Gaussian 16 GINC-DEPAZ14 PAULAPLA Optimization tetraconazole CONF464 octanol EM64L-G16RevC.01 13-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2636573/Gau-1494.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2636573/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF464/op #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 tetraconazole CONF464 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 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7345 1.7285 1.3583 1.3577 1.3512 1.3506 1.4352 1.3319 1.3342 1.4447 1.3354 1.3089 1.3112 1.3469 1.5314 1.5241 1.5102 1.0919 1.0888 1.0887 1.0911 1.0919 1.393 1.393 1.3875 1.3828 1.0817 1.5288 1.3827 1.081 1.3846 1.0809 1.0792 1.0913 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 118.6073 122.0018 109.8005 128.1289 102.6565 102.5244 111.6254 113.2865 107.2023 107.9197 107.5388 109.0995 111.8853 107.8401 107.7301 109.7994 112.3702 106.9918 108.0297 111.3652 109.1876 109.1825 110.9066 108.1839 122.6318 120.5379 116.7782 120.7708 116.9081 122.3181 122.3834 119.7724 117.8441 105.2909 112.1233 108.1317 112.2076 108.3649 110.4807 118.6971 120.4631 120.8393 118.813 120.1823 121.0044 110.1274 123.0197 126.8497 119.2219 119.7737 121.0041 107.9448 108.7985 109.5876 108.7983 109.6344 111.9851 114.8904 121.8158 123.2932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 152.231 32.3384 -87.0641 -63.4675 54.7913 175.8392 177.4733 0.2612 -94.7079 144.4446 29.2811 81.9569 -38.8906 -154.0541 -0.2745 -179.6638 -177.2687 3.3419 -0.172 179.5481 0.1549 179.5151 0.0148 -179.7006 -178.5878 -58.8841 60.0654 59.3421 179.0457 -62.0048 -61.0661 58.6376 177.5871 57.3795 178.6369 -62.2461 -177.511 -56.2536 62.8634 -59.9393 61.3181 -179.5649 -136.4884 46.224 99.3969 -77.8906 -17.1634 165.549 1.0906 -178.2606 178.4738 -0.8774 177.9886 -2.0623 0.5472 -179.5037 -178.859 0.8795 0.5159 -179.7456 0.1331 179.9449 -179.8169 -0.0051 -64.925 177.7092 56.3628 -178.572 64.0621 -57.2843 58.1219 -59.2439 179.4097 -179.9928 0.2119 0.2697 -179.5256 179.6795 -0.5263 -0.1307 179.6635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2303.5343398162 34 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= 588 RedAO= T EigKep= 1.14D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.83D-07 NBFU= 586 Berny optimization. local minimum Step number 43 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00324 0.00365 0.00396 0.00511 0.00734 0.00860 0.01608 0.01651 0.02033 0.02255 0.02265 0.02283 0.02302 0.02324 0.02348 0.02447 0.02617 0.02664 0.04574 0.04683 0.05055 0.05186 0.05420 0.05656 0.05888 0.05971 0.06262 0.06534 0.07677 0.08370 0.09394 0.09723 0.11353 0.12671 0.13167 0.15869 0.15895 0.16009 0.16026 0.16035 0.16377 0.17782 0.18155 0.18667 0.19619 0.21545 0.22251 0.22788 0.23302 0.23444 0.23981 0.24275 0.24405 0.24818 0.25002 0.25680 0.26303 0.27642 0.29057 0.29194 0.29532 0.30433 0.32301 0.32604 0.34223 0.34598 0.34707 0.34825 0.34911 0.35268 0.35458 0.35545 0.35831 0.35884 0.36084 0.36167 0.36601 0.39665 0.40592 0.44095 0.46371 0.46490 0.47647 0.48384 0.49289 0.49995 0.51196 0.52910 0.53833 0.54951 0.55245 0.57472 0.58903 0.62737 0.65807 -1.77538770e-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 R32 R33 R34 R35 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.34032 3.33055 2.60368 2.60620 2.57703 2.57906 2.76281 2.51937 2.56966 2.75423 2.54201 2.49795 2.50502 2.57257 2.91641 2.88502 2.86730 2.06044 2.05905 2.06064 2.06040 2.06134 2.64424 2.64805 2.63244 2.62493 2.04801 2.90894 2.62208 2.04363 2.62669 2.04543 2.03943 2.06102 2.03991 2.04888 2.12683 1.91140 2.24206 1.79364 1.79588 1.93093 1.95648 1.87671 1.92880 1.85899 1.90847 1.95480 1.87483 1.88157 1.91563 1.94004 1.89476 1.85487 1.89736 1.89629 1.93165 1.96356 1.91776 2.15098 2.09563 2.03619 2.11543 2.02996 2.13771 2.13730 2.08182 2.06394 1.82967 1.96404 1.88371 1.96325 1.88057 1.93684 2.06697 2.10462 2.11158 2.06878 2.10573 2.10865 1.92375 2.14313 2.21630 2.07597 2.08781 2.11940 1.88029 1.90467 1.91555 1.90185 1.91437 1.94586 2.00007 2.12687 2.15623 -3.04578 1.15770 -0.92889 -1.02431 1.03767 -3.13721 3.07324 0.00678 -1.49389 2.68459 0.64571 1.55723 -0.54747 -2.58636 -0.00774 3.13554 -3.06783 0.07545 -0.00380 3.13300 0.00501 -3.13836 -0.00063 -3.13734 -3.01325 -0.93240 1.16393 1.10837 -3.09397 -0.99764 -0.98973 1.09112 -3.09573 1.12759 -3.09848 -0.94562 -2.97820 -0.92109 1.23177 -0.90692 1.15019 -2.98014 -1.92835 1.18243 2.19207 -0.98033 0.15116 -3.02124 -0.00832 3.11873 -3.12008 0.00697 -3.12112 0.00272 -0.00836 3.11548 3.12549 -0.01051 -0.00223 -3.13823 0.00493 3.13888 -3.11907 0.01487 -1.13850 3.09577 0.98031 -3.10566 1.12861 -0.98685 1.02106 -1.02785 3.13988 -3.13925 -0.00157 -0.00326 3.13442 3.13791 0.00026 0.00398 -3.13368 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00001 -0.00002 -0.00002 -0.00007 -0.00009 -0.00007 0.00002 0.00000 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00004 -0.00002 -0.00004 0.00001 0.00001 0.00004 0.00001 0.00001 0.00004 0.00002 0.00002 0.00005 0.00008 0.00008 0.00010 0.00011 0.00010 0.00011 0.00004 0.00007 0.00003 0.00006 -0.00004 -0.00004 -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00009 -0.00009 -0.00009 -0.00007 -0.00008 -0.00007 -0.00009 -0.00009 -0.00009 -0.00001 -0.00001 -0.00000 0.00000 0.00004 0.00003 0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00008 -0.00010 -0.00010 -0.00004 -0.00006 -0.00005 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00001 0.00004 0.00001 0.00002 0.00004 0.00011 0.00011 0.00012 0.00013 0.00013 0.00013 0.00001 0.00004 0.00001 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 0.00001 -0.00002 -0.00000 -0.00009 -0.00008 -0.00008 -0.00007 -0.00006 -0.00007 -0.00009 -0.00008 -0.00008 -0.00001 -0.00000 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 3.34031 3.33055 2.60369 2.60620 2.57703 2.57906 2.76282 2.51937 2.56966 2.75423 2.54200 2.49795 2.50501 2.57257 2.91641 2.88501 2.86730 2.06044 2.05904 2.06064 2.06040 2.06134 2.64425 2.64805 2.63244 2.62493 2.04801 2.90893 2.62208 2.04363 2.62669 2.04543 2.03943 2.06102 2.03992 2.04886 2.12683 1.91141 2.24206 1.79364 1.79589 1.93092 1.95649 1.87672 1.92881 1.85898 1.90848 1.95482 1.87483 1.88156 1.91563 1.94003 1.89476 1.85486 1.89736 1.89627 1.93167 1.96355 1.91777 2.15098 2.09563 2.03619 2.11544 2.02995 2.13771 2.13730 2.08183 2.06392 1.82965 1.96404 1.88372 1.96326 1.88059 1.93683 2.06697 2.10462 2.11158 2.06879 2.10572 2.10865 1.92375 2.14313 2.21630 2.07598 2.08781 2.11939 1.88028 1.90468 1.91554 1.90185 1.91438 1.94587 2.00007 2.12687 2.15623 -3.04586 1.15760 -0.92899 -1.02435 1.03761 -3.13725 3.07324 0.00678 -1.49389 2.68458 0.64570 1.55722 -0.54749 -2.58637 -0.00773 3.13555 -3.06782 0.07547 -0.00382 3.13299 0.00499 -3.13838 -0.00061 -3.13733 -3.01325 -0.93240 1.16393 1.10836 -3.09397 -0.99764 -0.98975 1.09110 -3.09575 1.12760 -3.09847 -0.94558 -2.97819 -0.92108 1.23181 -0.90691 1.15020 -2.98010 -1.92825 1.18254 2.19219 -0.98020 0.15129 -3.02111 -0.00831 3.11877 -3.12007 0.00701 -3.12114 0.00270 -0.00837 3.11547 3.12550 -0.01052 -0.00225 -3.13827 0.00492 3.13889 -3.11909 0.01487 -1.13859 3.09569 0.98023 -3.10574 1.12855 -0.98692 1.02098 -1.02793 3.13980 -3.13926 -0.00157 -0.00326 3.13443 3.13794 0.00028 0.00399 -3.13368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000329 0.000090 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.552373e-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 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7676 1.7625 1.3778 1.3791 1.3637 1.3648 1.462 1.3332 1.3598 1.4575 1.3452 1.3219 1.3256 1.3613 1.5433 1.5267 1.5173 1.0903 1.0896 1.0904 1.0903 1.0908 1.3993 1.4013 1.393 1.3891 1.0838 1.5393 1.3875 1.0814 1.39 1.0824 1.0792 1.0906 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.3923 121.8585 109.5153 128.4608 102.7678 102.8964 110.6341 112.0983 107.5274 110.5123 106.5124 109.3473 112.0019 107.4201 107.8058 109.7575 111.1561 108.5616 106.2762 108.7107 108.6495 110.6752 112.5036 109.8797 123.242 120.0707 116.6653 121.2052 116.3084 122.4815 122.458 119.2793 118.2551 104.8324 112.5314 107.9286 112.4859 107.7488 110.9726 118.4285 120.5859 120.9848 118.5326 120.6492 120.8167 110.223 122.7923 126.9846 118.9446 119.6226 121.4325 107.7329 109.1295 109.7527 108.9679 109.6855 111.4898 114.5957 121.8608 123.5428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -174.5105 66.3314 -53.2214 -58.6887 59.4541 -179.7487 176.0839 0.3883 -85.5936 153.8159 36.9962 89.223 -31.3675 -148.1872 -0.4435 179.6535 -175.7738 4.3232 -0.2179 179.5075 0.2871 -179.8149 -0.0362 -179.7563 -172.6465 -53.4228 66.6885 63.5047 -177.2716 -57.1604 -56.7073 62.5164 -177.3723 64.6063 -177.53 -54.1801 -170.6381 -52.7745 70.5754 -51.9628 65.9008 -170.7493 -110.4864 67.7483 125.5966 -56.1687 8.6609 -173.1044 -0.477 178.69 -178.7674 0.3996 -178.8268 0.1557 -0.4789 178.5036 179.0777 -0.6023 -0.1275 -179.8075 0.2826 179.8447 -178.7098 0.8522 -65.2315 177.3744 56.1677 -177.9413 64.6646 -56.5421 58.5026 -58.8915 179.9019 -179.8657 -0.0898 -0.1871 179.5889 179.7892 0.0148 0.2279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0395374209 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 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342304 0.000000 4.881231 8.838059 0.000000 6.108472 8.910143 2.158950 0.000000 6.338812 10.562291 2.756856 3.509073 0.000000 7.344553 10.632958 3.506521 2.752197 2.185041 0.000000 4.697900 8.044567 2.231970 2.232598 2.722748 2.732238 0.000000 4.516132 6.728526 6.051463 6.279137 5.849399 6.104086 4.188727 0.000000 5.058598 6.133279 7.151669 7.214042 7.134313 7.214431 5.268035 1.334196 0.000000 5.275537 7.510936 7.690328 8.259575 7.237569 7.863378 6.074756 2.169621 2.238624 0.000000 3.102567 6.034497 3.939981 4.253866 4.701236 4.982523 2.395133 2.466134 3.313003 4.325828 0.000000 4.390023 6.794076 4.882185 4.873136 4.849270 4.856088 2.865161 1.444678 2.431069 3.574403 1.531450 0.000000 3.835722 6.632872 2.856307 2.784542 4.098240 4.056620 1.435162 3.811525 4.653393 5.781509 1.524124 2.527589 0.000000 2.724208 4.524941 4.948344 5.182401 6.141300 6.344894 3.710066 2.989576 3.267882 4.586564 1.510164 2.540574 2.453554 0.000000 1.734491 3.974589 5.343088 5.965577 6.820384 7.333610 4.610026 3.907085 4.112924 5.013609 2.547540 3.737261 3.389598 1.393039 0.000000 3.991230 3.977306 5.908647 5.677642 7.069099 6.886754 4.465899 3.417380 3.239508 5.075472 2.521711 3.009094 3.167365 1.393049 2.372708 0.000000 5.394017 8.893081 1.358293 1.357722 2.343984 2.343524 1.331940 5.507476 6.596255 7.330649 3.597497 4.197038 2.379972 4.777166 5.508261 5.536225 0.000000 2.666805 2.689492 6.533114 7.032451 8.176821 8.595010 5.882742 4.912142 4.786833 5.802213 3.830272 4.886885 4.567929 2.435640 1.387490 2.763416 6.732123 0.000000 4.495695 2.698438 7.003549 6.778837 8.383006 8.205059 5.762843 4.526213 4.051065 5.858793 3.808832 4.344130 4.396876 2.432328 2.762348 1.382824 6.748747 2.408591 0.000000 4.666602 7.510968 6.447480 7.018843 5.942007 6.580970 4.811237 1.335350 2.184096 1.311156 3.281892 2.500499 4.653883 3.892694 4.493398 4.560978 6.050816 5.525530 5.581878 0.000000 3.957269 1.728504 7.264862 7.379244 8.860717 8.965896 6.356402 5.154895 4.744157 6.172785 4.306023 5.114556 4.963919 2.796451 2.383195 2.382164 7.262122 1.382748 1.384561 5.987204 0.000000 6.577512 10.321218 2.339798 2.342778 1.351193 1.350612 2.352924 6.161434 7.348903 7.838378 4.696190 4.936825 3.709586 6.042794 6.823127 6.801710 1.528801 8.108862 8.084269 6.527686 8.656096 0.000000 5.442481 6.662457 8.000131 8.293531 7.811057 8.131884 6.231925 2.063649 1.308927 1.346895 4.262427 3.457462 5.707734 4.203518 4.749684 4.335861 7.546534 5.335220 4.967926 2.073448 5.419981 8.208361 0.000000 2.547798 6.491833 3.739990 4.588657 4.388115 5.150128 2.607831 2.694057 3.716108 4.141327 1.091891 2.127591 2.125602 2.133522 2.642910 3.396131 3.674660 4.024074 4.558493 3.054672 4.791630 4.651541 4.390270 0.000000 4.948865 7.847675 4.579643 4.606944 4.005250 4.053917 2.512818 2.058247 3.230969 3.916733 2.158809 1.088805 2.760069 3.471556 4.588758 4.040985 3.777356 5.829593 5.399171 2.693891 6.150629 4.213248 4.079717 2.442890 0.000000 5.149229 6.718204 5.388686 4.938098 5.426137 4.989617 3.254629 2.056767 2.544677 4.189333 2.190818 1.088692 2.808009 2.844741 4.195316 2.797820 4.531721 5.170340 4.097332 3.301719 5.112834 5.290021 3.765348 3.057275 1.750303 0.000000 3.405495 6.401979 2.516854 2.832122 4.451823 4.644574 2.095499 4.604001 5.392564 6.423510 2.146219 3.465551 1.091091 2.644094 3.165867 3.484054 2.548510 4.261354 4.499782 5.345531 4.811638 4.033998 6.378898 2.451030 3.748243 3.807726 0.000000 4.635804 6.499358 3.574885 2.798247 4.769743 4.220818 2.069332 4.144151 4.773035 6.247287 2.168655 2.802882 1.091944 2.724900 3.835069 2.931183 2.867216 4.811345 4.109172 5.193254 4.907483 4.148518 5.963297 3.046093 3.143274 2.643944 1.768169 0.000000 4.867323 4.814872 6.025964 5.465441 6.921074 6.445854 4.311626 3.332635 3.141270 5.195453 2.721943 2.749438 3.178743 2.146429 3.362413 1.081704 5.415513 3.844846 2.116499 4.620633 3.352164 6.567164 4.389634 3.749794 3.712498 2.166170 3.753979 2.675928 0.000000 2.789206 2.840684 7.055725 7.763099 8.804306 9.395773 6.665605 5.756472 5.650715 6.395589 4.694873 5.814402 5.404665 3.410587 2.148171 3.844430 7.425044 1.081036 3.390567 6.202180 2.147835 8.799501 6.033907 4.703733 6.708325 6.185691 4.961482 5.741021 4.925877 0.000000 5.576564 2.857891 7.817572 7.350121 9.141754 8.751868 6.475384 5.160146 4.508843 6.484292 4.662374 4.986657 5.145107 3.405433 3.843230 2.140932 7.451144 3.391288 1.080933 6.289003 2.151105 8.758112 5.444472 5.502450 6.030938 4.531969 5.322854 4.669171 2.431596 4.288758 0.000000 4.692405 8.236829 5.980206 6.766287 5.211822 6.123094 4.535066 2.125693 3.210789 2.140360 3.442103 2.825567 4.648337 4.337354 4.865778 5.209428 5.659091 6.031750 6.315846 1.079237 6.656673 5.968798 3.132133 2.950197 2.653592 3.775890 5.295019 5.341580 5.285341 6.641612 7.094004 0.000000 7.280899 11.070587 2.610179 2.620837 2.001351 2.001419 3.298855 7.232197 8.415714 8.890240 5.647985 5.997355 4.547573 6.924954 7.618950 7.687836 2.185729 8.868568 8.922029 7.579268 9.444534 1.091322 9.278186 5.570742 5.301221 6.328700 4.690300 4.943727 7.481656 9.504591 