15 19 23 18 20 18 21 20 24 27 28 29 1.753 1.7537 1.3524 1.3543 1.3633 1.448 1.3381 0.973 1.2109 1.3419 1.3344 1.3542 1.0093 1.009 1.4827 1.3912 1.4003 1.3831 1.3967 1.4042 1.3882 1.0828 1.4114 1.3982 1.3952 1.5053 1.3923 1.0823 1.0935 1.0934 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 16 21 11 15 15 25 11 11 12 8 8 10 3 3 10 4 4 11 10 10 19 9 9 13 5 5 12 8 8 18 1 1 15 14 14 20 2 2 16 6 6 7 5 5 5 27 27 28 5 6 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 30 17 25 26 26 12 14 14 10 13 13 10 16 16 11 15 15 19 23 23 13 18 18 12 20 20 18 21 21 15 17 17 20 24 24 16 19 19 7 17 17 27 28 29 28 29 29 114.6117 108.9053 119.0602 118.9704 119.9755 116.5746 122.2873 120.21 117.4848 117.2071 120.4736 122.2827 119.8301 117.0322 123.1135 120.5776 116.5641 122.8127 121.2567 118.9294 119.8114 120.7715 124.3299 114.8451 120.1273 122.4693 117.3747 123.152 114.7721 122.0257 117.7742 122.5372 119.6266 119.5061 120.5078 119.9859 118.8517 119.8944 121.2539 123.814 112.0268 124.1409 110.4891 110.5147 105.9506 110.0343 109.8601 109.9172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 22 22 16 16 16 30 30 17 17 11 11 25 25 26 26 12 12 14 14 11 11 14 14 11 11 12 12 8 8 10 10 3 3 10 10 4 4 11 11 10 10 23 23 9 9 13 13 5 5 12 12 8 8 21 21 8 8 18 18 14 14 24 5 5 5 5 5 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 16 16 22 22 22 21 21 11 11 17 17 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 20 20 20 12 20 27 28 29 7 17 10 13 18 21 13 18 13 18 8 13 8 13 3 16 3 16 19 23 19 23 4 15 4 15 5 20 5 20 9 18 9 18 20 24 20 24 1 17 1 17 2 19 2 19 1 15 1 15 6 7 6 7 2 16 2 88.3087 -93.6905 60.5518 -61.4739 179.498 -2.3792 176.1201 -179.7782 -1.9301 1.1221 -176.3462 -13.1987 169.6028 -168.6533 14.1482 -130.9867 51.207 47.436 -130.3702 1.2271 179.3848 -177.2365 0.9212 -179.6868 0.8843 -1.1898 179.3813 -176.2403 1.2197 1.4959 178.9559 -3.8099 178.0894 177.9843 -0.1164 0.4396 177.8903 -177.1156 0.3351 0.6631 -179.1665 -179.9129 0.2574 -0.9948 176.2161 -178.3423 -1.1315 1.5194 -178.5089 179.5723 -0.456 177.5319 0.4593 -5.1797 177.7477 -45.3323 133.1613 137.1678 -44.3387 -179.8395 0.1891 -0.009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0327953765 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9152,-.5768,.1008;-5.3463,1.0507,-.8026;-1.5386,-1.678,.9646;.3193,-2.2925,-.8724;-4.1666,-1.2508,.6164;2.656,3.1775,.3585;4.4072,2.0662,1.1777;1.2615,.994,.1497;2.9866,-2.6778,-.6747;-.9447,.2071,-.3143;.5035,-.0448,-.1789;-1.9074,-.6199,.2401;1.0717,-1.2685,-.4562;-1.3815,1.3422,-.9948;2.4494,-1.4864,-.3663;-3.2709,-.3858,.101;2.5724,.848,.2464;3.2088,-.3665,.0162;-2.7276,1.614,-1.1476;-3.663,.7486,-.6008;3.3264,2.0769,.6482;-4.5861,-.9626,1.9492;-.6509,2.0134,-1.425;-3.0476,2.4921,-1.6907;2.397,-3.4852,-.7798;3.9527,-2.8638,-.4679;-5.062,.0178,2.0218;-3.7527,-1.0037,2.6538;-5.313,-1.725,2.2211;3.1634,3.9503,.6505; 0.000000 10.428956 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1.342816 3.793448 2.428911 4.483273 1.397716 4.803360 0.000000 8.188335 2.680896 2.327399 4.180108 1.347603 6.920355 8.131744 4.738072 6.709148 2.436282 3.800188 1.390507 4.466352 2.785118 5.843972 0.000000 2.745879 7.990463 4.878187 4.023743 7.067905 2.333645 2.391226 1.322476 3.667658 3.618694 2.293064 4.714123 2.688058 4.173504 2.416669 5.973922 0.000000 1.721379 8.710266 5.015663 3.584403 7.452370 3.603077 2.950130 2.379126 2.422648 4.205867 2.731254 5.127296 2.367307 5.001259 1.406199 6.480299 1.390299 0.000000 8.047936 2.700777 4.088070 4.961820 3.659133 5.804802 7.517766 4.240356 7.162068 2.419194 3.759011 2.754740 4.818848 1.381697 6.084729 2.419346 5.533491 6.365289 0.000000 8.708279 1.722069 3.585008 5.018080 2.394314 6.837366 8.368261 4.987469 7.480894 2.786534 4.262380 2.379547 5.148522 2.390187 6.512445 1.390352 6.293483 6.988970 1.386687 0.000000 3.141014 8.852917 6.153685 5.517807 8.198730 1.320822 1.203594 2.384316 4.947057 4.760776 3.626911 5.901843 4.182794 5.040208 3.807372 7.063219 1.496733 2.526536 6.331662 7.223330 0.000000 9.687073 3.493375 3.281587 5.813220 1.426716 8.492224 9.520915 6.423458 8.195942 4.444280 5.592472 3.195974 6.155508 4.924329 7.425218 2.340544 7.577696 8.053050 4.436553 3.206690 8.575459 0.000000 6.325947 4.833406 4.486089 4.448308 5.213700 3.933311 5.688650 2.678869 5.983485 2.140770 2.668664 3.359420 3.831066 1.081379 4.793903 3.866486 3.813257 4.757913 2.132910 3.369309 4.485604 5.977286 0.000000 8.719691 2.854901 5.168904 5.907445 4.536948 6.099185 7.998967 4.919395 8.010754 3.396779 4.618676 3.835691 5.712695 2.140625 6.913734 3.397373 6.167628 7.087120 1.080954 2.146234 6.802270 5.248869 2.458489 0.000000 3.946600 8.974130 4.668809 2.397499 7.072685 6.764201 6.220251 4.713429 1.005273 5.001656 3.972737 5.270481 2.602863 6.134167 2.041777 6.519858 4.456562 3.319544 7.238685 7.394699 5.817271 7.910468 6.319899 8.136460 0.000000 2.545661 10.094910 5.797562 3.700152 8.348622 6.233900 5.217282 4.744049 1.005299 5.782544 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0.1049136 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= 560 560 560 560 560 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 548 RedAO= T EigKep= 1.13D-06 NBF= 548 NBsUse= 546 1.00D-06 EigRej= 7.63D-07 NBFU= 546 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= 560 560 560 560 560 MxSgAt= 30 MxSgA2= 30. 1 2.25811952e-01 -5.01470149e-01 -1.65420880e-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 28 29 30 17 17 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.015161669 -0.003170228 0.000154025 -0.014891208 0.003807908 -0.002248777 0.003627939 -0.011501907 0.007532013 -0.006470969 -0.010266771 -0.003906456 -0.004963412 -0.010963424 -0.001711151 -0.008021922 0.013985692 -0.004086998 0.014064741 0.003512056 0.008625208 -0.005606941 0.008952695 0.001959247 0.003335877 -0.008956689 -0.003230544 0.002349445 0.000368355 0.000388629 -0.006337343 -0.001706287 -0.001955298 -0.001605661 0.005112186 -0.005003570 0.004714193 0.003456134 0.002409350 0.001574539 0.003398154 -0.003207820 -0.003082520 0.003033622 0.001836662 0.004584654 0.004550698 -0.000881180 0.006243916 0.001420619 0.002104180 -0.003964039 0.000086573 -0.001074963 0.000022722 0.004044888 -0.001809774 0.006087564 0.000235133 -0.001776214 -0.004946785 -0.010199926 -0.002855885 -0.005043006 0.000729059 0.011942757 0.001058461 0.000224626 -0.000042562 -0.000985795 0.000623973 -0.000577304 -0.003538946 -0.001794244 -0.000682068 0.003070956 -0.000245642 0.000447350 -0.000252397 0.001746748 -0.001944376 0.002855329 -0.000485907 -0.000661085 -0.000866686 -0.001518737 -0.000784153 0.001825627 0.001520645 0.001040756 0.015161669 0.005259746 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1955.84616909497 -1955.84616978379 -0.000000688824 -1955.84616978654 -0.000000002743 -1955.84616979191 -0.000000005371 -1955.84616979242 -0.000000000513 -1955.84616979249 -0.000000000070 -1955.84616979246 0.000000000035 -1955.84616979240 0.000000000052 -1955.84616979257 -0.000000000163 -1955.84616979 9 1.949866115090e+03 -8.725718112267e+03 2.764778849952e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363948 LenY= 6605038478 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) PT122318.100S Wed Sep 7 21:59:03 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F F O O O N N C C C C C C C C C C C C C H H H H H H H H 0.341841 0.333640 -0.200119 -0.168073 -0.182178 -0.226310 -0.339695 0.124751 -0.354339 1.114445 0.251093 -0.488015 -0.577360 -0.733684 -1.157604 -0.550348 -0.686286 1.626257 -0.995702 1.433555 -0.049000 -0.318235 0.176019 0.182204 0.312136 0.278106 0.165767 0.166320 0.176320 0.344494 -0.00000 -101.57559 -101.56670 -24.71630 -24.70920 -19.18510 -19.15946 -19.13575 -14.34991 -14.33488 -10.33091 -10.28362 -10.28129 -10.26658 -10.26265 -10.25791 -10.25355 -10.24970 -10.24657 -10.21923 -10.21234 -10.19758 -10.19607 -9.49011 -9.48122 -7.25484 -7.24588 -7.24489 -7.24448 -7.23614 -7.23557 -1.25645 -1.24829 -1.13041 -1.07481 -1.04232 -0.98800 -0.95558 -0.90700 -0.88953 -0.86252 -0.81360 -0.79676 -0.77435 -0.75350 -0.70212 -0.70083 -0.67064 -0.64511 -0.63205 -0.61889 -0.58827 -0.57644 -0.55845 -0.55481 -0.53104 -0.52726 -0.51763 -0.50704 -0.50250 -0.49723 -0.49311 -0.48332 -0.46949 -0.46515 -0.46183 -0.45701 -0.44713 -0.43979 -0.43190 -0.42477 -0.41469 -0.40382 -0.40138 -0.39052 -0.38029 -0.36470 -0.36011 -0.35459 -0.34692 -0.33644 -0.32841 -0.31730 -0.30002 -0.28905 -0.28422 -0.26464 -0.25369 -0.24895 -0.06553 -0.05842 -0.02843 -0.01904 -0.01126 -0.00665 0.00214 0.01049 0.01357 0.01730 0.02502 0.02834 0.03709 0.03948 0.04213 0.05003 0.05064 0.05772 0.06094 0.06780 0.07100 0.07680 0.07888 0.08508 0.08618 0.09239 0.09392 0.09717 0.09814 0.10020 0.10700 0.11214 0.11694 0.12031 0.12215 0.12575 0.12770 0.13302 0.13564 0.14211 0.14461 0.14551 0.14902 0.15636 0.15812 0.16033 0.16362 0.17179 0.17568 0.17724 0.18116 0.18532 0.18669 0.19149 0.19271 0.19644 0.19987 0.20347 0.20519 0.20840 0.21288 0.21644 0.21958 0.22212 0.22903 0.23075 0.23637 0.23678 0.23884 0.24147 0.24443 0.24634 0.25119 0.25360 0.25698 0.25866 0.26368 0.26909 0.27144 0.27805 0.28111 0.28255 0.28459 0.29076 0.29343 0.29631 0.30035 0.30097 0.30909 0.31282 0.31516 0.31891 0.32118 0.32424 0.33252 0.33346 0.33584 0.34367 0.34731 0.35044 0.35347 0.35899 0.36082 0.36476 0.37617 0.38485 0.38666 0.39035 0.39804 0.39972 0.41045 0.41499 0.42187 0.42915 0.43476 0.44475 0.45299 0.45687 0.46328 0.46619 0.46870 0.47075 0.47684 0.48252 0.48779 0.49476 0.50157 0.51503 0.52544 0.53970 0.54170 0.54953 0.56366 0.56633 0.57322 0.58209 0.59004 0.59456 0.59483 0.61009 0.61347 0.62610 0.62698 0.63393 0.63892 0.64987 0.65137 0.65926 0.66959 0.67433 0.67902 0.68211 0.69402 0.69581 0.70474 0.70828 0.71576 0.72463 0.73039 0.73728 0.74314 0.75033 0.75241 0.77385 0.78085 0.78425 0.78874 0.82586 0.83081 0.83367 0.83770 0.84723 0.85067 0.85540 0.86014 0.86510 0.86906 0.87836 0.88089 0.88745 0.89352 0.90568 0.90753 0.92455 0.93319 0.94152 0.94360 0.94833 0.95456 0.95560 0.97622 0.97648 0.98407 0.98884 0.99829 1.00583 1.00803 1.02214 1.02873 1.03902 1.04774 1.05925 1.07878 1.08867 1.09281 1.11129 1.12066 1.12513 1.12889 1.14001 1.15485 1.16233 1.16779 1.18005 1.20182 1.21268 1.22204 1.22737 1.24298 1.25273 1.27873 1.28244 1.28720 1.29672 1.31108 1.31472 1.32477 1.33825 1.34637 1.36351 1.37266 1.39527 