9.592460 6.983927 0.000000 6.155509 6.661859 9.014442 9.260405 8.887967 9.157465 7.248466 3.103411 2.089586 2.138589 5.202151 4.444618 6.639255 4.929579 5.363954 4.871274 8.567576 5.713601 5.251248 3.115124 5.648756 9.263562 1.078916 5.372360 5.114338 4.617379 7.275294 6.819231 4.944641 6.349160 5.590801 4.145075 10.334034 0.000000 C13H11Cl2F4N3O 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 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2928438 0.1221066 0.1023563 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 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.395326 0.000000 6.386719 9.097710 0.000000 7.052445 9.247113 2.184782 0.000000 6.687781 10.676791 2.788034 3.543972 0.000000 7.333552 10.802855 3.543824 2.777847 2.203646 0.000000 4.991317 8.177213 2.254664 2.255185 2.757201 2.758171 0.000000 3.850654 6.752742 6.357609 5.779845 6.249444 5.659257 4.170876 0.000000 4.064930 5.973439 7.383356 6.768523 7.541791 6.938419 5.294272 1.359805 0.000000 4.316232 7.642624 8.183455 7.793724 7.581030 7.160853 5.996399 2.190773 2.257991 0.000000 3.156212 6.084448 4.223000 4.153194 4.896004 4.836057 2.391526 2.488247 3.272404 4.384639 0.000000 4.112408 6.789295 5.053304 4.355133 5.278528 4.610780 2.910154 1.457478 2.462820 3.608990 1.543298 0.000000 4.300486 6.774056 2.829795 2.836389 4.131820 4.134597 1.462015 3.820986 4.660395 5.809442 1.526686 2.524507 0.000000 2.765025 4.567751 5.196452 5.235334 6.273965 6.305751 3.743854 3.030468 3.184317 4.704637 1.517310 2.538867 2.501282 0.000000 1.767620 4.011174 6.114004 6.471856 7.021477 7.337827 4.765296 3.596964 3.522026 4.686022 2.566686 3.576803 3.648400 1.399269 0.000000 4.038112 4.016144 5.640374 5.370110 7.119219 6.902777 4.421653 3.784971 3.641721 5.581764 2.529143 3.168942 3.028393 1.401288 2.383583 0.000000 6.208312 9.115305 1.377809 1.379144 2.367513 2.365993 1.333193 5.425539 6.536948 7.272914 3.642634 4.101202 2.389230 4.871221 5.931144 5.348407 0.000000 2.692143 2.720032 7.216999 7.573641 8.349434 8.661357 6.042700 4.659830 4.227400 5.535507 3.853326 4.751900 4.805525 2.447865 1.393026 2.777314 7.140783 0.000000 4.541945 2.731314 6.809561 6.636710 8.429025 8.285887 5.767015 4.806623 4.328169 6.322457 3.824427 4.444866 4.341682 2.445882 2.775854 1.389054 6.652418 2.422584 0.000000 4.010481 7.681574 6.936647 6.525446 6.302307 5.848808 4.725582 1.345172 2.209222 1.325598 3.371398 2.524398 4.682553 4.046225 4.315779 5.001959 5.979999 5.409653 5.978109 0.000000 3.989324 1.762453 7.502418 7.623125 8.958334 9.058412 6.443633 5.158862 4.570795 6.284894 4.322049 5.084191 5.063555 2.805313 2.388754 2.388728 7.431051 1.387545 1.389985 6.134690 0.000000 7.078646 10.507914 2.360871 2.359233 1.363706 1.364777 2.369824 6.104606 7.353233 7.704426 4.731696 4.940572 3.744318 6.113272 7.086731 6.727194 1.539344 8.378297 8.067268 6.382461 8.790454 0.000000 4.299535 6.603607 8.356221 7.852451 8.190138 7.675104 6.213494 2.095439 1.321859 1.361344 4.262536 3.498724 5.727296 4.206893 4.199343 4.823347 7.495741 4.814771 5.375633 2.101429 5.356244 8.157579 0.000000 2.573316 6.547404 4.314672 4.625228 4.527608 4.829325 2.510074 2.685124 3.612994 4.162732 1.090339 2.141063 2.113255 2.141784 2.654538 3.415541 3.809305 4.044566 4.585025 3.140028 4.812939 4.669518 4.322824 0.000000 4.765785 7.851992 4.740737 3.908971 4.534670 3.652181 2.513718 2.064540 3.290415 3.935781 2.169303 1.089600 2.710611 3.474255 4.489717 4.138237 3.601960 5.742468 5.464212 2.680763 6.129786 4.165582 4.134339 2.483158 0.000000 4.873441 6.618669 5.380077 4.337992 5.941540 5.009393 3.421319 2.070098 2.605732 4.220463 2.187596 1.090445 2.837330 2.783585 3.985138 2.896830 4.423159 4.960659 4.119752 3.309107 4.993581 5.381632 3.823759 3.059228 1.769952 0.000000 4.205963 6.566283 2.593888 3.303386 4.324065 4.784495 2.085423 4.640546 5.382374 6.501717 2.166788 3.478499 1.090315 2.697406 3.590345 3.228954 2.714320 4.636937 4.354445 5.442168 4.932783 4.108509 6.404174 2.489538 3.734677 3.814675 0.000000 5.134436 6.785256 3.127894 2.494130 4.743435 4.344677 2.085022 4.154521 4.849119 6.288943 2.189845 2.754683 1.090812 2.865739 4.184650 2.879323 2.623203 5.174945 4.168320 5.194211 5.145472 4.059962 6.045031 3.044472 2.979709 2.634174 1.785361 0.000000 4.911827 4.859356 5.327918 4.701692 6.912859 6.435185 4.161692 3.953593 3.947288 5.959209 2.716609 3.062867 2.841278 2.150258 3.372011 1.083762 4.930171 3.860797 2.128220 5.250975 3.364235 6.325491 5.234246 3.762182 3.899839 2.500812 3.236051 2.319035 0.000000 2.803970 2.864097 8.009334 8.521963 9.013867 9.475788 6.874757 5.357090 4.876177 5.875455 4.720442 5.620184 5.715963 3.423367 2.154792 3.858733 7.991154 1.081444 3.404361 5.916554 2.154021 9.167360 5.219582 4.724549 6.577364 5.920562 5.475976 6.176105 4.942184 0.000000 5.624156 2.879392 7.352448 7.003201 9.148141 8.863667 6.444429 5.584994 5.032278 7.149077 4.681652 5.158122 5.017620 3.423273 3.858228 2.152663 7.208091 3.403746 1.082393 6.821138 2.155258 8.661878 6.115901 5.534636 6.145538 4.639833 5.050840 4.635074 2.454039 4.299969 0.000000 4.333493 8.502570 6.581300 6.267727 5.559699 5.189284 4.410118 2.132304 3.236427 2.154819 3.585492 2.846868 4.689742 4.557193 4.875646 5.615616 5.591701 6.091832 6.705736 1.079221 6.891540 5.762521 3.159831 3.148150 2.609229 3.765350 5.440355 5.304206 5.798563 6.585079 7.572911 0.000000 8.071107 11.299461 2.617410 2.617576 2.013581 2.013687 3.308110 7.140938 8.366143 8.778839 5.697233 5.926754 4.565102 7.016771 8.021188 7.523635 2.188413 9.272372 8.834127 7.454808 9.614696 1.090644 9.209018 5.691883 5.163868 6.268437 4.822313 4.740235 7.047870 10.077383 9.356374 6.834433 0.000000 4.871140 6.516107 9.341833 8.834664 9.256686 8.743919 7.234973 3.136354 2.102141 2.154657 5.179887 4.486635 6.652509 4.892414 4.713905 5.363685 8.517591 5.050967 5.671807 3.143782 5.513162 9.222739 1.079476 5.270074 5.178065 4.686278 7.277718 6.922499 5.838395 5.323176 6.337213 4.173710 10.270104 0.000000 C13H11Cl2F4N3O 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 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3033355 0.1177743 0.0992307 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= 597 597 597 597 597 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2281.6283882101 34 34 34 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 -0.0390414988 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2283.4628974782 34 34 34 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 -0.0393727599 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2284.7077336521 34 34 34 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 -0.0394340646 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2285.5528777083 34 34 34 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 -0.0395395983 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2286.6883856905 34 34 34 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 -0.0396970504 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2289.1166942752 34 34 34 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 -0.0399795136 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2287.6486851600 