1.41458 1.44264 1.44468 1.45336 1.47030 1.48477 1.48944 1.49299 1.50139 1.50550 1.52113 1.53500 1.53997 1.54322 1.55800 1.56169 1.56959 1.57093 1.57866 1.58843 1.58988 1.60575 1.61717 1.61900 1.63683 1.63947 1.65168 1.66197 1.67642 1.69940 1.70988 1.73458 1.73976 1.74883 1.75357 1.76141 1.79070 1.79810 1.79962 1.81135 1.82873 1.84679 1.85325 1.86554 1.88910 1.89160 1.89539 1.90711 1.92211 1.93677 1.94507 1.96025 1.96689 1.97631 1.98497 2.00038 2.00764 2.03079 2.04016 2.07232 2.09782 2.11332 2.11782 2.14264 2.15776 2.16768 2.19209 2.19551 2.21830 2.22229 2.25347 2.25760 2.27178 2.28791 2.29788 2.32160 2.33391 2.35246 2.37659 2.39155 2.41339 2.43139 2.46511 2.48262 2.49735 2.50244 2.51853 2.52285 2.52876 2.55266 2.56489 2.59080 2.59579 2.59908 2.61068 2.63060 2.64299 2.65855 2.66378 2.67305 2.71483 2.73013 2.73903 2.74838 2.76379 2.77095 2.80217 2.81044 2.82000 2.83368 2.84223 2.84632 2.87073 2.88700 2.89596 2.91581 2.95051 2.98495 2.99504 3.01533 3.02078 3.03148 3.05124 3.05701 3.07924 3.08621 3.09755 3.12244 3.13458 3.15409 3.15621 3.16760 3.18389 3.19249 3.22670 3.23575 3.28716 3.29521 3.34325 3.35589 3.37187 3.38404 3.39088 3.40439 3.45898 3.58253 3.59128 3.60326 3.63640 3.65748 3.71410 3.76112 3.79024 3.79538 3.80366 3.81857 3.82189 3.83826 3.85804 3.88500 3.93504 3.94842 3.96741 3.97486 3.98980 4.00814 4.04892 4.06971 4.09768 4.11187 4.11764 4.19048 4.24926 4.43950 4.51794 4.74702 4.82937 4.84707 4.87997 4.99009 5.03421 5.05114 5.15156 5.15795 5.27202 5.34517 5.40069 5.59231 5.72790 5.83488 6.32175 6.37779 6.49659 6.53865 6.75105 6.78412 9.78665 9.78859 23.46684 23.60022 23.79284 23.83310 23.86683 23.90511 23.91956 23.95316 23.98864 24.01089 24.02332 24.08055 24.15458 25.84061 25.85495 26.18039 26.24854 26.63822 26.70194 35.64517 35.69166 49.85346 49.95074 49.98853 66.79969 66.81938 215.78209 215.78377 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F F O O O N N C C C C C C C C C C C C C H H H H H H H H 0.391641 0.353476 -0.201577 -0.172076 -0.193959 -0.211339 -0.333364 0.154520 -0.352973 1.069852 0.384545 -0.572008 -0.588270 -0.686495 -1.227439 -0.612152 -0.764104 1.787692 -0.962558 1.479674 -0.242966 -0.311759 0.178877 0.185989 0.311574 0.284637 0.169629 0.169985 0.178918 0.332027 -0.00000 4.21404178e-01 -4.38361767e-01 -3.97860651e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0711 -1.1142 -1.0113 1.8470 -146.5653 -118.8634 -137.4103 -14.4275 -17.4366 -3.3761 -12.2856 15.4163 -3.1307 -14.4275 -17.4366 -3.3761 1.2407 -3.2302 16.2467 86.9339 -36.4291 2.8425 -48.2503 -11.2977 -9.7282 9.1529 -9874.8752 -1461.9053 -725.6118 -141.3576 -448.2849 72.5851 64.3671 -101.5404 -34.9024 -1649.6162 -1714.5936 -442.1748 -91.0661 -13.7379 1.8545 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1955.8461698 2.083E-9 5.776E-6 -8.0404752,11.3225593,-3.282084,-10.718235,-13.2029973,-2.9177881 C01 [X(C13H8Cl2F2N2O3)] 0.4386523 -0.432971 -0.3849102 0.000003971 0.000006649 0.000001569 -0.000003606 -0.000006161 -0.000000284 0.000000794 -0.000001709 0.000002727 0.000002908 -0.000000219 0.000004472 0.000006514 0.000004154 0.000004962 -0.000008011 0.000007563 -0.000015592 0.000006618 0.000002007 0.000003401 -0.000008755 0.000007526 -0.000001802 0.000008170 -0.000001197 0.000006464 0.000003140 -0.000006768 0.000004129 -0.000001870 0.000015285 0.000000572 0.000007451 -0.000003603 0.000003943 -0.000003397 -0.000016925 -0.000001187 -0.000002189 0.000002224 -0.000007170 -0.000010512 0.000009943 0.000001632 -0.000006168 -0.000011960 0.000003861 -0.000001735 -0.000010915 -0.000006201 0.000011692 0.000007027 0.000000336 0.000004386 -0.000005602 -0.000000805 -0.000012561 0.000000848 -0.000006771 0.000000557 0.000010705 -0.000001442 -0.000001691 -0.000006066 0.000003560 -0.000001785 -0.000002190 -0.000002171 -0.000003598 -0.000003992 -0.000003589 0.000002323 -0.000000247 0.000000380 0.000004196 -0.000000172 0.000003896 0.000000925 0.000001161 0.000000220 0.000003748 0.000000288 0.000002652 0.000001421 -0.000001875 0.000001430 -0.000002935 0.000004220 -0.000003190 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9392,-.5563,.1651;-5.4283,1.0346,-.817;-1.5266,-1.6592,.958;.3084,-2.2701,-.9431;-4.1768,-1.2616,.6558;2.9359,3.1819,.1577;4.1345,2.0312,1.6741;1.248,1.0301,.1481;2.9715,-2.6747,-.718;-.9684,.2298,-.3673;.4873,-.0116,-.2221;-1.9209,-.6021,.2123;1.0637,-1.2386,-.4965;-1.4304,1.3432,-1.0798;2.4435,-1.4735,-.3833;-3.2957,-.3841,.0971;2.5637,.8554,.2856;3.2017,-.361,.0404;-2.7882,1.5936,-1.2237;-3.7105,.7304,-.6381;3.3112,2.062,.7867;-4.5204,-.9766,2.0333;-.7088,2.0121,-1.5319;-3.1321,2.4505,-1.7883;2.3522,-3.4594,-.8568;3.9266,-2.891,-.4748;-4.9878,.0086,2.1152;-3.631,-1.0231,2.6675;-5.229,-1.7483,2.3309;3.3996,3.9384,.557; Gaussian 16 GINC-HASSIO APULGAR Optimization florpyrauxifen CONF12 octanol EM64L-G16RevC.01 84 C1[X(C13H8Cl2F2N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9392,-.5563,.1651;-5.4283,1.0346,-.817;-1.5266,-1.6592,.958;.3084,-2.2701,-.9431;-4.1768,-1.2616,.6558;2.9359,3.1819,.1577;4.1345,2.0312,1.6741;1.248,1.0301,.1481;2.9715,-2.6747,-.718;-.9684,.2298,-.3673;.4873,-.0116,-.2221;-1.9209,-.6021,.2123;1.0637,-1.2386,-.4965;-1.4304,1.3432,-1.0798;2.4435,-1.4735,-.3833;-3.2957,-.3841,.0971;2.5637,.8554,.2856;3.2017,-.361,.0404;-2.7882,1.5936,-1.2237;-3.7105,.7304,-.6381;3.3112,2.062,.7867;-4.5204,-.9766,2.0333;-.7088,2.0121,-1.5319;-3.1321,2.4505,-1.7883;2.3522,-3.4594,-.8568;3.9266,-2.891,-.4748;-4.9878,.0086,2.1152;-3.631,-1.0231,2.6675;-5.229,-1.7483,2.3309;3.3996,3.9384,.557; Optimization florpyrauxifen CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/florpyrauxifen/octanol/CONF12/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 12 13 14 14 15 16 17 17 19 19 22 22 22 18 20 12 13 16 22 21 30 21 11 17 15 25 26 11 12 14 13 16 15 19 23 18 20 18 21 20 24 27 28 29 1.753 1.7537 1.3524 1.3543 1.3633 1.448 1.3381 0.973 1.2109 1.3419 1.3344 1.3542 1.0093 1.009 1.4827 1.3912 1.4003 1.3831 1.3967 1.4042 1.3882 1.0828 1.4114 1.3982 1.3952 1.5053 1.3923 1.0823 1.0935 1.0934 1.0892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 16 21 11 15 15 25 11 11 12 8 8 10 3 3 10 4 4 11 10 10 19 9 9 13 5 5 12 8 8 18 1 1 15 14 14 20 2 2 16 6 6 7 5 5 5 27 27 28 5 6 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 30 17 25 26 26 12 14 14 10 13 13 10 16 16 11 15 15 19 23 23 13 18 18 12 20 20 18 21 21 15 17 17 20 24 24 16 19 19 7 17 17 27 28 29 28 29 29 114.6117 108.9053 119.0602 118.9704 119.9755 116.5746 122.2873 120.21 117.4848 117.2071 120.4736 122.2827 119.8301 117.0322 123.1135 120.5776 116.5641 122.8127 121.2567 118.9294 119.8114 120.7715 124.3299 114.8451 120.1273 122.4693 117.3747 123.152 114.7721 122.0257 117.7742 122.5372 119.6266 119.5061 120.5078 119.9859 118.8517 119.8944 121.2539 123.814 112.0268 124.1409 110.4891 110.5147 105.9506 110.0343 109.8601 109.9172 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 22 22 16 16 16 30 30 17 17 11 11 25 25 26 26 12 12 14 14 11 11 14 14 11 11 12 12 8 8 10 10 3 3 10 10 4 4 11 11 10 10 23 23 9 9 13 13 5 5 12 12 8 8 21 21 8 8 18 18 14 14 24 24 5 5 5 5 5 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 16 16 22 22 22 21 21 11 11 17 17 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 20 20 20 20 12 20 27 28 29 7 17 10 13 18 21 13 18 13 18 8 13 8 13 3 16 3 16 19 23 19 23 4 15 4 15 5 20 5 20 9 18 9 18 20 24 20 24 1 17 1 17 2 19 2 19 1 15 1 15 6 7 6 7 2 16 2 16 88.3087 -93.6905 60.5518 -61.4739 179.498 -2.3792 176.1201 -179.7782 -1.9301 1.1221 -176.3462 -13.1987 169.6028 -168.6533 14.1482 -130.9867 51.207 47.436 -130.3702 1.2271 179.3848 -177.2365 0.9212 -179.6868 0.8843 -1.1898 179.3813 -176.2403 1.2197 1.4959 178.9559 -3.8099 178.0894 177.9843 -0.1164 0.4396 177.8903 -177.1156 0.3351 0.6631 -179.1665 -179.9129 0.2574 -0.9948 176.2161 -178.3423 -1.1315 1.5194 -178.5089 179.5723 -0.456 177.5319 0.4593 -5.1797 177.7477 -45.3323 133.1613 137.1678 -44.3387 -179.8395 0.1891 -0.009 -179.9804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00151 0.00229 0.00302 0.00333 0.00974 0.01035 0.01490 0.01575 0.01696 0.01761 0.01838 0.02022 0.02137 0.02185 0.02374 0.02513 0.02566 0.02655 0.02729 0.02813 0.02934 0.03011 0.03257 0.04090 0.06852 0.08394 0.08452 0.11378 0.11506 0.12149 0.12483 0.14217 0.15154 0.15628 0.15903 0.17123 0.17473 0.17920 0.18177 0.18654 0.18788 0.19139 0.19279 0.19705 0.20072 0.20506 0.20777 0.21149 0.21876 0.23385 0.23711 0.25389 0.25985 0.26226 0.28084 0.31685 0.32077 0.32734 0.33151 0.33799 0.34045 0.35134 0.36034 0.36247 0.36859 0.37384 0.39862 0.40694 0.40955 0.42069 0.43960 0.45001 0.46508 0.46550 0.47169 0.47340 0.47928 0.48646 0.50070 0.50240 0.51292 0.52092 0.54377 0.83567 Angle between quadratic step and forces= 78.77 degrees. 1 2 0.00056540 0.00000035 0.00000028 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.31263 3.31396 2.55568 2.55931 2.57621 2.73638 2.52871 1.83878 2.28830 2.53582 2.52161 2.55903 1.90727 1.90681 2.80189 2.62892 2.64627 2.61374 2.63935 2.65355 2.62330 2.04615 2.66709 2.64213 2.63660 2.84454 2.63108 2.04533 2.06645 2.06616 2.05824 2.00035 1.90076 2.07799 2.07642 2.09397 2.03461 2.13432 2.09806 2.05050 2.04565 2.10266 2.13424 2.09143 2.04260 2.14874 2.10448 2.03443 2.14349 2.11633 2.07571 2.09110 2.10786 2.16997 2.00443 2.09662 2.13749 2.04858 2.14941 2.00315 2.12975 2.05555 2.13868 2.08788 2.08578 2.10326 2.09415 2.07435 2.09255 2.11628 2.16096 1.95524 2.16667 1.92840 1.92884 1.84919 1.92046 1.91742 1.91842 1.54128 -1.63521 1.05683 -1.07292 3.13283 -0.04153 3.07388 -3.13772 -0.03369 0.01958 -3.07782 -0.23036 2.96013 -2.94356 0.24693 -2.28615 0.89373 0.82792 -2.27539 0.02142 3.13085 -3.09336 0.01608 -3.13613 0.01543 -0.02077 3.13079 -3.07597 0.02129 0.02611 3.12337 -0.06650 3.10825 3.10641 -0.00203 0.00767 3.10477 -3.09125 0.00585 0.01157 -3.12705 -3.14007 0.00449 -0.01736 3.07555 -3.11266 -0.01975 0.02652 -3.11557 3.13413 -0.00796 3.09852 0.00802 -0.09040 3.10228 -0.79120 2.32410 2.39403 -0.77386 -3.13879 0.00330 -0.00016 -3.14125 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00003 -0.00003 0.00001 -0.00000 -0.00001 -0.00004 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00116 -0.00112 -0.00047 -0.00045 -0.00047 -0.00009 -0.00008 -0.00005 -0.00001 0.00001 0.00002 0.00057 0.00050 -0.00012 -0.00018 -0.00007 -0.00010 -0.00004 -0.00008 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00004 0.00000 0.00005 0.00001 -0.00004 0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00005 -0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00007 -0.00001 0.00011 0.00003 0.00003 0.00001 0.00002 0.00000 0.00004 0.00005 0.00005 0.00006 -0.00012 -0.00004 -0.00007 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00003 0.00002 0.00001 -0.00000 0.00000 0.00003 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00003 -0.00003 -0.00001 0.00008 0.00011 0.00007 0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00005 -0.00006 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00003 -0.00003 0.00001 -0.00000 -0.00001 -0.00004 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00116 -0.00112 -0.00047 -0.00045 -0.00047 -0.00009 -0.00008 -0.00005 -0.00001 0.00001 0.00002 0.00057 0.00050 -0.00012 -0.00018 -0.00007 -0.00010 -0.00004 -0.00008 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00004 0.00000 0.00005 0.00001 -0.00004 0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00005 -0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00007 -0.00001 0.00011 0.00003 0.00003 0.00001 0.00002 0.00000 0.00004 0.00005 0.00005 0.00006 -0.00012 -0.00004 -0.00007 0.00001 3.31263 3.31395 2.55569 2.55930 2.57618 2.73637 2.52873 1.83878 2.28831 2.53582 2.52164 2.55902 1.90727 1.90681 2.80189 2.62891 2.64630 2.61377 2.63937 2.65356 2.62330 2.04615 2.66712 2.64214 2.63659 2.84457 2.63110 2.04534 2.06646 2.06616 2.05823 2.00038 1.90073 2.07798 2.07650 2.09407 2.03469 2.13434 2.09806 2.05048 2.04566 2.10267 2.13422 2.09146 2.04256 2.14874 2.10449 2.03443 2.14347 2.11634 2.07570 2.09110 2.10787 2.16994 2.00445 2.09667 2.13743 2.04859 2.14943 2.00315 2.12973 2.05556 2.13869 2.08785 2.08579 2.10325 2.09414 2.07435 2.09258 2.11625 2.16097 1.95523 2.16666 1.92836 1.92885 1.84918 1.92046 1.91744 1.91843 1.54011 -1.63633 1.05636 -1.07337 3.13237 -0.04162 3.07380 -3.13777 -0.03370 0.01959 -3.07781 -0.22980 2.96063 -2.94368 0.24675 -2.28621 0.89363 0.82787 -2.27547 0.02141 3.13084 -3.09339 0.01604 -3.13612 0.01540 -0.02073 3.13079 -3.07597 0.02128 0.02615 3.12340 -0.06645 3.10825 3.10646 -0.00202 0.00763 3.10479 -3.09128 0.00587 0.01158 -3.12709 -3.14003 0.00449 -0.01735 3.07558 -3.11271 -0.01977 0.02659 -3.11558 3.13424 -0.00793 3.09854 0.00802 -0.09038 3.10229 -0.79116 2.32416 2.39407 -0.77380 -3.13891 0.00326 -0.00023 -3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.003437 0.000565 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.924936e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 548 A 548 890 570 88 88 2055.2556509589 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0329658577 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.534778 0.000000 6.606962 5.062686 0.000000 5.060672 6.621686 2.711909 0.000000 9.156470 3.001358 2.696883 4.867304 0.000000 4.241152 8.690231 6.632493 6.151411 8.401376 0.000000 3.101637 9.932129 6.795637 6.323893 8.997709 2.249534 0.000000 4.017740 6.745699 3.947958 3.600727 5.910856 2.734811 3.415140 0.000000 3.023145 9.182931 4.906452 2.703113 7.415073 5.921780 5.405646 4.176880 0.000000 5.983404 4.554242 2.374043 2.865500 3.683082 4.922766 5.783811 2.412142 4.907313 0.000000 4.501786 6.036826 2.857139 2.377621 4.907936 4.041964 4.590304 1.341898 3.675528 1.482698 0.000000 6.860506 4.004992 1.352405 3.014500 2.391781 6.157121 6.763171 3.565156 5.394219 1.391162 2.517407 0.000000 3.990334 6.885972 3.000347 1.354328 5.365790 4.844897 4.983289 2.365644 2.398188 2.510391 1.383131 3.133013 0.000000 6.762424 4.018384 3.629920 4.012297 4.164164 4.896550 6.247082 2.963047 5.970920 1.400347 2.499764 2.386307 3.636851 0.000000 2.714891 8.273092 4.194666 2.346679 6.704739 4.712448 4.401791 2.824799 1.354182 3.813412 2.447398 4.490274 1.404200 4.840054 0.000000 8.237021 2.719652 2.344502 4.198643 1.363270 7.179991 7.970527 4.758953 6.722323 2.451325 3.814725 1.396684 4.481866 2.801454 5.861408 0.000000 2.765951 8.069723 4.848294 4.045419 7.074873 2.359510 2.403771 1.334381 3.692589 3.646008 2.306677 4.716144 2.691903 4.249157 2.426011 5.992057 0.000000 1.752967 8.784027 4.988334 3.603241 7.458671 3.554741 3.043367 2.400728 2.445707 4.231345 2.749277 5.131155 2.372581 5.061152 1.411366 6.497643 1.395230 0.000000 8.140306 2.729054 4.114852 4.959430 3.689549 6.098874 7.517569 4.300066 7.186717 2.430097 3.782727 2.763204 4.836062 1.388191 6.122428 2.431735 5.609490 6.426283 0.000000 8.781740 1.753672 3.609341 5.024716 2.420717 7.128620 8.281513 5.029383 7.500068 2.800601 4.283170 2.387755 5.166268 2.401969 6.541712 1.398155 6.343098 7.030619 1.392308 0.000000 3.145226 8.944664 6.105849 5.547721 8.193580 1.338137 1.210918 2.393668 4.981591 4.796239 3.645797 5.899431 4.194255 5.146217 3.823825 7.078884 1.505266 2.537707 6.439307 7.287533 0.000000 9.651496 3.604662 3.253491 5.818017 1.448031 8.741070 9.169715 6.391761 8.159803 4.453633 5.576331 3.195826 6.136024 4.961916 7.388022 2.366337 7.522976 7.998773 4.495990 3.272022 8.492424 0.000000 6.432503 4.872342 4.510695 4.440561 5.246894 4.184143 5.808395 2.759713 6.014428 2.144832 2.690990 3.368284 3.844564 1.082777 4.837915 3.884228 3.918021 4.836897 2.143363 3.384001 4.641062 6.014183 0.000000 8.831992 2.867155 5.197111 5.902222 4.565654 6.414243 8.060342 4.995310 8.041674 3.410741 4.649255 3.845537 5.734427 2.150359 6.961299 3.408363 6.268055 7.167006 1.082343 2.148558 6.949732 5.317617 2.475961 0.000000 4.020613 8.985168 4.645267 2.366188 7.053057 6.743612 6.303153 4.731232 1.009286 4.987513 3.970888 5.250373 2.592674 6.117426 2.043641 6.501200 4.468484 3.335691 7.217395 7.372806 5.840131 7.858034 6.305744 8.116195 0.000000 2.624045 10.150977 5.771257 3.700898 8.342596 6.185562 5.374887 4.789360 1.009042 5.806167 4.492624 6.317054 3.305628 6.855121 2.053628 7.666391 4.058463 2.681778 8.109359 8.453828 5.148052 9.017056 6.829725 8.948949 1.716981 0.000000 10.132569 3.137639 4.012618 6.526553 2.097875 8.757094 9.354324 6.618028 8.864480 4.729464 5.953240 3.660575 6.708042 4.964311 7.978982 2.662729 7.816048 8.456304 4.301001 3.119832 8.651936 1.093517 5.968671 4.964294 8.644947 9.725387 0.000000 8.940290 4.427929 2.784924 5.487310 2.098073 8.191720 8.403505 5.862340 7.601528 4.227190 5.131643 3.021510 5.665487 4.948136 6.812496 2.669743 6.897576 7.350164 4.764297 3.742757 7.826208 1.093364 5.948614 5.671796 7.358964 8.395267 1.791764 0.000000 10.464495 4.206374 3.949825 6.454032 2.037135 9.782386 10.118940 7.378054 8.797943 5.417207 6.497010 4.092139 6.917579 5.968219 8.143139 3.253979 8.466975 8.845764 5.455318 4.155094 9.478360 1.089172 7.035161 6.244589 8.400219 9.643845 1.786425 1.786926 0.000000 4.767161 9.394254 7.467331 7.095887 9.189783 0.973040 2.329195 3.640705 6.748438 5.804086 4.968924 7.003082 5.776393 5.722139 5.575492 7.982639 3.205772 4.334784 6.852631 7.891336 1.892396 9.437295 4.995364 7.097757 7.604129 6.926919 9.392579 8.859987 10.485157 0.000000 C13H8Cl2F2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9823,-.6105,-.021;-5.4009,1.0572,-.6444;-1.4597,-1.6583,1.0059;.302,-2.2933,-.9556;-4.1158,-1.2414,.7955;3.0088,3.1433,.0225;4.2515,1.9909,1.5018;1.3051,1.0049,.0841;2.9683,-2.7177,-.8227;-.9342,.2194,-.3483;.5238,-.0326,-.2534;-1.8721,-.6019,.269;1.0807,-1.2655,-.5415;-1.4126,1.3329,-1.05;2.4617,-1.5107,-.4759;-3.2483,-.3737,.2014;2.6235,.8205,.1759;3.243,-.4021,-.0852;-2.7727,1.5932,-1.1471;-3.6803,.7403,-.5247;3.3975,2.0237,.6438;-4.4082,-.9467,2.1827;-.7023,1.9937,-1.5309;-3.1297,2.45,-1.7038;2.3384,-3.4982,-.9352;3.9297,-2.9403,-.6121;-4.8649,.0426,2.2759;-3.4973,-.997,2.7854;-5.1118,-1.7112,2.5093;3.4922,3.8981,.4011; 0.4872583 0.1187855 0.1049136 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= 548 RedAO= T EigKep= 1.13D-06 NBF= 548 NBsUse= 546 1.00D-06 EigRej= 7.63D-07 NBFU= 546 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= 560 560 560 560 560 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1955.84616979248 -1955.84616979258 -0.000000000101 -1955.84616979 2 1.949866115312e+03 -8.725718112973e+03 2.764778850437e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363948 LenY= 6605038478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9263 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.33D-14 1.08D-09 XBig12= 3.43D+02 1.02D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.33D-14 1.08D-09 XBig12= 7.10D+01 1.39D+00. 90 vectors produced by pass 2 Test12= 4.33D-14 1.08D-09 XBig12= 7.98D-01 6.49D-02. 90 vectors produced by pass 3 Test12= 4.33D-14 1.08D-09 XBig12= 4.79D-03 7.26D-03. 90 vectors produced by pass 4 Test12= 4.33D-14 1.08D-09 XBig12= 1.65D-05 4.05D-04. 87 vectors produced by pass 5 Test12= 4.33D-14 1.08D-09 XBig12= 4.11D-08 1.62D-05. 60 vectors produced by pass 6 Test12= 4.33D-14 1.08D-09 XBig12= 7.24D-11 8.05D-07. 3 vectors produced by pass 7 Test12= 4.33D-14 1.08D-09 XBig12= 1.20D-13 5.41D-08. 