34 34 34 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 -0.0397886551 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2292.5821553566 34 34 34 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 -0.0403637284 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2286.6303468739 34 34 34 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 -0.0397083509 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2287.5979446833 34 34 34 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 -0.0397698836 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2288.7683496966 34 34 34 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 -0.0399359399 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2287.5114178103 34 34 34 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 -0.0398287732 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2288.1389923090 34 34 34 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 -0.0399379334 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2285.9293410867 34 34 34 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 -0.0396894985 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2288.9796462815 34 34 34 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 -0.0402653794 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2288.0657872056 34 34 34 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 -0.0399966289 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2287.0519272697 34 34 34 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 -0.0399087643 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2289.8099116644 34 34 34 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 -0.0401448538 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2287.8930831031 34 34 34 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 -0.0400004785 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2288.7562743769 34 34 34 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 -0.0400634555 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2290.8904640512 34 34 34 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 -0.0402264357 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2289.6222485184 34 34 34 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 -0.0401356536 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2289.8975751557 34 34 34 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 -0.0402512321 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2290.2628588794 34 34 34 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 -0.0402113071 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2290.3478350182 34 34 34 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 -0.0401987930 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2288.7761254785 34 34 34 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 -0.0400387330 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2297.6578640277 34 34 34 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 -0.0409427304 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2292.1640375504 34 34 34 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 -0.0404200213 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2290.9753017402 34 34 34 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 -0.0402710321 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2290.6876848599 34 34 34 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 -0.0402350191 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2289.9316512795 34 34 34 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 -0.0401694687 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2290.1642635276 34 34 34 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 -0.0401875302 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2289.8796212681 34 34 34 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 -0.0401587914 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2290.0758813262 34 34 34 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 -0.0401786909 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2290.2836234156 34 34 34 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 -0.0401979211 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2290.2465746309 34 34 34 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 -0.0401942775 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2290.2567764375 34 34 34 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 -0.0401948811 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2290.2549964739 34 34 34 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 -0.0401959624 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2290.3660583159 34 34 34 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 -0.0402069444 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2290.2174455531 34 34 34 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 -0.0401918688 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2290.2254283872 34 34 34 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 -0.0401947456 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2290.2302220192 34 34 34 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 -0.0401952892 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 588 RedAO= T EigKep= 1.11D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.91D-07 NBFU= 586 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= 599 599 599 599 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24518670006 -2061.40645481645 -0.161268116386 -2061.65675303397 -0.250298217528 -2061.66853867933 -0.011785645359 -2061.67597616345 -0.007437484118 -2061.67635543654 -0.000379273087 -2061.67639846854 -0.000043031999 -2061.67640133194 -0.000002863406 -2061.67640160870 -0.000000276757 -2061.67640165885 -0.000000050153 -2061.67640166054 -0.000000001691 -2061.67640166100 -0.000000000455 -2061.67640166094 0.000000000059 -2061.67640166114 -0.000000000199 -2061.67640166100 0.000000000137 -2061.67640166 15 2.056103134136e+03 -9.473357464183e+03 3.052086437630e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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. 