1 vectors produced by pass 8 Test12= 4.33D-14 1.08D-09 XBig12= 1.62D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 601 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.116 -19.929 280.547 8.777 -10.199 186.563 419.717 -22.056 335.603 14.719 -12.583 219.637 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT76931.900S Wed Sep 7 23:19:21 2022 -101.57559 -101.56670 -24.71630 -24.70920 -19.18510 -19.15946 -19.13575 -14.34991 -14.33488 -10.33091 -10.28362 -10.28129 -10.26658 -10.26265 -10.25791 -10.25355 -10.24970 -10.24657 -10.21923 -10.21234 -10.19758 -10.19607 -9.49011 -9.48122 -7.25484 -7.24588 -7.24489 -7.24448 -7.23614 -7.23557 -1.25645 -1.24829 -1.13041 -1.07481 -1.04232 -0.98800 -0.95558 -0.90700 -0.88953 -0.86252 -0.81360 -0.79676 -0.77435 -0.75350 -0.70212 -0.70083 -0.67064 -0.64511 -0.63205 -0.61889 -0.58827 -0.57644 -0.55845 -0.55481 -0.53104 -0.52726 -0.51763 -0.50704 -0.50250 -0.49723 -0.49311 -0.48332 -0.46949 -0.46515 -0.46183 -0.45701 -0.44713 -0.43979 -0.43190 -0.42477 -0.41469 -0.40382 -0.40138 -0.39052 -0.38029 -0.36470 -0.36011 -0.35459 -0.34692 -0.33644 -0.32841 -0.31730 -0.30002 -0.28905 -0.28422 -0.26464 -0.25369 -0.24895 -0.06553 -0.05842 -0.02843 -0.01904 -0.01126 -0.00665 0.00214 0.01049 0.01357 0.01730 0.02502 0.02834 0.03709 0.03948 0.04213 0.05003 0.05064 0.05772 0.06094 0.06780 0.07100 0.07680 0.07888 0.08508 0.08618 0.09239 0.09392 0.09717 0.09814 0.10020 0.10700 0.11214 0.11694 0.12031 0.12215 0.12575 0.12770 0.13302 0.13564 0.14211 0.14461 0.14551 0.14902 0.15636 0.15812 0.16033 0.16362 0.17179 0.17568 0.17724 0.18116 0.18532 0.18669 0.19149 0.19271 0.19644 0.19987 0.20347 0.20519 0.20840 0.21288 0.21644 0.21958 0.22212 0.22903 0.23075 0.23637 0.23678 0.23884 0.24147 0.24443 0.24634 0.25119 0.25360 0.25698 0.25866 0.26368 0.26909 0.27144 0.27805 0.28111 0.28255 0.28459 0.29076 0.29343 0.29631 0.30035 0.30097 0.30909 0.31282 0.31516 0.31891 0.32118 0.32424 0.33252 0.33346 0.33584 0.34367 0.34731 0.35044 0.35347 0.35899 0.36082 0.36476 0.37617 0.38485 0.38666 0.39035 0.39804 0.39972 0.41045 0.41499 0.42187 0.42915 0.43476 0.44475 0.45299 0.45687 0.46328 0.46619 0.46870 0.47075 0.47684 0.48252 0.48779 0.49476 0.50157 0.51503 0.52544 0.53970 0.54170 0.54953 0.56366 0.56633 0.57322 0.58209 0.59004 0.59456 0.59483 0.61009 0.61347 0.62610 0.62698 0.63393 0.63892 0.64987 0.65137 0.65926 0.66959 0.67433 0.67902 0.68211 0.69402 0.69581 0.70474 0.70828 0.71576 0.72463 0.73039 0.73728 0.74314 0.75033 0.75241 0.77385 0.78085 0.78425 0.78874 0.82586 0.83081 0.83367 0.83770 0.84723 0.85067 0.85540 0.86014 0.86510 0.86906 0.87836 0.88089 0.88745 0.89352 0.90568 0.90753 0.92455 0.93319 0.94152 0.94360 0.94833 0.95456 0.95560 0.97622 0.97648 0.98407 0.98884 0.99829 1.00583 1.00803 1.02214 1.02873 1.03902 1.04774 1.05925 1.07878 1.08867 1.09281 1.11129 1.12066 1.12513 1.12889 1.14001 1.15485 1.16233 1.16779 1.18005 1.20182 1.21268 1.22204 1.22737 1.24298 1.25273 1.27873 1.28244 1.28720 1.29672 1.31108 1.31472 1.32477 1.33825 1.34637 1.36351 1.37266 1.39527 1.41458 1.44264 1.44468 1.45336 1.47030 1.48477 1.48944 1.49299 1.50139 1.50550 1.52113 1.53500 1.53997 1.54322 1.55800 1.56169 1.56959 1.57093 1.57866 1.58843 1.58988 1.60575 1.61717 1.61900 1.63683 1.63947 1.65168 1.66197 1.67642 1.69940 1.70988 1.73458 1.73976 1.74883 1.75357 1.76141 1.79070 1.79810 1.79962 1.81135 1.82873 1.84679 1.85325 1.86554 1.88910 1.89160 1.89539 1.90711 1.92211 1.93677 1.94507 1.96025 1.96689 1.97631 1.98497 2.00038 2.00764 2.03079 2.04016 2.07232 2.09782 2.11332 2.11782 2.14264 2.15776 2.16768 2.19209 2.19551 2.21830 2.22229 2.25347 2.25760 2.27178 2.28791 2.29788 2.32160 2.33391 2.35246 2.37659 2.39155 2.41339 2.43139 2.46511 2.48262 2.49735 2.50244 2.51853 2.52285 2.52876 2.55266 2.56489 2.59080 2.59579 2.59908 2.61068 2.63060 2.64299 2.65855 2.66378 2.67305 2.71483 2.73013 2.73903 2.74838 2.76379 2.77095 2.80217 2.81044 2.82000 2.83368 2.84223 2.84632 2.87073 2.88700 2.89596 2.91581 2.95051 2.98495 2.99504 3.01533 3.02078 3.03148 3.05124 3.05701 3.07924 3.08621 3.09755 3.12244 3.13458 3.15409 3.15621 3.16760 3.18389 3.19249 3.22670 3.23575 3.28716 3.29521 3.34325 3.35589 3.37187 3.38404 3.39088 3.40439 3.45898 3.58253 3.59128 3.60326 3.63640 3.65748 3.71410 3.76112 3.79024 3.79538 3.80366 3.81857 3.82189 3.83826 3.85804 3.88500 3.93504 3.94842 3.96741 3.97486 3.98980 4.00814 4.04892 4.06971 4.09768 4.11187 4.11764 4.19048 4.24926 4.43950 4.51794 4.74702 4.82937 4.84707 4.87997 4.99009 5.03421 5.05114 5.15156 5.15795 5.27202 5.34517 5.40069 5.59231 5.72790 5.83488 6.32175 6.37779 6.49659 6.53865 6.75105 6.78412 9.78665 9.78859 23.46684 23.60022 23.79284 23.83310 23.86683 23.90511 23.91956 23.95316 23.98864 24.01089 24.02332 24.08055 24.15458 25.84061 25.85495 26.18039 26.24854 26.63822 26.70194 35.64517 35.69166 49.85346 49.95074 49.98853 66.79969 66.81938 215.78209 215.78377 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F F O O O N N C C C C C C C C C C C C C H H H H H H H H 0.391641 0.353476 -0.201577 -0.172076 -0.193959 -0.211339 -0.333364 0.154520 -0.352973 1.069852 0.384545 -0.572008 -0.588270 -0.686495 -1.227439 -0.612152 -0.764104 1.787692 -0.962558 1.479674 -0.242966 -0.311759 0.178877 0.185989 0.311574 0.284637 0.169629 0.169985 0.178918 0.332027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl F F O O O N N C C C C C C C C C C C C C 0.391641 0.353476 -0.201577 -0.172076 -0.193959 0.120688 -0.333364 0.154520 0.243238 1.069852 0.384545 -0.572008 -0.588270 -0.507618 -1.227439 -0.612152 -0.764104 1.787692 -0.776569 1.479674 -0.242966 0.206773 0.00000 4.21404132e-01 -4.38361698e-01 -3.97860632e-01 3.91115929e+02 -1.99287261e+01 2.80547367e+02 8.77693753e+00 -1.01986924e+01 1.86562897e+02 -5.0639 0.0008 0.0015 0.0025 2.6762 15.9629 25.9222 34.2617 39.8519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2551 33.9528 39.5060 44.2176 49.1875 92.4508 110.0872 128.4552 137.0593 140.8313 162.2027 193.1113 205.2440 208.2027 241.5952 260.6113 288.8618 307.2612 315.2006 329.1407 340.3361 352.5734 358.7343 376.6916 410.5197 427.4111 451.5489 484.5495 519.0391 533.5637 572.7067 582.3054 593.0954 625.9367 630.7938 652.6836 660.4667 686.2436 715.9023 759.3279 774.2926 791.2853 815.7174 833.0967 862.9852 891.9543 961.6596 971.0146 994.9009 1053.9438 1095.1848 1158.6539 1160.8403 1165.4892 1194.1979 1202.1416 1211.3912 1241.5825 1265.0910 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1955.8461698 9.085E-10 5.777E-6 0.1955839 0.2162011 -1955.6299686 -1955.6290245 -1955.7021195 -8.0404744,11.322559,-3.2820845,-10.718235,-13.2029972,-2.9177881 C01 [X(C13H8Cl2F2N2O3)] 0.4386522 -0.432971 -0.3849102 -1.0816373 0.1448164 -0.0800136 0.1658956 -0.0998584 0.0349577 -0.0518371 0.0180103 -0.0238767 -1.1276986 0.1785098 -0.1087016 0.1915541 -0.1010083 0.0309667 -0.1222263 0.0264789 -0.0932085 -0.435177 0.3146269 -0.1991007 0.2474511 -1.0138289 0.5989559 -0.151984 0.6299608 -0.5823635 -0.7227822 -0.5447304 -0.2617211 -0.5916625 -1.0733533 -0.3772637 -0.247115 -0.405589 -0.3101864 -1.0646207 -0.3788385 0.5814626 -0.4581424 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9392,-.5563,.1651;-5.4283,1.0346,-.817;-1.5266,-1.6592,.958;.3084,-2.2701,-.9431;-4.1768,-1.2616,.6558;2.9359,3.1819,.1577;4.1345,2.0312,1.6741;1.248,1.0301,.1481;2.9715,-2.6747,-.718;-.9684,.2298,-.3673;.4873,-.0116,-.2221;-1.9209,-.6021,.2123;1.0637,-1.2386,-.4965;-1.4304,1.3432,-1.0798;2.4435,-1.4735,-.3833;-3.2957,-.3841,.0971;2.5637,.8554,.2856;3.2017,-.361,.0404;-2.7882,1.5936,-1.2237;-3.7105,.7304,-.6381;3.3112,2.062,.7867;-4.5204,-.9766,2.0333;-.7088,2.0121,-1.5319;-3.1321,2.4505,-1.7883;2.3522,-3.4594,-.8568;3.9266,-2.891,-.4748;-4.9878,.0086,2.1152;-3.631,-1.0231,2.6675;-5.229,-1.7483,2.3309;3.3996,3.9384,.557; Gaussian 16 7-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C13H8Cl2F2N2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9392,-.5563,.1651;-5.4283,1.0346,-.817;-1.5266,-1.6592,.958;.3084,-2.2701,-.9431;-4.1768,-1.2616,.6558;2.9359,3.1819,.1577;4.1345,2.0312,1.6741;1.248,1.0301,.1481;2.9715,-2.6747,-.718;-.9684,.2298,-.3673;.4873,-.0116,-.2221;-1.9209,-.6021,.2123;1.0637,-1.2386,-.4965;-1.4304,1.3432,-1.0798;2.4435,-1.4735,-.3833;-3.2957,-.3841,.0971;2.5637,.8554,.2856;3.2017,-.361,.0404;-2.7882,1.5936,-1.2237;-3.7105,.7304,-.6381;3.3112,2.062,.7867;-4.5204,-.9766,2.0333;-.7088,2.0121,-1.5319;-3.1321,2.4505,-1.7883;2.3522,-3.4594,-.8568;3.9266,-2.891,-.4748;-4.9878,.0086,2.1152;-3.631,-1.0231,2.6675;-5.229,-1.7483,2.3309;3.3996,3.9384,.557; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/fl #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 florpyrauxifen CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 548 A 548 890 570 88 88 2055.2556509589 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0329658577 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.534778 0.000000 6.606962 5.062686 0.000000 5.060672 6.621686 2.711909 0.000000 9.156470 3.001358 2.696883 4.867304 0.000000 4.241152 8.690231 6.632493 6.151411 8.401376 0.000000 3.101637 9.932129 6.795637 6.323893 8.997709 2.249534 0.000000 4.017740 6.745699 3.947958 3.600727 5.910856 2.734811 3.415140 0.000000 3.023145 9.182931 4.906452 2.703113 7.415073 5.921780 5.405646 4.176880 0.000000 5.983404 4.554242 2.374043 2.865500 3.683082 4.922766 5.783811 2.412142 4.907313 0.000000 4.501786 6.036826 2.857139 2.377621 4.907936 4.041964 4.590304 1.341898 3.675528 1.482698 0.000000 6.860506 4.004992 1.352405 3.014500 2.391781 6.157121 6.763171 3.565156 5.394219 1.391162 2.517407 0.000000 3.990334 6.885972 3.000347 1.354328 5.365790 4.844897 4.983289 2.365644 2.398188 2.510391 1.383131 3.133013 0.000000 6.762424 4.018384 3.629920 4.012297 4.164164 4.896550 6.247082 2.963047 5.970920 1.400347 2.499764 2.386307 3.636851 0.000000 2.714891 8.273092 4.194666 2.346679 6.704739 4.712448 4.401791 2.824799 1.354182 3.813412 2.447398 4.490274 1.404200 4.840054 0.000000 8.237021 2.719652 2.344502 4.198643 1.363270 7.179991 7.970527 4.758953 6.722323 2.451325 3.814725 1.396684 4.481866 2.801454 5.861408 0.000000 2.765951 8.069723 4.848294 4.045419 7.074873 2.359510 2.403771 1.334381 3.692589 3.646008 2.306677 4.716144 2.691903 4.249157 2.426011 5.992057 0.000000 1.752967 8.784027 4.988334 3.603241 7.458671 3.554741 3.043367 2.400728 2.445707 4.231345 2.749277 5.131155 2.372581 5.061152 1.411366 6.497643 1.395230 0.000000 8.140306 2.729054 4.114852 4.959430 3.689549 6.098874 7.517569 4.300066 7.186717 2.430097 3.782727 2.763204 4.836062 1.388191 6.122428 2.431735 5.609490 6.426283 0.000000 8.781740 1.753672 3.609341 5.024716 2.420717 7.128620 8.281513 5.029383 7.500068 2.800601 4.283170 2.387755 5.166268 2.401969 6.541712 1.398155 6.343098 7.030619 1.392308 0.000000 3.145226 8.944664 6.105849 5.547721 8.193580 1.338137 1.210918 2.393668 4.981591 4.796239 3.645797 5.899431 4.194255 5.146217 3.823825 7.078884 1.505266 2.537707 6.439307 7.287533 0.000000 9.651496 3.604662 3.253491 5.818017 1.448031 8.741070 9.169715 6.391761 8.159803 4.453633 5.576331 3.195826 6.136024 4.961916 7.388022 2.366337 7.522976 7.998773 4.495990 3.272022 8.492424 0.000000 6.432503 4.872342 4.510695 4.440561 5.246894 4.184143 5.808395 2.759713 6.014428 2.144832 2.690990 3.368284 3.844564 1.082777 4.837915 3.884228 3.918021 4.836897 2.143363 3.384001 4.641062 6.014183 0.000000 8.831992 2.867155 5.197111 5.902222 4.565654 6.414243 8.060342 4.995310 8.041674 3.410741 4.649255 3.845537 5.734427 2.150359 6.961299 3.408363 6.268055 7.167006 1.082343 2.148558 6.949732 5.317617 2.475961 0.000000 4.020613 8.985168 4.645267 2.366188 7.053057 6.743612 6.303153 4.731232 1.009286 4.987513 3.970888 5.250373 2.592674 6.117426 2.043641 6.501200 4.468484 3.335691 