1.26346513e+00 -1.21444490e+00 -8.30930435e-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 31 32 33 34 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004522332 -0.004974157 -0.013786944 -0.012334500 0.008823052 -0.000671190 -0.000352725 0.003468179 -0.014223420 0.003653025 0.012076718 0.006879816 -0.001540735 -0.009880198 -0.005693534 0.001599011 -0.002755174 0.011276821 0.002758487 -0.009992714 0.002202082 0.012015092 0.001171405 -0.001894973 -0.008331895 0.011144148 0.012109429 -0.007648032 -0.012157880 -0.006083887 0.000552613 -0.000917546 -0.002337147 0.007956350 0.001858253 0.003960255 -0.008946299 0.007703138 0.000356678 0.001237931 -0.000824024 0.001114841 -0.002826514 0.002417034 0.005233371 0.001332207 0.000907433 0.004905569 -0.002514718 -0.004606453 0.003221065 -0.002332582 0.000978103 -0.004494430 -0.000860847 0.001383211 0.004865117 0.013503358 -0.004192217 -0.008294569 0.006079866 -0.004432430 0.000328950 0.005380593 0.005288953 -0.003527323 -0.016796086 -0.003889831 0.003654121 0.000836583 0.000030812 0.001117404 0.000839238 -0.000099140 -0.001101871 -0.000408891 0.000522151 0.000352913 0.002781110 -0.000658434 -0.001132190 0.001574485 -0.000602257 0.001452162 0.000430609 -0.000349465 0.000152153 -0.000343149 0.000029887 -0.000462187 -0.000997626 0.000683623 0.000588734 0.000369034 0.000621610 -0.000028396 -0.000542516 0.001184658 -0.000367014 -0.000644808 0.000039551 0.000327594 0.016796086 0.005532382 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.68175916483 -2061.68176013135 -0.000000966522 -2061.68176013642 -0.000000005066 -2061.68176014160 -0.000000005180 -2061.68176014246 -0.000000000857 -2061.68176014250 -0.000000000045 -2061.68176014243 0.000000000069 -2061.68176014244 -0.000000000009 -2061.68176014 8 2.055413952404e+03 -9.446417334163e+03 3.039134345813e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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) PT345142.500S Mon Sep 13 16:30:14 2021 1.39346779e+00 -1.65389883e+00 -8.78361872e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6817601 6.207E-9 5.024E-6 2.7424595,-7.1360083,4.3935489,-2.9546227,2.3188342,2.0174263 C01 [X(C13H11Cl2F4N3O1)] 1.6881221 1.3973845 0.8038743 -0.000001317 -0.000007739 0.000000942 -0.000002699 -0.000006938 -0.000011284 -0.000001627 0.000005593 -0.000000706 -0.000003793 0.000009236 -0.000008518 0.000004328 -0.000000033 0.000008721 0.000002195 0.000005261 0.000006172 -0.000001704 -0.000002932 0.000000877 -0.000000192 -0.000002453 0.000005687 0.000002886 -0.000003211 0.000002682 0.000004443 0.000004438 0.000008569 -0.000000649 0.000000145 0.000001931 0.000000196 0.000004490 -0.000000316 -0.000003410 0.000000845 -0.000006362 0.000004334 0.000001035 0.000005787 -0.000005292 -0.000010209 -0.000006476 -0.000000317 -0.000002699 -0.000008031 0.000006070 0.000004362 0.000006802 -0.000000950 -0.000007702 -0.000006503 -0.000004691 -0.000001617 -0.000008943 0.000004527 -0.000001354 0.000011597 -0.000003671 -0.000003000 -0.000007596 -0.000005819 0.000007534 -0.000001286 0.000003584 -0.000001905 0.000007490 0.000003259 -0.000001673 0.000002501 0.000000901 0.000003274 0.000004104 0.000000151 0.000005412 0.000000523 -0.000000207 0.000000509 -0.000004115 0.000000673 0.000002408 -0.000002015 -0.000005436 0.000005748 -0.000005492 0.000000161 -0.000009756 -0.000005612 -0.000003364 0.000000923 -0.000010252 0.000004504 -0.000001090 0.000010985 0.000000314 0.000005131 0.000000471 0.000002613 -0.000002033 0.000007666 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ14 PAULAPLA Optimization tetraconazole CONF464 octanol EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF464 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 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF464/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 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7676 1.7625 1.3778 1.3791 1.3637 1.3648 1.462 1.3332 1.3598 1.4575 1.3452 1.3219 1.3256 1.3613 1.5433 1.5267 1.5173 1.0903 1.0896 1.0904 1.0903 1.0908 1.3993 1.4013 1.393 1.3891 1.0838 1.5393 1.3875 1.0814 1.39 1.0824 1.0792 1.0906 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.3923 121.8585 109.5153 128.4608 102.7678 102.8964 110.6341 112.0983 107.5274 110.5123 106.5124 109.3473 112.0019 107.4201 107.8058 109.7575 111.1561 108.5616 106.2762 108.7107 108.6495 110.6752 112.5036 109.8797 123.242 120.0707 116.6653 121.2052 116.3084 122.4815 122.458 119.2793 118.2551 104.8324 112.5314 107.9286 112.4859 107.7488 110.9726 118.4285 120.5859 120.9848 118.5326 120.6492 120.8167 110.223 122.7923 126.9846 118.9446 119.6226 121.4325 107.7329 109.1295 109.7527 108.9679 109.6855 111.4898 114.5957 121.8608 123.5428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -174.5105 66.3314 -53.2214 -58.6887 59.4541 -179.7487 176.0839 0.3883 -85.5936 153.8159 36.9962 89.223 -31.3675 -148.1872 -0.4435 179.6535 -175.7738 4.3232 -0.2179 179.5075 0.2871 -179.8149 -0.0362 -179.7563 -172.6465 -53.4228 66.6885 63.5047 -177.2716 -57.1604 -56.7073 62.5164 -177.3723 64.6063 -177.53 -54.1801 -170.6381 -52.7745 70.5754 -51.9628 65.9008 -170.7493 -110.4864 67.7483 125.5966 -56.1687 8.6609 -173.1044 -0.477 178.69 -178.7674 0.3996 -178.8268 0.1557 -0.4789 178.5036 179.0777 -0.6023 -0.1275 -179.8075 0.2826 179.8447 -178.7098 0.8522 -65.2315 177.3744 56.1677 -177.9413 64.6646 -56.5421 58.5026 -58.8915 179.9019 -179.8657 -0.0898 -0.1871 179.5889 179.7892 0.0148 0.2279 -179.5465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00193 0.00234 0.00281 0.00388 0.00433 0.00514 0.00796 0.00913 0.01293 0.01657 0.01721 0.02111 0.02186 0.02356 0.02481 0.02709 0.02906 0.03077 0.03642 0.04276 0.04495 0.04756 0.04853 0.04982 0.05548 0.05842 0.05845 0.06653 0.07074 0.07325 0.08429 0.09192 0.10221 0.10422 0.10878 0.11436 0.11664 0.11978 0.12563 0.12765 0.13401 0.15084 0.15108 0.15427 0.16559 0.16906 0.18108 0.18230 0.18714 0.19626 0.19794 0.20901 0.21025 0.21662 0.22512 0.23111 0.23260 0.24148 0.24708 0.24932 0.25332 0.25435 0.26298 0.27338 0.28285 0.29218 0.30725 0.32521 0.33095 0.33359 0.33592 0.33695 0.33876 0.34300 0.34445 0.34890 0.34999 0.35537 0.36178 0.36452 0.36866 0.36943 0.37115 0.37422 0.37526 0.40279 0.42603 0.43174 0.44359 0.44397 0.46583 0.48899 0.49708 0.50661 0.52392 0.55433 Angle between quadratic step and forces= 73.99 degrees. 1 2 0.00016092 0.00000001 0.00000001 0.00000000 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 R32 R33 R34 R35 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.34032 3.33055 2.60368 2.60620 2.57703 2.57906 2.76281 2.51937 2.56966 2.75423 2.54201 2.49795 2.50502 2.57257 2.91641 2.88502 2.86730 2.06044 2.05905 2.06064 2.06040 2.06134 2.64424 2.64805 2.63244 2.62493 2.04801 2.90894 2.62208 2.04363 2.62669 2.04543 2.03943 2.06102 2.03991 2.04888 2.12683 1.91140 2.24206 1.79364 1.79588 1.93093 1.95648 1.87671 1.92880 1.85899 1.90847 1.95480 1.87483 1.88157 1.91563 1.94004 1.89476 1.85487 1.89736 1.89629 1.93165 1.96356 1.91776 2.15098 2.09563 2.03619 2.11543 2.02996 2.13771 2.13730 2.08182 2.06394 1.82967 1.96404 1.88371 1.96325 1.88057 1.93684 2.06697 2.10462 2.11158 2.06878 2.10573 2.10865 1.92375 2.14313 2.21630 2.07597 2.08781 2.11940 1.88029 1.90467 1.91555 1.90185 1.91437 1.94586 2.00007 2.12687 2.15623 -3.04578 1.15770 -0.92889 -1.02431 1.03767 -3.13721 3.07324 0.00678 -1.49389 2.68459 0.64571 1.55723 -0.54747 -2.58636 -0.00774 3.13554 -3.06783 0.07545 -0.00380 3.13300 0.00501 -3.13836 -0.00063 -3.13734 -3.01325 -0.93240 1.16393 1.10837 -3.09397 -0.99764 -0.98973 1.09112 -3.09573 1.12759 -3.09848 -0.94562 -2.97820 -0.92109 1.23177 -0.90692 1.15019 -2.98014 -1.92835 1.18243 2.19207 -0.98033 0.15116 -3.02124 -0.00832 3.11873 -3.12008 0.00697 -3.12112 0.00272 -0.00836 3.11548 3.12549 -0.01051 -0.00223 -3.13823 0.00493 3.13888 -3.11907 0.01487 -1.13850 3.09577 0.98031 -3.10566 1.12861 -0.98685 1.02106 -1.02785 3.13988 -3.13925 -0.00157 -0.00326 3.13442 3.13791 0.00026 0.00398 -3.13368 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 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0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00012 -0.00016 -0.00014 -0.00009 -0.00011 -0.00009 -0.00003 -0.00001 0.00006 0.00006 0.00005 0.00004 0.00003 0.00003 0.00002 0.00002 0.00005 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00006 0.00009 0.00004 0.00006 0.00009 0.00005 0.00007 0.00009 0.00018 0.00019 0.00019 0.00020 0.00021 0.00022 0.00008 0.00010 0.00006 0.00009 -0.00006 -0.00004 -0.00005 -0.00003 -0.00003 -0.00005 -0.00006 -0.00007 -0.00001 0.00002 -0.00003 -0.00000 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00010 -0.00012 -0.00012 -0.00011 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00012 -0.00016 -0.00014 -0.00009 -0.00011 -0.00009 -0.00003 -0.00001 0.00006 0.00006 0.00005 0.00004 0.00003 0.00003 0.00002 0.00002 0.00005 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00006 0.00009 0.00004 0.00006 0.00009 0.00005 0.00007 0.00009 0.00018 0.00019 0.00019 0.00020 0.00021 0.00022 0.00008 0.00010 0.00006 0.00009 -0.00006 -0.00004 -0.00005 -0.00003 -0.00003 -0.00005 -0.00006 -0.00007 -0.00001 0.00002 -0.00003 -0.00000 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00010 -0.00012 -0.00012 -0.00011 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00004 0.00002 0.00002 3.34030 3.33055 2.60369 2.60618 2.57702 2.57907 2.76282 2.51939 2.56965 2.75423 2.54200 2.49795 2.50501 2.57256 2.91640 2.88502 2.86730 2.06044 2.05905 2.06064 2.06040 2.06134 2.64426 2.64804 2.63243 2.62494 2.04801 2.90893 2.62208 2.04363 2.62668 2.04543 2.03943 2.06102 2.03992 2.04885 2.12684 1.91140 2.24206 1.79364 1.79589 1.93091 1.95649 1.87672 1.92882 1.85897 1.90848 1.95483 1.87482 1.88157 1.91563 1.94001 1.89476 1.85487 1.89737 1.89625 1.93167 1.96356 1.91777 2.15097 2.09565 2.03618 2.11544 2.02995 2.13771 2.13730 2.08185 2.06391 1.82965 1.96404 1.88372 1.96326 1.88059 1.93682 2.06697 2.10462 2.11158 2.06879 2.10571 2.10865 1.92375 2.14313 2.21630 2.07598 2.08781 2.11939 1.88029 1.90469 1.91553 1.90184 1.91437 1.94587 2.00007 2.12687 2.15623 -3.04591 1.15755 -0.92903 -1.02440 1.03756 -3.13729 3.07321 0.00677 -1.49383 2.68465 0.64576 1.55727 -0.54744 -2.58633 -0.00772 3.13556 -3.06779 0.07550 -0.00381 3.13299 0.00499 -3.13839 -0.00061 -3.13732 -3.01323 -0.93238 1.16395 1.10838 -3.09396 -0.99763 -0.98974 1.09111 -3.09575 1.12763 -3.09842 -0.94553 -2.97815 -0.92102 1.23186 -0.90688 1.15025 -2.98004 -1.92817 1.18262 2.19227 -0.98012 0.15137 -3.02102 -0.00825 3.11883 -3.12002 0.00706 -3.12118 0.00267 -0.00841 3.11544 3.12546 -0.01056 -0.00228 -3.13830 0.00492 3.13890 -3.11911 0.01487 -1.13861 3.09566 0.98021 -3.10576 1.12851 -0.98694 1.02095 -1.02797 3.13977 -3.13926 -0.00158 -0.00326 3.13442 3.13796 0.00030 0.00399 -3.13366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000581 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.550080e-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 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7676 1.7625 1.3778 1.3791 1.3637 1.3648 1.462 1.3332 1.3598 1.4575 1.3452 1.3219 1.3256 1.3613 1.5433 1.5267 1.5173 1.0903 1.0896 1.0904 1.0903 1.0908 1.3993 1.4013 1.393 1.3891 1.0838 1.5393 1.3875 1.0814 1.39 1.0824 1.0792 1.0906 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.3923 121.8585 109.5153 128.4608 102.7678 102.8964 110.6341 112.0983 107.5274 110.5123 106.5124 109.3473 112.0019 107.4201 107.8058 109.7575 111.1561 108.5616 106.2762 108.7107 108.6495 110.6752 112.5036 109.8797 123.242 120.0707 116.6653 121.2052 116.3084 122.4815 122.458 119.2793 118.2551 104.8324 112.5314 107.9286 112.4859 107.7488 110.9726 118.4285 120.5859 120.9848 118.5326 120.6492 120.8167 110.223 122.7923 126.9846 118.9446 119.6226 121.4325 107.7329 109.1295 109.7527 108.9679 109.6855 111.4898 114.5957 121.8608 123.5428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -174.5105 66.3314 -53.2214 -58.6887 59.4541 -179.7487 176.0839 0.3883 -85.5936 153.8159 36.9962 89.223 -31.3675 -148.1872 -0.4435 179.6535 -175.7738 4.3232 -0.2179 179.5075 0.2871 -179.8149 -0.0362 -179.7563 -172.6465 -53.4228 66.6885 63.5047 -177.2716 -57.1604 -56.7073 62.5164 -177.3723 64.6063 -177.53 -54.1801 -170.6381 -52.7745 70.5754 -51.9628 65.9008 -170.7493 -110.4864 67.7483 125.5966 -56.1687 8.6609 -173.1044 -0.477 178.69 -178.7674 0.3996 -178.8268 0.1557 -0.4789 178.5036 179.0777 -0.6023 -0.1275 -179.8075 0.2826 179.8447 -178.7098 0.8522 -65.2315 177.3744 56.1677 -177.9413 64.6646 -56.5421 58.5026 -58.8915 179.9019 -179.8657 -0.0898 -0.1871 179.5889 179.7892 0.0148 0.2279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2290.2302220192 34 34 34 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 -0.0401952892 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.395326 0.000000 6.386719 9.097710 0.000000 7.052445 9.247113 2.184782 0.000000 6.687781 10.676791 2.788034 3.543972 0.000000 7.333552 10.802855 3.543824 2.777847 2.203646 0.000000 4.991317 8.177213 2.254664 2.255185 2.757201 2.758171 0.000000 3.850654 6.752742 6.357609 5.779845 6.249444 5.659257 4.170876 0.000000 4.064930 5.973439 7.383356 6.768523 7.541791 6.938419 5.294272 1.359805 0.000000 4.316232 7.642624 8.183455 7.793724 7.581030 7.160853 5.996399 2.190773 2.257991 0.000000 3.156212 6.084448 4.223000 4.153194 4.896004 4.836057 2.391526 2.488247 3.272404 4.384639 0.000000 4.112408 6.789295 5.053304 4.355133 5.278528 4.610780 2.910154 1.457478 2.462820 3.608990 1.543298 0.000000 4.300486 6.774056 2.829795 2.836389 4.131820 4.134597 1.462015 3.820986 4.660395 5.809442 1.526686 2.524507 0.000000 2.765025 4.567751 5.196452 5.235334 6.273965 6.305751 3.743854 3.030468 3.184317 4.704637 1.517310 2.538867 2.501282 0.000000 1.767620 4.011174 6.114004 6.471856 7.021477 7.337827 4.765296 3.596964 3.522026 4.686022 2.566686 3.576803 3.648400 1.399269 0.000000 4.038112 4.016144 5.640374 5.370110 7.119219 6.902777 4.421653 3.784971 3.641721 5.581764 2.529143 3.168942 3.028393 1.401288 2.383583 0.000000 6.208312 9.115305 1.377809 1.379144 2.367513 2.365993 1.333193 5.425539 6.536948 7.272914 3.642634 4.101202 2.389230 4.871221 5.931144 5.348407 0.000000 2.692143 2.720032 7.216999 7.573641 8.349434 8.661357 6.042700 4.659830 4.227400 5.535507 3.853326 4.751900 4.805525 2.447865 1.393026 2.777314 7.140783 0.000000 4.541945 2.731314 6.809561 6.636710 8.429025 8.285887 5.767015 4.806623 4.328169 6.322457 3.824427 4.444866 4.341682 2.445882 2.775854 1.389054 6.652418 2.422584 0.000000 4.010481 7.681574 6.936647 6.525446 6.302307 5.848808 4.725582 1.345172 2.209222 1.325598 3.371398 2.524398 4.682553 4.046225 4.315779 5.001959 5.979999 5.409653 5.978109 0.000000 3.989324 1.762453 7.502418 7.623125 8.958334 9.058412 6.443633 5.158862 4.570795 6.284894 4.322049 5.084191 5.063555 2.805313 2.388754 2.388728 7.431051 1.387545 1.389985 6.134690 0.000000 7.078646 10.507914 2.360871 2.359233 1.363706 1.364777 2.369824 6.104606 7.353233 7.704426 4.731696 4.940572 3.744318 6.113272 7.086731 6.727194 1.539344 8.378297 8.067268 6.382461 8.790454 0.000000 4.299535 6.603607 8.356221 7.852451 8.190138 7.675104 6.213494 2.095439 1.321859 1.361344 4.262536 3.498724 5.727296 4.206893 4.199343 4.823347 7.495741 4.814771 5.375633 2.101429 5.356244 8.157579 0.000000 2.573316 6.547404 4.314672 4.625228 4.527608 4.829325 2.510074 2.685124 3.612994 4.162732 1.090339 2.141063 2.113255 2.141784 2.654538 3.415541 3.809305 4.044566 4.585025 3.140028 4.812939 4.669518 4.322824 0.000000 4.765785 7.851992 4.740737 3.908971 4.534670 3.652181 2.513718 2.064540 3.290415 3.935781 2.169303 1.089600 2.710611 3.474255 4.489717 4.138237 3.601960 5.742468 5.464212 2.680763 6.129786 4.165582 4.134339 2.483158 0.000000 4.873441 6.618669 5.380077 4.337992 5.941540 5.009393 3.421319 2.070098 2.605732 4.220463 2.187596 1.090445 2.837330 2.783585 3.985138 2.896830 4.423159 4.960659 4.119752 3.309107 4.993581 5.381632 3.823759 3.059228 1.769952 0.000000 4.205963 6.566283 2.593888 3.303386 4.324065 4.784495 2.085423 4.640546 5.382374 6.501717 2.166788 3.478499 1.090315 2.697406 3.590345 3.228954 2.714320 4.636937 4.354445 5.442168 4.932783 4.108509 6.404174 2.489538 3.734677 3.814675 0.000000 5.134436 6.785256 3.127894 2.494130 4.743435 4.344677 2.085022 4.154521 4.849119 6.288943 2.189845 2.754683 1.090812 2.865739 4.184650 2.879323 2.623203 5.174945 4.168320 5.194211 5.145472 4.059962 6.045031 3.044472 2.979709 2.634174 1.785361 0.000000 4.911827 4.859356 5.327918 4.701692 6.912859 6.435185 4.161692 3.953593 3.947288 5.959209 2.716609 3.062867 2.841278 2.150258 3.372011 1.083762 4.930171 3.860797 2.128220 5.250975 3.364235 6.325491 5.234246 3.762182 3.899839 2.500812 3.236051 2.319035 0.000000 2.803970 2.864097 8.009334 8.521963 9.013867 9.475788 6.874757 5.357090 4.876177 5.875455 4.720442 5.620184 5.715963 3.423367 2.154792 3.858733 7.991154 1.081444 3.404361 5.916554 2.154021 9.167360 5.219582 4.724549 6.577364 5.920562 5.475976 6.176105 4.942184 0.000000 5.624156 2.879392 7.352448 7.003201 9.148141 8.863667 6.444429 5.584994 5.032278 7.149077 4.681652 5.158122 5.017620 3.423273 3.858228 2.152663 7.208091 3.403746 1.082393 6.821138 2.155258 8.661878 6.115901 5.534636 6.145538 4.639833 5.050840 4.635074 2.454039 4.299969 0.000000 4.333493 8.502570 6.581300 6.267727 5.559699 5.189284 4.410118 2.132304 3.236427 2.154819 3.585492 2.846868 4.689742 4.557193 4.875646 5.615616 5.591701 6.091832 6.705736 1.079221 6.891540 5.762521 3.159831 3.148150 2.609229 3.765350 5.440355 5.304206 5.798563 6.585079 7.572911 0.000000 8.071107 11.299461 2.617410 2.617576 2.013581 2.013687 3.308110 7.140938 8.366143 8.778839 5.697233 5.926754 4.565102 7.016771 8.021188 7.523635 2.188413 9.272372 8.834127 7.454808 9.614696 1.090644 9.209018 5.691883 5.163868 6.268437 4.822313 4.740235 7.047870 10.077383 9.356374 6.834433 0.000000 4.871140 6.516107 9.341833 8.834664 9.256686 8.743919 7.234973 3.136354 2.102141 2.154657 5.179887 4.486635 6.652509 4.892414 4.713905 5.363685 8.517591 5.050967 5.671807 3.143782 5.513162 9.222739 1.079476 5.270074 5.178065 4.686278 7.277718 6.922499 5.838395 5.323176 6.337213 4.173710 10.270104 0.000000 C13H11Cl2F4N3O 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 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3033355 0.1177743 0.0992307 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= 588 RedAO= T EigKep= 1.11D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.91D-07 NBFU= 586 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= 599 599 599 599 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68176014238 -2061.68176014233 0.000000000051 -2061.68176014 2 2.055413952723e+03 -9.446417333912e+03 3.039134345244e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10539 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 5308416000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. 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= 780000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.12D+02 5.63D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 3.62D+01 8.67D-01. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.42D-01 5.28D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 1.95D-03 4.02D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 5.66D-06 2.09D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.07D-08 9.95D-06. 53 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.50D-11 3.18D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.01D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 666 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.532 21.461 242.367 2.683 39.010 238.619 332.091 23.180 270.312 3.003 52.380 286.901 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79644.900S Mon Sep 13 17:14:47 2021 1.39346763e+00 -1.65389880e+00 -8.78361893e-01 3.05531602e+02 2.14610091e+01 2.42366699e+02 2.68308189e+00 3.90101398e+01 2.38618752e+02 -0.0012 -0.0011 0.0012 5.2207 7.4800 9.1478 16.5496 23.3711 24.3804 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 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2619 23.1329 24.2596 28.4593 38.0670 51.3294 75.1201 92.7629 96.3926 125.0846 131.4746 165.7024 169.5378 181.9436 208.5125 215.4597 226.5459 302.3092 340.5863 351.3015 363.7479 397.7251 405.2874 410.6540 437.5121 450.4435 489.8273 530.1366 535.6860 568.8401 580.0003 590.9419 660.5446 664.2980 691.1701 710.8661 714.6469 738.7169 763.5866 817.4779 840.7649 854.7440 878.1915 884.6130 900.2328 914.1767 945.2820 982.1888 985.7690 1002.1203 1003.9330 1029.9168 1054.6336 1055.6095 1070.4306 1106.8150 1108.7892 1119.3465 1141.4410 1143.6180 1177.5733 1191.5448 1224.5704 1227.9817 1279.1265 1281.2298 1296.6006 1310.4171 1313.9507 1336.3515 1360.6289 1363.5320 1374.4056 1394.7628 1407.9624 1415.1595 1425.8158 1455.2184 1476.5225 1492.4513 1503.8202 1510.4657 1531.7918 1596.5812 1625.8084 3074.0977 3086.6460 3099.5076 3134.6396 3135.8022 3143.6234 3181.9641 3205.6425 3214.5090 3247.3734 3254.3687 16.8601 11.0093 8.7734 8.6403 8.8145 6.7787 11.0776 7.2247 5.8714 9.6017 8.9582 7.2434 5.7988 7.0699 6.5447 8.9855 6.4466 7.0327 7.5051 16.0240 3.3224 7.9026 3.6340 12.6723 5.6354 4.4843 4.6092 7.5219 5.7183 12.8694 4.3121 5.8448 4.0036 5.6492 3.5204 5.7992 5.3617 4.5769 3.7778 6.3056 1.5077 4.6329 1.4700 1.4427 1.4213 1.9010 6.9435 1.8090 1.8031 12.2492 5.4269 4.5914 7.0899 4.9229 8.2617 3.8094 2.6404 2.6723 2.0469 3.8246 1.6754 1.7298 1.8159 1.9242 2.5360 1.7701 2.4454 1.8299 1.9502 2.7297 1.2662 1.1435 2.2610 1.8638 1.3724 2.4184 1.8835 1.4099 3.3580 1.1679 1.0908 2.2447 3.4669 6.6274 6.0106 1.0565 1.0621 1.0816 1.0903 1.1112 1.1071 1.0897 1.0953 1.0937 1.0960 1.1005 0.0026 0.0035 0.0030 0.0041 0.0075 0.0105 0.0368 0.0366 0.0321 0.0885 0.0912 0.1172 0.0982 0.1379 0.1676 0.2458 0.1949 0.3787 0.5129 1.1652 0.2590 0.7365 0.3517 1.2591 0.6356 0.5361 0.6516 1.2455 0.9668 2.4535 0.8547 1.2026 1.0292 1.4688 0.9909 1.7266 1.6134 1.4716 1.2978 2.4827 0.6280 1.9942 0.6679 0.6652 0.6787 0.9360 3.6556 1.0282 1.0323 7.2477 3.2227 2.8695 4.6462 3.2321 5.5775 2.7495 1.9126 1.9727 1.5713 2.9472 1.3688 1.4470 1.6044 1.7095 2.4447 1.7120 2.4222 1.8514 1.9838 2.8722 1.3811 1.2526 2.5164 2.1363 1.6029 2.8535 2.2560 1.7591 4.3134 1.5327 1.4534 3.0173 4.7928 9.9535 9.3606 5.8822 5.9622 6.1219 6.3119 6.4381 6.4462 6.5006 6.6318 6.6585 6.8097 6.8674 0.0324 0.2797 1.0375 