7.217395 7.372806 5.840131 7.858034 6.305744 8.116195 0.000000 2.624045 10.150977 5.771257 3.700898 8.342596 6.185562 5.374887 4.789360 1.009042 5.806167 4.492624 6.317054 3.305628 6.855121 2.053628 7.666391 4.058463 2.681778 8.109359 8.453828 5.148052 9.017056 6.829725 8.948949 1.716981 0.000000 10.132569 3.137639 4.012618 6.526553 2.097875 8.757094 9.354324 6.618028 8.864480 4.729464 5.953240 3.660575 6.708042 4.964311 7.978982 2.662729 7.816048 8.456304 4.301001 3.119832 8.651936 1.093517 5.968671 4.964294 8.644947 9.725387 0.000000 8.940290 4.427929 2.784924 5.487310 2.098073 8.191720 8.403505 5.862340 7.601528 4.227190 5.131643 3.021510 5.665487 4.948136 6.812496 2.669743 6.897576 7.350164 4.764297 3.742757 7.826208 1.093364 5.948614 5.671796 7.358964 8.395267 1.791764 0.000000 10.464495 4.206374 3.949825 6.454032 2.037135 9.782386 10.118940 7.378054 8.797943 5.417207 6.497010 4.092139 6.917579 5.968219 8.143139 3.253979 8.466975 8.845764 5.455318 4.155094 9.478360 1.089172 7.035161 6.244589 8.400219 9.643845 1.786425 1.786926 0.000000 4.767161 9.394254 7.467331 7.095887 9.189783 0.973040 2.329195 3.640705 6.748438 5.804086 4.968924 7.003082 5.776393 5.722139 5.575492 7.982639 3.205772 4.334784 6.852631 7.891336 1.892396 9.437295 4.995364 7.097757 7.604129 6.926919 9.392579 8.859987 10.485157 0.000000 C13H8Cl2F2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9823,-.6105,-.021;-5.4009,1.0572,-.6444;-1.4597,-1.6583,1.0059;.302,-2.2933,-.9556;-4.1158,-1.2414,.7955;3.0088,3.1433,.0225;4.2515,1.9909,1.5018;1.3051,1.0049,.0841;2.9683,-2.7177,-.8227;-.9342,.2194,-.3483;.5238,-.0326,-.2534;-1.8721,-.6019,.269;1.0807,-1.2655,-.5415;-1.4126,1.3329,-1.05;2.4617,-1.5107,-.4759;-3.2483,-.3737,.2014;2.6235,.8205,.1759;3.243,-.4021,-.0852;-2.7727,1.5932,-1.1471;-3.6803,.7403,-.5247;3.3975,2.0237,.6438;-4.4082,-.9467,2.1827;-.7023,1.9937,-1.5309;-3.1297,2.45,-1.7038;2.3384,-3.4982,-.9352;3.9297,-2.9403,-.6121;-4.8649,.0426,2.2759;-3.4973,-.997,2.7854;-5.1118,-1.7112,2.5093;3.4922,3.8981,.4011; 0.4872583 0.1187855 0.1049136 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= 548 RedAO= T EigKep= 1.13D-06 NBF= 548 NBsUse= 546 1.00D-06 EigRej= 7.63D-07 NBFU= 546 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= 560 560 560 560 560 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1955.84616979252 -1955.84616979246 0.000000000055 -1955.84616979 2 1.949866115235e+03 -8.725718112520e+03 2.764778850061e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363948 LenY= 6605038478 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. PT1272.800S Wed Sep 7 23:20:45 2022 -101.57559 -101.56670 -24.71630 -24.70920 -19.18510 -19.15946 -19.13575 -14.34991 -14.33488 -10.33091 -10.28362 -10.28129 -10.26658 -10.26265 -10.25791 -10.25355 -10.24970 -10.24657 -10.21923 -10.21234 -10.19758 -10.19607 -9.49011 -9.48122 -7.25484 -7.24588 -7.24489 -7.24448 -7.23614 -7.23557 -1.25645 -1.24829 -1.13041 -1.07481 -1.04232 -0.98800 -0.95558 -0.90700 -0.88953 -0.86252 -0.81360 -0.79676 -0.77435 -0.75350 -0.70212 -0.70083 -0.67064 -0.64511 -0.63205 -0.61889 -0.58827 -0.57644 -0.55845 -0.55481 -0.53104 -0.52726 -0.51763 -0.50704 -0.50250 -0.49723 -0.49311 -0.48332 -0.46949 -0.46515 -0.46183 -0.45701 -0.44713 -0.43979 -0.43190 -0.42477 -0.41469 -0.40382 -0.40138 -0.39052 -0.38029 -0.36470 -0.36011 -0.35459 -0.34692 -0.33644 -0.32841 -0.31730 -0.30002 -0.28905 -0.28422 -0.26464 -0.25369 -0.24895 -0.06553 -0.05842 -0.02843 -0.01904 -0.01126 -0.00665 0.00214 0.01049 0.01357 0.01730 0.02502 0.02834 0.03709 0.03948 0.04213 0.05003 0.05064 0.05772 0.06094 0.06780 0.07100 0.07680 0.07888 0.08508 0.08618 0.09239 0.09392 0.09717 0.09814 0.10020 0.10700 0.11214 0.11694 0.12031 0.12215 0.12575 0.12770 0.13302 0.13564 0.14211 0.14461 0.14551 0.14902 0.15636 0.15812 0.16033 0.16362 0.17179 0.17568 0.17724 0.18116 0.18532 0.18669 0.19149 0.19271 0.19644 0.19987 0.20347 0.20519 0.20840 0.21288 0.21644 0.21958 0.22212 0.22903 0.23075 0.23637 0.23678 0.23884 0.24147 0.24443 0.24634 0.25119 0.25360 0.25698 0.25866 0.26368 0.26909 0.27144 0.27805 0.28111 0.28255 0.28459 0.29076 0.29343 0.29631 0.30035 0.30097 0.30909 0.31282 0.31516 0.31891 0.32118 0.32424 0.33252 0.33346 0.33584 0.34367 0.34731 0.35044 0.35347 0.35899 0.36082 0.36476 0.37617 0.38485 0.38666 0.39035 0.39804 0.39972 0.41045 0.41499 0.42187 0.42915 0.43476 0.44475 0.45299 0.45687 0.46328 0.46619 0.46870 0.47075 0.47684 0.48252 0.48779 0.49476 0.50157 0.51503 0.52544 0.53970 0.54170 0.54953 0.56366 0.56633 0.57322 0.58209 0.59004 0.59456 0.59483 0.61009 0.61347 0.62610 0.62698 0.63393 0.63892 0.64987 0.65137 0.65926 0.66959 0.67433 0.67902 0.68211 0.69402 0.69581 0.70474 0.70828 0.71576 0.72463 0.73039 0.73728 0.74314 0.75033 0.75241 0.77385 0.78085 0.78425 0.78874 0.82586 0.83081 0.83367 0.83770 0.84723 0.85067 0.85540 0.86014 0.86510 0.86906 0.87836 0.88089 0.88745 0.89352 0.90568 0.90753 0.92455 0.93319 0.94152 0.94360 0.94833 0.95456 0.95560 0.97622 0.97648 0.98407 0.98884 0.99829 1.00583 1.00803 1.02214 1.02873 1.03902 1.04774 1.05925 1.07878 1.08867 1.09281 1.11129 1.12066 1.12513 1.12889 1.14001 1.15485 1.16233 1.16779 1.18005 1.20182 1.21268 1.22204 1.22737 1.24298 1.25273 1.27873 1.28244 1.28720 1.29672 1.31108 1.31472 1.32477 1.33825 1.34637 1.36351 1.37266 1.39527 1.41458 1.44264 1.44468 1.45336 1.47030 1.48477 1.48944 1.49299 1.50139 1.50550 1.52113 1.53500 1.53997 1.54322 1.55800 1.56169 1.56959 1.57093 1.57866 1.58843 1.58988 1.60575 1.61717 1.61900 1.63683 1.63947 1.65168 1.66197 1.67642 1.69940 1.70988 1.73458 1.73976 1.74883 1.75357 1.76141 1.79070 1.79810 1.79962 1.81135 1.82873 1.84679 1.85325 1.86554 1.88910 1.89160 1.89539 1.90711 1.92211 1.93677 1.94507 1.96025 1.96689 1.97631 1.98497 2.00038 2.00764 2.03079 2.04016 2.07232 2.09782 2.11332 2.11782 2.14264 2.15776 2.16768 2.19209 2.19551 2.21830 2.22229 2.25347 2.25760 2.27178 2.28791 2.29788 2.32160 2.33391 2.35246 2.37659 2.39155 2.41339 2.43139 2.46511 2.48262 2.49735 2.50244 2.51853 2.52285 2.52876 2.55266 2.56489 2.59080 2.59579 2.59908 2.61068 2.63060 2.64299 2.65855 2.66378 2.67305 2.71483 2.73013 2.73903 2.74838 2.76379 2.77095 2.80217 2.81044 2.82000 2.83368 2.84223 2.84632 2.87073 2.88700 2.89596 2.91581 2.95051 2.98495 2.99504 3.01533 3.02078 3.03148 3.05124 3.05701 3.07924 3.08621 3.09755 3.12244 3.13458 3.15409 3.15621 3.16760 3.18389 3.19249 3.22670 3.23575 3.28716 3.29521 3.34325 3.35589 3.37187 3.38404 3.39088 3.40439 3.45898 3.58253 3.59128 3.60326 3.63640 3.65748 3.71410 3.76112 3.79024 3.79538 3.80366 3.81857 3.82189 3.83826 3.85804 3.88500 3.93504 3.94842 3.96741 3.97486 3.98980 4.00814 4.04892 4.06971 4.09768 4.11187 4.11764 4.19048 4.24926 4.43950 4.51794 4.74702 4.82937 4.84707 4.87997 4.99009 5.03421 5.05114 5.15156 5.15795 5.27202 5.34517 5.40069 5.59231 5.72790 5.83488 6.32175 6.37779 6.49659 6.53865 6.75105 6.78412 9.78665 9.78859 23.46684 23.60022 23.79284 23.83310 23.86683 23.90511 23.91956 23.95316 23.98864 24.01089 24.02332 24.08055 24.15458 25.84061 25.85495 26.18039 26.24854 26.63822 26.70194 35.64517 35.69166 49.85346 49.95074 49.98853 66.79969 66.81938 215.78209 215.78377 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F F O O O N N C C C C C C C C C C C C C H H H H H H H H 0.391641 0.353476 -0.201577 -0.172076 -0.193959 -0.211339 -0.333364 0.154520 -0.352973 1.069852 0.384545 -0.572008 -0.588270 -0.686495 -1.227439 -0.612152 -0.764104 1.787692 -0.962558 1.479674 -0.242966 -0.311759 0.178877 0.185989 0.311574 0.284637 0.169629 0.169985 0.178918 0.332027 -0.00000 1.0711 -1.1142 -1.0113 1.8470 -146.5653 -118.8634 -137.4103 -14.4275 -17.4366 -3.3761 -12.2856 15.4163 -3.1307 -14.4275 -17.4366 -3.3761 1.2407 -3.2302 16.2467 86.9339 -36.4291 2.8425 -48.2503 -11.2977 -9.7282 9.1529 -9874.8752 -1461.9053 -725.6118 -141.3577 -448.2849 72.5851 64.3671 -101.5404 -34.9024 -1649.6162 -1714.5936 -442.1748 -91.0661 -13.7379 1.8545 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-07T00:00:00.000 0 Wavefunction florpyrauxifen CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1955.8461698 RMSD=2.294e-10 Dipole=0.4386522,-0.432971,-0.3849102 Quadrupole=-8.0404745,11.322559,-3.2820845,-10.7182349,-13.2029972,-2.9177881 PG=C01 [X(C13H8Cl2F2N2O3)] 0 4.9392474521 -0.556290644 0.1650766971 0 -5.4282986274 1.0346239408 -0.8170278962 0 -1.5265737752 -1.6592145896 0.9579562274 0 0.3083739222 -2.2701312384 -0.9431476007 0 -4.1768178327 -1.2616216948 0.655793477 0 2.9358760143 3.1818660194 0.1576767381 0 4.1345466137 2.0312437954 1.6741402443 0 1.2479937576 1.030086775 0.148139886 0 2.9715447355 -2.6746954288 -0.7180497402 0 -0.9683616643 0.2297538922 -0.367289187 0 0.4873474375 -0.0115539695 -0.2221205996 0 -1.9209428803 -0.6021095596 0.212300417 0 1.0637353507 -1.2385610492 -0.4964965927 0 -1.430407933 1.34324746 -1.0797607183 0 2.4435176004 -1.4734579474 -0.3833467474 0 -3.295693838 -0.3841051667 0.0971437093 0 2.5637305388 0.855402836 0.2855974566 0 3.2016601881 -0.3609844835 0.0404172585 0 -2.7882351341 1.5935787694 -1.223684634 0 -3.7105055104 0.7304234964 -0.6381070283 0 3.3112364087 2.0620295696 0.786708735 0 -4.5203768612 -0.9765768919 2.0332947816 0 -0.7088413579 2.0120678352 -1.5318972673 0 -3.1321393094 2.4505452068 -1.7883129761 0 2.3521523396 -3.4593998315 -0.8567959341 0 3.9266321999 -2.8909921688 -0.4747612907 0 -4.9878281361 0.008592384 2.1152106355 0 -3.6309730655 -1.0230636407 2.667522973 0 -5.2290422763 -1.7482856463 2.3308754391 0 3.3996343076 3.9383518926 0.5570055259 Gaussian 16 7-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C13H8Cl2F2N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9392,-.5563,.1651;-5.4283,1.0346,-.817;-1.5266,-1.6592,.958;.3084,-2.2701,-.9431;-4.1768,-1.2616,.6558;2.9359,3.1819,.1577;4.1345,2.0312,1.6741;1.248,1.0301,.1481;2.9715,-2.6747,-.718;-.9684,.2298,-.3673;.4873,-.0116,-.2221;-1.9209,-.6021,.2123;1.0637,-1.2386,-.4965;-1.4304,1.3432,-1.0798;2.4435,-1.4735,-.3833;-3.2957,-.3841,.0971;2.5637,.8554,.2856;3.2017,-.361,.0404;-2.7882,1.5936,-1.2237;-3.7105,.7304,-.6381;3.3112,2.062,.7867;-4.5204,-.9766,2.0333;-.7088,2.0121,-1.5319;-3.1321,2.4505,-1.7883;2.3522,-3.4594,-.8568;3.9266,-2.891,-.4748;-4.9878,.0086,2.1152;-3.631,-1.0231,2.6675;-5.229,-1.7483,2.3309;3.3996,3.9384,.557; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/fl #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 florpyrauxifen CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 548 A 548 890 570 88 88 2055.2556509589 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0329658577 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.534778 0.000000 6.606962 5.062686 0.000000 5.060672 6.621686 2.711909 0.000000 9.156470 3.001358 2.696883 4.867304 0.000000 4.241152 8.690231 6.632493 6.151411 8.401376 0.000000 3.101637 9.932129 6.795637 6.323893 8.997709 2.249534 0.000000 4.017740 6.745699 3.947958 3.600727 5.910856 2.734811 3.415140 0.000000 3.023145 9.182931 4.906452 2.703113 7.415073 5.921780 5.405646 4.176880 0.000000 5.983404 4.554242 2.374043 2.865500 3.683082 4.922766 5.783811 2.412142 4.907313 0.000000 4.501786 6.036826 2.857139 2.377621 4.907936 4.041964 4.590304 1.341898 3.675528 1.482698 0.000000 6.860506 4.004992 1.352405 3.014500 2.391781 6.157121 6.763171 3.565156 5.394219 1.391162 2.517407 0.000000 3.990334 6.885972 3.000347 1.354328 5.365790 4.844897 4.983289 2.365644 2.398188 2.510391 1.383131 3.133013 0.000000 6.762424 4.018384 3.629920 4.012297 4.164164 4.896550 6.247082 2.963047 5.970920 1.400347 2.499764 2.386307 3.636851 0.000000 2.714891 8.273092 4.194666 2.346679 6.704739 4.712448 4.401791 2.824799 1.354182 3.813412 2.447398 4.490274 1.404200 4.840054 0.000000 8.237021 2.719652 2.344502 4.198643 1.363270 7.179991 7.970527 4.758953 6.722323 2.451325 3.814725 1.396684 4.481866 2.801454 5.861408 0.000000 2.765951 8.069723 4.848294 4.045419 7.074873 2.359510 2.403771 1.334381 3.692589 3.646008 2.306677 4.716144 2.691903 4.249157 2.426011 5.992057 0.000000 1.752967 8.784027 4.988334 3.603241 7.458671 3.554741 3.043367 2.400728 2.445707 4.231345 2.749277 5.131155 2.372581 5.061152 1.411366 6.497643 1.395230 0.000000 8.140306 2.729054 4.114852 4.959430 3.689549 6.098874 7.517569 4.300066 7.186717 2.430097 3.782727 2.763204 4.836062 1.388191 6.122428 2.431735 5.609490 6.426283 0.000000 8.781740 1.753672 3.609341 5.024716 2.420717 7.128620 8.281513 5.029383 7.500068 2.800601 4.283170 2.387755 5.166268 2.401969 6.541712 1.398155 6.343098 7.030619 1.392308 0.000000 3.145226 8.944664 6.105849 5.547721 8.193580 1.338137 1.210918 2.393668 4.981591 4.796239 3.645797 5.899431 4.194255 5.146217 3.823825 7.078884 1.505266 2.537707 6.439307 7.287533 0.000000 9.651496 3.604662 3.253491 5.818017 1.448031 8.741070 9.169715 6.391761 8.159803 4.453633 5.576331 3.195826 6.136024 4.961916 7.388022 2.366337 7.522976 7.998773 4.495990 3.272022 8.492424 0.000000 6.432503 4.872342 4.510695 4.440561 5.246894 4.184143 5.808395 2.759713 6.014428 2.144832 2.690990 3.368284 3.844564 1.082777 4.837915 3.884228 3.918021 4.836897 2.143363 3.384001 4.641062 6.014183 0.000000 8.831992 2.867155 5.197111 5.902222 4.565654 6.414243 8.060342 4.995310 8.041674 3.410741 4.649255 3.845537 5.734427 2.150359 6.961299 3.408363 6.268055 7.167006 1.082343 2.148558 6.949732 5.317617 2.475961 0.000000 4.020613 8.985168 4.645267 2.366188 7.053057 6.743612 6.303153 4.731232 1.009286 4.987513 3.970888 5.250373 2.592674 6.117426 2.043641 6.501200 4.468484 3.335691 7.217395 7.372806 5.840131 7.858034 6.305744 8.116195 0.000000 2.624045 10.150977 5.771257 3.700898 8.342596 6.185562 5.374887 4.789360 1.009042 5.806167 4.492624 6.317054 3.305628 6.855121 2.053628 7.666391 4.058463 2.681778 8.109359 8.453828 5.148052 9.017056 6.829725 8.948949 1.716981 0.000000 10.132569 3.137639 4.012618 6.526553 2.097875 8.757094 9.354324 6.618028 8.864480 4.729464 5.953240 3.660575 6.708042 4.964311 7.978982 2.662729 7.816048 8.456304 4.301001 3.119832 8.651936 1.093517 5.968671 4.964294 8.644947 9.725387 0.000000 8.940290 4.427929 2.784924 5.487310 2.098073 8.191720 8.403505 5.862340 7.601528 4.227190 5.131643 3.021510 5.665487 4.948136 6.812496 2.669743 6.897576 7.350164 4.764297 3.742757 7.826208 1.093364 5.948614 5.671796 7.358964 8.395267 1.791764 0.000000 10.464495 4.206374 3.949825 6.454032 2.037135 9.782386 10.118940 7.378054 8.797943 5.417207 6.497010 4.092139 6.917579 5.968219 8.143139 3.253979 8.466975 8.845764 5.455318 4.155094 9.478360 1.089172 7.035161 6.244589 8.400219 9.643845 1.786425 1.786926 0.000000 4.767161 9.394254 7.467331 7.095887 9.189783 0.973040 2.329195 3.640705 6.748438 5.804086 4.968924 7.003082 5.776393 5.722139 5.575492 7.982639 3.205772 4.334784 6.852631 7.891336 1.892396 9.437295 4.995364 7.097757 7.604129 6.926919 9.392579 8.859987 10.485157 0.000000 C13H8Cl2F2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9823,-.6105,-.021;-5.4009,1.0572,-.6444;-1.4597,-1.6583,1.0059;.302,-2.2933,-.9556;-4.1158,-1.2414,.7955;3.0088,3.1433,.0225;4.2515,1.9909,1.5018;1.3051,1.0049,.0841;2.9683,-2.7177,-.8227;-.9342,.2194,-.3483;.5238,-.0326,-.2534;-1.8721,-.6019,.269;1.0807,-1.2655,-.5415;-1.4126,1.3329,-1.05;2.4617,-1.5107,-.4759;-3.2483,-.3737,.2014;2.6235,.8205,.1759;3.243,-.4021,-.0852;-2.7727,1.5932,-1.1471;-3.6803,.7403,-.5247;3.3975,2.0237,.6438;-4.4082,-.9467,2.1827;-.7023,1.9937,-1.5309;-3.1297,2.45,-1.7038;2.3384,-3.4982,-.9352;3.9297,-2.9403,-.6121;-4.8649,.0426,2.2759;-3.4973,-.997,2.7854;-5.1118,-1.7112,2.5093;3.4922,3.8981,.4011; 0.4872583 0.1187855 0.1049136 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= 548 RedAO= T EigKep= 1.13D-06 NBF= 548 NBsUse= 546 1.00D-06 EigRej= 7.63D-07 NBFU= 546 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= 560 560 560 560 560 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1955.84616979252 -1955.84616979 1 1.949866115207e+03 -8.725718112718e+03 2.764778850286e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363948 LenY= 6605038478 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 4.2870 289.21 0.0245 0.000 85 90 0.10831 87 90 0.21342 88 89 0.65382 -1955.68862377 2 Singlet-A 4.5979 269.66 0.0220 0.000 87 89 0.61166 88 90 -0.32145 3 Singlet-A 4.7272 262.28 0.1303 0.000 84 89 0.17669 86 89 0.43344 86 90 -0.23841 87 89 0.13768 87 90 -0.27870 87 91 -0.19598 88 90 0.23925 4 Singlet-A 4.7550 260.75 0.5931 0.000 84 89 0.17599 85 89 0.19141 86 89 0.27111 86 90 -0.11170 87 89 -0.18316 87 90 0.48681 88 89 -0.15890 88 90 -0.14652 5 Singlet-A 4.7658 260.15 0.1582 0.000 84 89 0.10479 86 90 0.16009 87 89 0.22782 87 90 0.27538 88 89 -0.10758 88 90 0.53384 6 Singlet-A 4.8147 257.51 0.0820 0.000 84 89 0.40818 84 90 0.13734 85 89 0.26931 85 90 0.10153 86 90 0.34675 87 90 -0.21259 87 91 0.16248 7 Singlet-A 4.9478 250.58 0.0076 0.000 84 89 -0.22342 85 89 -0.15920 86 89 0.46076 86 90 0.42468 87 91 0.11905 8 Singlet-A 5.2178 237.62 0.0130 0.000 82 89 0.11513 82 90 -0.10500 84 89 -0.21921 84 90 0.52551 85 90 0.33976 9 Singlet-A 5.3393 232.21 0.0461 0.000 82 89 0.26039 82 90 0.12915 84 89 -0.32820 84 90 -0.14750 85 89 0.43930 88 91 -0.11106 88 92 -0.21159 10 Singlet-A 5.4255 228.52 0.0003 0.000 87 91 -0.12639 88 91 0.53783 88 92 -0.28762 88 93 -0.28270 88 94 -0.14199 PT37858.100S Thu Sep 8 00:00:19 2022 -101.57559 -101.56670 -24.71630 -24.70920 -19.18510 -19.15946 -19.13575 -14.34991 -14.33488 -10.33091 -10.28362 -10.28129 -10.26658 -10.26265 -10.25791 -10.25355 -10.24970 -10.24657 -10.21923 -10.21234 -10.19758 -10.19607 -9.49011 -9.48122 -7.25484 -7.24588 -7.24489 -7.24448 -7.23614 -7.23557 -1.25645 -1.24829 -1.13041 -1.07481 -1.04232 -0.98800 -0.95558 -0.90700 -0.88953 -0.86252 -0.81360 -0.79676 -0.77435 -0.75350 -0.70212 -0.70083 -0.67064 -0.64511 -0.63205 -0.61889 -0.58827 -0.57644 -0.55845 -0.55481 -0.53104 -0.52726 -0.51763 -0.50704 -0.50250 -0.49723 -0.49311 -0.48332 -0.46949 -0.46515 -0.46183 -0.45701 -0.44713 -0.43979 -0.43190 -0.42477 -0.41469 -0.40382 -0.40138 -0.39052 -0.38029 -0.36470 -0.36011 -0.35459 -0.34692 -0.33644 -0.32841 -0.31730 -0.30002 -0.28905 -0.28422 -0.26464 -0.25369 -0.24895 -0.06553 -0.05842 -0.02843 -0.01904 -0.01126 -0.00665 0.00214 0.01049 0.01357 0.01730 0.02502 0.02834 0.03709 0.03948 0.04213 0.05003 0.05064 0.05772 0.06094 0.06780 0.07100 0.07680 0.07888 0.08508 0.08618 0.09239 0.09392 0.09717 0.09814 0.10020 0.10700 0.11214 0.11694 0.12031 0.12215 0.12575 0.12770 0.13302 0.13564 0.14211 0.14461 0.14551 0.14902 0.15636 0.15812 0.16033 0.16362 0.17179 0.17568 0.17724 0.18116 0.18532 0.18669 0.19149 0.19271 0.19644 0.19987 0.20347 0.20519 0.20840 0.21288 0.21644 0.21958 0.22212 0.22903 0.23075 0.23637 0.23678 0.23884 0.24147 0.24443 0.24634 0.25119 0.25360 0.25698 0.25866 0.26368 0.26909 0.27144 0.27805 0.28111 0.28255 0.28459 0.29076 0.29343 0.29631 0.30035 0.30097 0.30909 0.31282 0.31516 0.31891 0.32118 0.32424 0.33252 0.33346 0.33584 0.34367 0.34731 0.35044 0.35347 0.35899 0.36082 0.36476 0.37617 0.38485 0.38666 0.39035 0.39804 0.39972 0.41045 0.41499 0.42187 0.42915 0.43476 0.44475 0.45299 0.45687 0.46328 0.46619 0.46870 0.47075 0.47684 0.48252 0.48779 0.49476 0.50157 0.51503 0.52544 0.53970 0.54170 0.54953 0.56366 0.56633 0.57322 0.58209 0.59004 0.59456 0.59483 0.61009 0.61347 0.62610 0.62698 0.63393 0.63892 0.64987 0.65137 0.65926 0.66959 0.67433 0.67902 0.68211 0.69402 0.69581 0.70474 0.70828 0.71576 0.72463 0.73039 0.73728 0.74314 0.75033 0.75241 0.77385 0.78085 0.78425 0.78874 0.82586 0.83081 0.83367 0.83770 0.84723 0.85067 0.85540 0.86014 0.86510 0.86906 0.87836 0.88089 0.88745 0.89352 0.90568 0.90753 0.92455 0.93319 0.94152 0.94360 0.94833 0.95456 0.95560 0.97622 0.97648 0.98407 0.98884 0.99829 1.00583 1.00803 1.02214 1.02873 1.03902 1.04774 1.05925 1.07878 1.08867 1.09281 1.11129 1.12066 1.12513 1.12889 1.14001 1.15485 1.16233 1.16779 1.18005 1.20182 1.21268 1.22204 1.22737 1.24298 1.25273 1.27873 1.28244 1.28720 1.29672 1.31108 1.31472 1.32477 1.33825 1.34637 1.36351 1.37266 1.39527 1.41458 1.44264 1.44468 1.45336 1.47030 1.48477 1.48944 1.49299 1.50139 1.50550 1.52113 1.53500 1.53997 1.54322 1.55800 1.56169 1.56959 1.57093 1.57866 1.58843 1.58988 1.60575 1.61717 1.61900 1.63683 1.63947 1.65168 1.66197 1.67642 1.69940 1.70988 1.73458 1.73976 1.74883 1.75357 1.76141 1.79070 1.79810 1.79962 1.81135 1.82873 1.84679 1.85325 1.86554 1.88910 1.89160 1.89539 1.90711 1.92211 1.93677 1.94507 1.96025 1.96689 1.97631 1.98497 2.00038 2.00764 2.03079 2.04016 2.07232 2.09782 2.11332 2.11782 2.14264 2.15776 2.16768 2.19209 2.19551 2.21830 2.22229 2.25347 2.25760 2.27178 2.28791 2.29788 2.32160 2.33391 2.35246 2.37659 2.39155 2.41339 2.43139 2.46511 2.48262 2.49735 2.50244 2.51853 2.52285 2.52876 2.55266 2.56489 2.59080 2.59579 2.59908 2.61068 2.63060 2.64299 2.65855 2.66378 2.67305 2.71483 2.73013 2.73903 2.74838 2.76379 2.77095 2.80217 2.81044 2.82000 2.83368 2.84223 2.84632 2.87073 2.88700 2.89596 2.91581 2.95051 2.98495 2.99504 3.01533 3.02078 3.03148 3.05124 3.05701 3.07924 3.08621 3.09755 3.12244 3.13458 3.15409 3.15621 3.16760 3.18389 3.19249 3.22670 3.23575 3.28716 3.29521 3.34325 3.35589 3.37187 3.38404 3.39088 3.40439 3.45898 3.58253 3.59128 3.60326 3.63640 3.65748 3.71410 3.76112 3.79024 3.79538 3.80366 3.81857 3.82189 3.83826 3.85804 3.88500 3.93504 3.94842 3.96741 3.97486 3.98980 4.00814 4.04892 4.06971 4.09768 4.11187 4.11764 4.19048 4.24926 4.43950 4.51794 4.74702 4.82937 4.84707 4.87997 4.99009 5.03421 5.05114 5.15156 5.15795 5.27202 5.34517 5.40069 5.59231 5.72790 5.83488 6.32175 6.37779 6.49659 6.53865 6.75105 6.78412 9.78665 9.78859 23.46684 23.60022 23.79284 23.83310 23.86683 23.90511 23.91956 23.95316 23.98864 24.01089 24.02332 24.08055 24.15458 25.84061 25.85495 26.18039 26.24854 26.63822 26.70194 35.64517 35.69166 49.85346 49.95074 49.98853 66.79969 66.81938 215.78209 215.78377 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F F O O O N N C C C C C C C C C C C C C H H H H H H H H 0.391641 0.353476 -0.201577 -0.172076 -0.193959 -0.211339 -0.333364 0.154520 -0.352973 1.069852 0.384545 -0.572008 -0.588270 -0.686495 -1.227439 -0.612152 -0.764104 1.787692 -0.962558 1.479674 -0.242966 -0.311759 0.178877 0.185989 0.311574 0.284637 0.169629 0.169985 0.178918 0.332027 -0.00000 1.0711 -1.1142 -1.0113 1.8470 -146.5653 -118.8634 -137.4103 -14.4275 -17.4366 -3.3761 -12.2856 15.4163 -3.1307 -14.4275 -17.4366 -3.3761 1.2407 -3.2302 16.2467 86.9339 -36.4291 2.8425 -48.2503 -11.2977 -9.7282 9.1529 -9874.8752 -1461.9053 -725.6118 -141.3577 -448.2849 72.5851 64.3671 -101.5404 -34.9024 -1649.6162 -1714.5936 -442.1748 -91.0661 -13.7379 1.8545 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-08T00:00:00.000 0 Electronic spectrum florpyrauxifen CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1955.8461698 RMSD=6.086e-09 PG=C01 [X(C13H8Cl2F2N2O3)] 0 4.9392474521 -0.556290644 0.1650766971 0 -5.4282986274 1.0346239408 -0.8170278962 0 -1.5265737752 -1.6592145896 0.9579562274 0 0.3083739222 -2.2701312384 -0.9431476007 0 -4.1768178327 -1.2616216948 0.655793477 0 2.9358760143 3.1818660194 0.1576767381 0 4.1345466137 2.0312437954 1.6741402443 0 1.2479937576 1.030086775 0.148139886 0 2.9715447355 -2.6746954288 -0.7180497402 0 -0.9683616643 0.2297538922 -0.367289187 0 0.4873474375 -0.0115539695 -0.2221205996 0 -1.9209428803 -0.6021095596 0.212300417 0 1.0637353507 -1.2385610492 -0.4964965927 0 -1.430407933 1.34324746 -1.0797607183 0 2.4435176004 -1.4734579474 -0.3833467474 0 -3.295693838 -0.3841051667 0.0971437093 0 2.5637305388 0.855402836 0.2855974566 0 3.2016601881 -0.3609844835 0.0404172585 0 -2.7882351341 1.5935787694 -1.223684634 0 -3.7105055104 0.7304234964 -0.6381070283 0 3.3112364087 2.0620295696 0.786708735 0 -4.5203768612 -0.9765768919 2.0332947816 0 -0.7088413579 2.0120678352 -1.5318972673 0 -3.1321393094 2.4505452068 -1.7883129761 0 2.3521523396 -3.4593998315 -0.8567959341 0 3.9266321999 -2.8909921688 -0.4747612907 0 -4.9878281361 0.008592384 2.1152106355 0 -3.6309730655 -1.0230636407 2.667522973 0 -5.2290422763 -1.7482856463 2.3308754391 0 3.3996343076 3.9383518926 0.5570055259 Gaussian 16 8-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C13H8Cl2F2N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9392,-.5563,.1651;-5.4283,1.0346,-.817;-1.5266,-1.6592,.958;.3084,-2.2701,-.9431;-4.1768,-1.2616,.6558;2.9359,3.1819,.1577;4.1345,2.0312,1.6741;1.248,1.0301,.1481;2.9715,-2.6747,-.718;-.9684,.2298,-.3673;.4873,-.0116,-.2221;-1.9209,-.6021,.2123;1.0637,-1.2386,-.4965;-1.4304,1.3432,-1.0798;2.4435,-1.4735,-.3833;-3.2957,-.3841,.0971;2.5637,.8554,.2856;3.2017,-.361,.0404;-2.7882,1.5936,-1.2237;-3.7105,.7304,-.6381;3.3112,2.062,.7867;-4.5204,-.9766,2.0333;-.7088,2.0121,-1.5319;-3.1321,2.4505,-1.7883;2.3522,-3.4594,-.8568;3.9266,-2.891,-.4748;-4.9878,.0086,2.1152;-3.631,-1.0231,2.6675;-5.229,-1.7483,2.3309;3.3996,3.9384,.557; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/fl #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 florpyrauxifen CONF12 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1078 A 946 A 946 1398 1078 88 88 2055.2556509589 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0329658577 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.534778 0.000000 6.606962 5.062686 0.000000 5.060672 6.621686 2.711909 0.000000 9.156470 3.001358 2.696883 4.867304 0.000000 4.241152 8.690231 6.632493 6.151411 8.401376 0.000000 3.101637 9.932129 6.795637 6.323893 8.997709 2.249534 0.000000 4.017740 6.745699 3.947958 3.600727 5.910856 2.734811 3.415140 0.000000 3.023145 9.182931 4.906452 2.703113 7.415073 5.921780 5.405646 4.176880 0.000000 5.983404 4.554242 2.374043 2.865500 3.683082 4.922766 5.783811 2.412142 4.907313 0.000000 4.501786 6.036826 2.857139 2.377621 4.907936 4.041964 4.590304 1.341898 3.675528 1.482698 0.000000 6.860506 4.004992 1.352405 3.014500 2.391781 6.157121 6.763171 3.565156 5.394219 1.391162 2.517407 0.000000 3.990334 6.885972 3.000347 1.354328 5.365790 4.844897 4.983289 2.365644 2.398188 2.510391 1.383131 3.133013 0.000000 6.762424 4.018384 3.629920 4.012297 4.164164 4.896550 6.247082 2.963047 5.970920 1.400347 2.499764 2.386307 3.636851 0.000000 2.714891 8.273092 4.194666 2.346679 6.704739 4.712448 4.401791 2.824799 1.354182 3.813412 2.447398 4.490274 1.404200 4.840054 0.000000 8.237021 2.719652 2.344502 4.198643 1.363270 7.179991 7.970527 4.758953 6.722323 2.451325 3.814725 1.396684 4.481866 2.801454 5.861408 0.000000 2.765951 8.069723 4.848294 4.045419 7.074873 2.359510 2.403771 1.334381 3.692589 3.646008 2.306677 4.716144 2.691903 4.249157 2.426011 5.992057 0.000000 1.752967 8.784027 4.988334 3.603241 7.458671 3.554741 3.043367 2.400728 2.445707 4.231345 2.749277 5.131155 2.372581 5.061152 1.411366 6.497643 1.395230 0.000000 8.140306 2.729054 4.114852 4.959430 3.689549 6.098874 7.517569 4.300066 7.186717 2.430097 3.782727 2.763204 4.836062 1.388191 6.122428 2.431735 5.609490 6.426283 0.000000 8.781740 1.753672 3.609341 5.024716 2.420717 7.128620 8.281513 5.029383 7.500068 2.800601 4.283170 2.387755 5.166268 2.401969 6.541712 1.398155 6.343098 7.030619 1.392308 0.000000 3.145226 8.944664 6.105849 5.547721 8.193580 1.338137 1.210918 2.393668 4.981591 4.796239 3.645797 5.899431 4.194255 5.146217 3.823825 7.078884 1.505266 2.537707 6.439307 7.287533 0.000000 9.651496 3.604662 3.253491 5.818017 1.448031 8.741070 9.169715 6.391761 8.159803 4.453633 5.576331 3.195826 6.136024 4.961916 7.388022 2.366337 7.522976 7.998773 4.495990 3.272022 8.492424 0.000000 6.432503 4.872342 4.510695 4.440561 5.246894 4.184143 5.808395 2.759713 6.014428 2.144832 2.690990 3.368284 3.844564 1.082777 4.837915 3.884228 3.918021 4.836897 2.143363 3.384001 4.641062 6.014183 0.000000 8.831992 2.867155 5.197111 5.902222 4.565654 6.414243 8.060342 4.995310 8.041674 3.410741 4.649255 3.845537 5.734427 2.150359 6.961299 3.408363 6.268055 7.167006 1.082343 2.148558 6.949732 5.317617 2.475961 0.000000 4.020613 8.985168 4.645267 2.366188 7.053057 6.743612 6.303153 4.731232 1.009286 4.987513 3.970888 5.250373 2.592674 6.117426 2.043641 6.501200 4.468484 3.335691 7.217395 7.372806 5.840131 7.858034 6.305744 8.116195 0.000000 2.624045 10.150977 5.771257 3.700898 8.342596 6.185562 5.374887 4.789360 1.009042 5.806167 4.492624 6.317054 3.305628 6.855121 2.053628 7.666391 4.058463 2.681778 8.109359 8.453828 5.148052 9.017056 6.829725 8.948949 1.716981 0.000000 10.132569 3.137639 4.012618 6.526553 2.097875 8.757094 9.354324 6.618028 8.864480 4.729464 5.953240 3.660575 6.708042 4.964311 7.978982 2.662729 7.816048 8.456304 4.301001 3.119832 8.651936 1.093517 5.968671 4.964294 8.644947 9.725387 0.000000 8.940290 4.427929 2.784924 5.487310 2.098073 8.191720 8.403505 5.862340 7.601528 4.227190 5.131643 3.021510 5.665487 4.948136 6.812496 2.669743 6.897576 7.350164 4.764297 3.742757 7.826208 1.093364 5.948614 5.671796 7.358964 8.395267 1.791764 0.000000 10.464495 4.206374 3.949825 6.454032 2.037135 9.782386 10.118940 7.378054 8.797943 5.417207 6.497010 4.092139 6.917579 5.968219 8.143139 3.253979 8.466975 8.845764 5.455318 4.155094 9.478360 1.089172 7.035161 6.244589 8.400219 9.643845 1.786425 1.786926 0.000000 4.767161 9.394254 7.467331 7.095887 9.189783 0.973040 2.329195 3.640705 6.748438 5.804086 4.968924 7.003082 5.776393 5.722139 5.575492 7.982639 3.205772 4.334784 6.852631 7.891336 1.892396 9.437295 4.995364 7.097757 7.604129 6.926919 9.392579 8.859987 10.485157 0.000000 C13H8Cl2F2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.05350639999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;8;9;5;6;7;23;24;25;26;27;28;29;30/rA:30nCl0Cl0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9823,-.6105,-.021;-5.4009,1.0572,-.6444;-1.4597,-1.6583,1.0059;.302,-2.2933,-.9556;-4.1158,-1.2414,.7955;3.0088,3.1433,.0225;4.2515,1.9909,1.5018;1.3051,1.0049,.0841;2.9683,-2.7177,-.8227;-.9342,.2194,-.3483;.5238,-.0326,-.2534;-1.8721,-.6019,.269;1.0807,-1.2655,-.5415;-1.4126,1.3329,-1.05;2.4617,-1.5107,-.4759;-3.2483,-.3737,.2014;2.6235,.8205,.1759;3.243,-.4021,-.0852;-2.7727,1.5932,-1.1471;-3.6803,.7403,-.5247;3.3975,2.0237,.6438;-4.4082,-.9467,2.1827;-.7023,1.9937,-1.5309;-3.1297,2.45,-1.7038;2.3384,-3.4982,-.9352;3.9297,-2.9403,-.6121;-4.8649,.0426,2.2759;-3.4973,-.997,2.7854;-5.1118,-1.7112,2.5093;3.4922,3.8981,.4011; 0.4872583 0.1187855 0.1049136 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= 946 RedAO= T EigKep= 1.26D-06 NBF= 946 NBsUse= 941 1.00D-06 EigRej= 7.88D-07 NBFU= 941 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= 1040 1040 1040 1040 1040 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1955.84914824022 -1955.92726365495 -0.078115414728 -1955.92717524608 0.000088408871 -1955.92780246616 -0.000627220078 -1955.92789277523 -0.000090309073 -1955.92789757739 -0.000004802162 -1955.92789882190 -0.000001244504 -1955.92789886541 -0.000000043518 -1955.92789887015 -0.000000004740 -1955.92789887050 -0.000000000350 -1955.92789887058 -0.000000000080 -1955.92789887044 0.000000000143 -1955.92789887 12 1.949473895532e+03 -8.725909619153e+03 2.765280847319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603677932 LenY= 6602514770 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. PT37370.300S Thu Sep 8 00:39:22 2022 -101.57260 -101.56424 -24.71525 -24.70843 -19.18405 -19.15866 -19.13351 -14.34777 -14.33244 -10.32696 -10.28014 -10.27812 -10.26314 -10.25941 -10.25481 -10.25063 -10.24635 -10.24321 -10.21708 -10.20964 -10.19517 -10.19356 -9.48723 -9.47889 -7.25123 -7.24281 -7.24243 -7.24198 -7.23419 -7.23363 -1.25254 -1.24459 -1.12608 -1.07112 -1.03816 -0.98376 -0.95206 -0.90331 -0.88536 -0.85915 -0.81015 -0.79337 -0.77147 -0.75038 -0.69991 -0.69766 -0.66750 -0.64219 -0.62922 -0.61597 -0.58503 -0.57360 -0.55591 -0.55203 -0.52869 -0.52456 -0.51505 -0.50511 -0.50110 -0.49521 -0.49116 -0.48079 -0.46683 -0.46376 -0.45976 -0.45469 -0.44574 -0.43802 -0.43028 -0.42291 -0.41254 -0.40214 -0.39962 -0.38825 -0.37896 -0.36366 -0.35890 -0.35313 -0.34591 -0.33489 -0.32716 -0.31560 -0.29893 -0.28742 -0.28254 -0.26319 -0.25207 -0.24761 -0.06433 -0.05757 -0.02768 -0.01846 -0.01135 -0.00698 0.00050 0.01042 0.01218 0.01706 0.02387 0.02753 0.03570 0.03782 0.04093 0.04805 0.04992 0.05642 0.05969 0.06637 0.06930 0.07514 0.07816 0.08410 0.08498 0.09126 0.09267 0.09510 0.09627 0.09891 0.10646 0.11041 0.11648 0.11820 0.12145 0.12442 0.12527 0.13051 0.13432 0.13935 0.14153 0.14473 0.14537 0.15321 0.15498 0.15718 0.16000 0.16761 0.16986 0.17381 0.17641 0.17917 0.18319 0.18663 0.18907 0.19144 0.19333 0.19643 0.20032 0.20391 0.20781 0.21047 0.21321 0.21758 0.22202 0.22371 0.22794 0.23044 0.23088 0.23484 0.23729 0.24094 0.24152 0.24609 0.24731 0.25036 0.25319 0.25771 0.25955 0.26650 0.27098 0.27413 0.27531 0.27954 0.28198 0.28731 0.28870 0.29134 0.29357 0.29714 0.30150 0.30445 0.30686 0.30997 0.31624 0.32048 0.32164 0.32472 0.32732 0.33117 0.33718 0.33973 0.34492 0.34710 0.34863 0.35167 0.35738 0.36293 0.36577 0.36871 0.37237 0.37599 0.38010 0.38707 0.38942 0.39384 0.39575 0.39902 0.40356 0.40518 0.41127 0.41184 0.41569 0.42119 0.42731 0.43051 0.43312 0.43745 0.44616 0.44701 0.44823 0.45382 0.45888 0.46526 0.47236 0.47719 0.48070 0.48848 0.49176 0.49438 0.50431 0.50621 0.51024 0.51304 0.51797 0.53369 0.53579 0.53898 0.54375 0.54649 0.55409 0.55478 0.55916 0.56100 0.56624 0.57029 0.57611 0.58389 0.58474 0.58897 0.59144 0.59590 0.60238 0.60334 0.60729 0.61193 0.61744 0.62384 0.62914 0.63298 0.64330 0.64606 0.64930 0.65170 0.65333 0.66010 0.66420 0.66628 0.67504 0.67766 0.68048 0.68671 0.68834 0.69773 0.70210 0.70492 0.70717 0.71259 0.71679 0.72129 0.72866 0.73210 0.73564 0.73950 0.74140 0.74882 0.75901 0.76383 0.76933 0.77385 0.78057 0.79581 0.79786 0.80489 0.81322 0.82670 0.83028 0.83405 0.84411 0.84691 0.85021 0.85345 0.85865 0.87335 0.87706 0.88289 0.88604 0.89408 0.90060 0.91426 0.91537 0.92545 0.93158 0.93885 0.94644 0.94850 0.95159 0.95917 0.96985 0.97949 0.98111 0.98999 0.99571 1.00592 1.01386 1.02253 1.02550 1.03272 1.03951 1.04558 1.05517 1.06040 1.06457 1.07476 1.08347 1.08713 1.09283 1.09604 1.10357 1.10915 1.11085 1.11922 1.12460 1.12737 1.12944 1.13540 1.14145 1.14765 1.15013 1.15267 1.15654 1.16074 1.17333 1.17572 1.17948 1.18307 1.18998 1.19446 1.20245 1.20540 1.21438 1.22054 1.22276 1.22617 1.23552 1.24065 1.24729 1.25504 1.25975 1.26637 1.27159 1.27820 1.28542 1.28800 1.29630 1.29857 1.30394 1.30711 1.31553 1.31917 1.32339 1.32521 1.33262 1.33601 1.34258 1.34498 1.34872 1.35176 1.36541 1.36669 1.36915 1.37686 1.38662 1.38883 1.39219 1.39359 1.40978 1.41395 1.42059 1.42777 1.43157 1.43942 1.44042 1.45143 1.45520 1.46027 1.46243 1.47034 1.47593 1.47842 1.48506 1.48916 1.49164 1.49623 1.49872 1.50229 1.50969 1.51300 1.51809 1.52234 1.53178 1.53525 1.53831 1.55319 1.56316 1.57201 1.57762 1.58486 1.59118 1.59322 1.60688 1.61095 1.62147 1.63906 1.65078 1.65885 1.67180 1.68364 1.68988 1.69423 1.70261 1.71151 1.72548 1.73785 1.74050 1.75005 1.76255 1.76790 1.79014 1.79840 1.81413 1.82307 1.82712 1.83487 1.84635 1.85865 1.86019 1.87828 1.89755 1.89891 1.90340 1.91714 1.92761 1.94049 1.95982 1.96507 1.97334 1.97655 1.99301 1.99323 2.00459 2.02108 2.02910 2.03905 2.04381 2.04737 2.05453 2.06064 2.08003 2.08952 2.09991 2.10505 2.11174 2.11774 2.13017 2.13559 2.13800 2.14278 2.15403 2.16161 2.16964 2.18293 2.19054 2.20168 2.21430 2.22093 2.22957 2.23368 2.25140 2.26874 2.27159 2.28310 2.29972 2.30781 2.31628 2.32432 2.32814 2.33682 2.34974 2.36999 2.38421 2.39502 2.39581 2.39949 2.41891 2.42443 2.44100 2.44548 2.45837 2.47110 2.48371 2.50041 2.53886 2.54840 2.55898 2.58523 2.60637 2.62213 2.62640 2.64308 2.65226 2.66571 2.68136 2.69831 2.70493 2.72304 2.72403 2.72831 2.74646 2.76289 2.78639 2.79775 2.80430 2.81167 2.81727 2.83479 2.83876 2.84774 2.85126 2.86014 2.86882 2.87386 2.89047 2.89165 2.89440 2.90418 2.90682 2.91487 2.92065 2.93530 2.94299 2.94826 2.95548 2.95846 2.97486 2.97783 2.99643 2.99940 3.00641 3.01264 3.02255 3.03787 3.04755 3.06121 3.06957 3.09207 3.10476 3.10726 3.12049 3.12567 3.13387 3.13785 3.15260 3.15767 3.16212 3.17251 3.18638 3.19640 3.21531 3.22355 3.22488 3.23336 3.24615 3.25510 3.26036 3.27361 3.28296 3.29371 3.30948 3.31397 3.31542 3.31943 3.34442 3.35254 3.35564 3.37487 3.37742 3.38541 3.39500 3.39804 3.41355 3.41833 3.43408 3.44227 3.44943 3.45970 3.46947 3.47647 3.48244 3.49024 3.50147 3.51813 3.52792 3.53500 3.54075 3.56061 3.57040 3.57378 3.59179 3.60057 3.60972 3.61770 3.62657 3.63431 3.65850 3.66203 3.67595 3.68385 3.69483 3.70574 3.71541 3.73630 3.75373 3.75813 3.76738 3.79336 3.80112 3.81534 3.84074 3.84226 3.85812 3.86702 3.88284 3.91150 3.95891 3.97344 3.97745 4.00185 4.00727 4.02365 4.04367 4.05863 4.05919 4.07128 4.09703 4.11127 4.13333 4.13727 4.14590 4.16210 4.18146 4.19201 4.19605 4.21589 4.22184 4.23369 4.25636 4.26827 4.27322 4.27943 4.29102 4.29719 4.31270 4.33611 4.34054 4.35156 4.36752 4.37425 4.38597 4.39489 4.39967 4.41382 4.42857 4.44301 4.45379 4.46687 4.47000 4.48492 4.49717 4.51264 4.53028 4.53760 4.55239 4.56773 4.57425 4.61188 4.62121 4.63623 4.64810 4.68091 4.70758 4.73312 4.75795 4.76451 4.78789 4.79721 4.80181 4.80906 4.81961 4.83470 4.84986 4.86535 4.89753 4.93658 4.95297 4.97691 4.98562 5.00220 5.03475 5.05618 5.06976 5.08708 5.10056 5.10751 5.13363 5.14507 5.15562 5.16695 5.17145 5.20523 5.22271 5.23185 5.24848 5.26237 5.27034 5.28444 5.29243 5.30683 5.31848 5.36059 5.38896 5.39211 5.42060 5.43441 5.46144 5.48876 5.50978 5.52377 5.55383 5.56672 5.59487 5.60773 5.62097 5.66593 5.68060 5.70645 5.72796 5.73009 5.77266 5.80683 5.81583 5.83764 5.86630 5.87347 5.89195 5.99682 6.01525 6.03650 6.10146 6.16046 6.17011 6.32179 6.33313 6.35337 6.35753 6.38719 6.43928 6.49406 6.52514 6.53341 6.61748 6.62770 6.63350 6.65949 6.72109 6.74758 6.74814 6.75745 6.76189 6.76541 6.89737 6.90304 6.91102 6.92990 6.93877 6.94132 6.97104 7.04391 7.06742 7.10650 7.13306 7.14925 7.16284 7.18244 7.21768 7.24171 7.25628 7.26278 7.28410 7.29266 7.30451 7.31664 7.33460 7.34021 7.34427 7.36668 7.39082 7.41118 7.43095 7.44404 7.45265 7.46856 7.48781 7.51986 7.52793 7.53950 7.55522 7.57687 7.59942 7.60468 7.62592 7.63542 7.64308 7.67141 7.68844 7.71163 7.75338 7.76037 7.78073 7.78349 7.85012 7.87992 7.91262 7.94006 7.94782 7.95015 7.95631 7.98950 8.03003 8.04774 8.07399 8.13250 8.20296 8.21599 8.25464 8.30375 8.31717 8.32215 8.36735 8.41155 8.45369 8.47403 8.55629 8.68450 8.84049 8.96685 9.04244 9.35355 10.05604 10.08311 10.27874 10.40794 10.46966 10.51876 10.72384 10.73255 11.08285 11.19755 11.24088 11.53679 14.36314 14.38149 14.39145 14.45408 14.46038 14.48188 14.48842 14.63273 14.67249 14.72614 14.86379 14.88889 15.02830 15.08375 15.22191 19.34430 19.36138 19.37968 19.38312 19.40335 19.41149 19.51335 19.51718 19.75360 19.75551 24.09785 24.29251 24.39053 24.83645 24.93818 24.97506 25.03946 25.20307 25.34182 25.38278 25.40454 25.63199 25.76729 26.11965 26.15919 27.09926 27.15632 28.27252 28.48621 36.09516 36.33155 50.17592 50.24892 50.46249 67.02980 67.05991 216.06164 216.09643 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl F F O O O N N C C C C C C C C C C C C C H H H H H H H H -0.366081 -0.341032 -0.586381 -0.581185 -0.667175 -0.554497 -0.780670 -1.153103 -0.887434 0.805048 0.858972 -0.169159 -0.345954 -0.275670 0.344602 0.331276 -0.127667 1.752416 -0.570666 1.126919 0.768355 -0.228470 0.172736 0.165560 0.261884 0.247546 0.167153 0.167498 0.162739 0.302443 -0.00000 0.9297 -1.3240 -1.0847 1.9478 -146.7097 -118.3186 -136.9306 -13.6854 -17.1983 -3.3168 -12.7234 15.6677 -2.9443 -13.6854 -17.1983 -3.3168 -0.5807 -5.0690 15.3351 84.6774 -38.8674 1.7128 -46.3415 -11.8192 -10.1059 8.2540 -9866.6501 -1459.0560 -725.0479 -125.9968 -437.8248 73.5088 63.3333 -97.6603 -33.1734 -1649.5403 -1710.8748 -440.7117 -89.4295 -16.1240 1.2702 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-08T00:00:00.000 0 Single Point florpyrauxifen CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1955.9278989 RMSD=4.128e-09 Dipole=0.3847322,-0.5157839,-0.4161823 Quadrupole=-8.3865359,11.5174744,-3.1309385,-10.1733781,-13.0404015,-2.8526632 PG=C01 [X(C13H8Cl2F2N2O3)] 0 4.9392474521 -0.556290644 0.1650766971 0 -5.4282986274 1.0346239408 -0.8170278962 0 -1.5265737752 -1.6592145896 0.9579562274 0 0.3083739222 -2.2701312384 -0.9431476007 0 -4.1768178327 -1.2616216948 0.655793477 0 2.9358760143 3.1818660194 0.1576767381 0 4.1345466137 2.0312437954 1.6741402443 0 1.2479937576 1.030086775 0.148139886 0 2.9715447355 -2.6746954288 -0.7180497402 0 -0.9683616643 0.2297538922 -0.367289187 0 0.4873474375 -0.0115539695 -0.2221205996 0 -1.9209428803 -0.6021095596 0.212300417 0 1.0637353507 -1.2385610492 -0.4964965927 0 -1.430407933 1.34324746 -1.0797607183 0 2.4435176004 -1.4734579474 -0.3833467474 0 -3.295693838 -0.3841051667 0.0971437093 0 2.5637305388 0.855402836 0.2855974566 0 3.2016601881 -0.3609844835 0.0404172585 0 -2.7882351341 1.5935787694 -1.223684634 0 -3.7105055104 0.7304234964 -0.6381070283 0 3.3112364087 2.0620295696 0.786708735 0 -4.5203768612 -0.9765768919 2.0332947816 0 -0.7088413579 2.0120678352 -1.5318972673 0 -3.1321393094 2.4505452068 -1.7883129761 0 2.3521523396 -3.4593998315 -0.8567959341 0 3.9266321999 -2.8909921688 -0.4747612907 0 -4.9878281361 0.008592384 2.1152106355 0 -3.6309730655 -1.0230636407 2.667522973 0 -5.2290422763 -1.7482856463 2.3308754391 0 3.3996343076 3.9383518926 0.5570055259