0.1375 1.1406 0.8924 6.3608 2.9685 0.2659 2.2749 0.6142 2.7747 0.0434 1.8323 0.3623 5.2137 8.6227 11.4226 7.9382 1.6004 1.6708 5.4726 9.2466 4.4437 6.1631 15.2096 28.9360 7.7501 5.9479 0.5863 16.7532 15.2540 21.1687 7.4999 37.0311 63.5201 31.9587 1.6417 11.5198 84.1007 59.2686 9.7897 22.9515 25.2029 9.1815 2.0754 12.4831 52.2466 14.3565 402.1718 230.3732 40.6044 233.7205 207.9637 317.2714 45.3161 20.5217 36.0081 56.5309 229.9858 4.6013 9.2292 28.4069 13.8035 22.2827 8.7961 69.0078 201.2055 202.2213 17.1768 36.3272 4.9435 6.1617 23.1984 9.2472 19.3519 1.1263 10.4533 19.7042 13.9608 3.1939 130.8633 96.4356 29.8174 56.0707 15.5127 15.8971 5.0364 8.1207 9.8700 6.5408 3.4282 0.0482 2.9448 0.7921 4.8753 0.02 -0.13 0.05 -0.01 0.05 -0.11 -0.01 0.16 0.40 -0.01 -0.38 0.22 0.02 0.36 -0.21 0.02 -0.18 -0.39 0.01 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0.1250323 -0.0276813 0.0318488 -0.0358176 0.1573214 294.0233654|-32.4440986|259.3764386|8.8535777|36.5901376|233.1172497 -0.000001314 -0.000007737 0.000000941 -0.000002698 -0.000006939 -0.000011285 -0.000001627 0.000005596 -0.000000708 -0.000003794 0.000009236 -0.000008520 0.000004329 -0.000000031 0.000008721 0.000002194 0.000005262 0.000006171 -0.000001707 -0.000002933 0.000000876 -0.000000186 -0.000002456 0.000005681 0.000002881 -0.000003215 0.000002686 0.000004446 0.000004447 0.000008570 -0.000000642 0.000000142 0.000001946 0.000000195 0.000004483 -0.000000307 -0.000003400 0.000000845 -0.000006362 0.000004342 0.000001043 0.000005793 -0.000005312 -0.000010217 -0.000006503 -0.000000327 -0.000002689 -0.000008023 0.000006070 0.000004361 0.000006809 -0.000000953 -0.000007700 -0.000006506 -0.000004698 -0.000001617 -0.000008952 0.000004524 -0.000001356 0.000011597 -0.000003661 -0.000003003 -0.000007590 -0.000005819 0.000007532 -0.000001288 0.000003585 -0.000001908 0.000007488 0.000003259 -0.000001675 0.000002496 0.000000901 0.000003275 0.000004104 0.000000152 0.000005413 0.000000524 -0.000000207 0.000000511 -0.000004117 0.000000672 0.000002409 -0.000002012 -0.000005434 0.000005747 -0.000005490 0.000000162 -0.000009756 -0.000005613 -0.000003363 0.000000921 -0.000010253 0.000004502 -0.000001088 0.000010986 0.000000313 0.000005131 0.000000471 0.000002616 -0.000002032 0.000007666 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF464 #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 tetraconazole CONF464 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 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 611 A 588 A 588 950 611 94 94 2290.2302220192 34 34 34 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 -0.0401952892 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.395326 0.000000 6.386719 9.097710 0.000000 7.052445 9.247113 2.184782 0.000000 6.687781 10.676791 2.788034 3.543972 0.000000 7.333552 10.802855 3.543824 2.777847 2.203646 0.000000 4.991317 8.177213 2.254664 2.255185 2.757201 2.758171 0.000000 3.850654 6.752742 6.357609 5.779845 6.249444 5.659257 4.170876 0.000000 4.064930 5.973439 7.383356 6.768523 7.541791 6.938419 5.294272 1.359805 0.000000 4.316232 7.642624 8.183455 7.793724 7.581030 7.160853 5.996399 2.190773 2.257991 0.000000 3.156212 6.084448 4.223000 4.153194 4.896004 4.836057 2.391526 2.488247 3.272404 4.384639 0.000000 4.112408 6.789295 5.053304 4.355133 5.278528 4.610780 2.910154 1.457478 2.462820 3.608990 1.543298 0.000000 4.300486 6.774056 2.829795 2.836389 4.131820 4.134597 1.462015 3.820986 4.660395 5.809442 1.526686 2.524507 0.000000 2.765025 4.567751 5.196452 5.235334 6.273965 6.305751 3.743854 3.030468 3.184317 4.704637 1.517310 2.538867 2.501282 0.000000 1.767620 4.011174 6.114004 6.471856 7.021477 7.337827 4.765296 3.596964 3.522026 4.686022 2.566686 3.576803 3.648400 1.399269 0.000000 4.038112 4.016144 5.640374 5.370110 7.119219 6.902777 4.421653 3.784971 3.641721 5.581764 2.529143 3.168942 3.028393 1.401288 2.383583 0.000000 6.208312 9.115305 1.377809 1.379144 2.367513 2.365993 1.333193 5.425539 6.536948 7.272914 3.642634 4.101202 2.389230 4.871221 5.931144 5.348407 0.000000 2.692143 2.720032 7.216999 7.573641 8.349434 8.661357 6.042700 4.659830 4.227400 5.535507 3.853326 4.751900 4.805525 2.447865 1.393026 2.777314 7.140783 0.000000 4.541945 2.731314 6.809561 6.636710 8.429025 8.285887 5.767015 4.806623 4.328169 6.322457 3.824427 4.444866 4.341682 2.445882 2.775854 1.389054 6.652418 2.422584 0.000000 4.010481 7.681574 6.936647 6.525446 6.302307 5.848808 4.725582 1.345172 2.209222 1.325598 3.371398 2.524398 4.682553 4.046225 4.315779 5.001959 5.979999 5.409653 5.978109 0.000000 3.989324 1.762453 7.502418 7.623125 8.958334 9.058412 6.443633 5.158862 4.570795 6.284894 4.322049 5.084191 5.063555 2.805313 2.388754 2.388728 7.431051 1.387545 1.389985 6.134690 0.000000 7.078646 10.507914 2.360871 2.359233 1.363706 1.364777 2.369824 6.104606 7.353233 7.704426 4.731696 4.940572 3.744318 6.113272 7.086731 6.727194 1.539344 8.378297 8.067268 6.382461 8.790454 0.000000 4.299535 6.603607 8.356221 7.852451 8.190138 7.675104 6.213494 2.095439 1.321859 1.361344 4.262536 3.498724 5.727296 4.206893 4.199343 4.823347 7.495741 4.814771 5.375633 2.101429 5.356244 8.157579 0.000000 2.573316 6.547404 4.314672 4.625228 4.527608 4.829325 2.510074 2.685124 3.612994 4.162732 1.090339 2.141063 2.113255 2.141784 2.654538 3.415541 3.809305 4.044566 4.585025 3.140028 4.812939 4.669518 4.322824 0.000000 4.765785 7.851992 4.740737 3.908971 4.534670 3.652181 2.513718 2.064540 3.290415 3.935781 2.169303 1.089600 2.710611 3.474255 4.489717 4.138237 3.601960 5.742468 5.464212 2.680763 6.129786 4.165582 4.134339 2.483158 0.000000 4.873441 6.618669 5.380077 4.337992 5.941540 5.009393 3.421319 2.070098 2.605732 4.220463 2.187596 1.090445 2.837330 2.783585 3.985138 2.896830 4.423159 4.960659 4.119752 3.309107 4.993581 5.381632 3.823759 3.059228 1.769952 0.000000 4.205963 6.566283 2.593888 3.303386 4.324065 4.784495 2.085423 4.640546 5.382374 6.501717 2.166788 3.478499 1.090315 2.697406 3.590345 3.228954 2.714320 4.636937 4.354445 5.442168 4.932783 4.108509 6.404174 2.489538 3.734677 3.814675 0.000000 5.134436 6.785256 3.127894 2.494130 4.743435 4.344677 2.085022 4.154521 4.849119 6.288943 2.189845 2.754683 1.090812 2.865739 4.184650 2.879323 2.623203 5.174945 4.168320 5.194211 5.145472 4.059962 6.045031 3.044472 2.979709 2.634174 1.785361 0.000000 4.911827 4.859356 5.327918 4.701692 6.912859 6.435185 4.161692 3.953593 3.947288 5.959209 2.716609 3.062867 2.841278 2.150258 3.372011 1.083762 4.930171 3.860797 2.128220 5.250975 3.364235 6.325491 5.234246 3.762182 3.899839 2.500812 3.236051 2.319035 0.000000 2.803970 2.864097 8.009334 8.521963 9.013867 9.475788 6.874757 5.357090 4.876177 5.875455 4.720442 5.620184 5.715963 3.423367 2.154792 3.858733 7.991154 1.081444 3.404361 5.916554 2.154021 9.167360 5.219582 4.724549 6.577364 5.920562 5.475976 6.176105 4.942184 0.000000 5.624156 2.879392 7.352448 7.003201 9.148141 8.863667 6.444429 5.584994 5.032278 7.149077 4.681652 5.158122 5.017620 3.423273 3.858228 2.152663 7.208091 3.403746 1.082393 6.821138 2.155258 8.661878 6.115901 5.534636 6.145538 4.639833 5.050840 4.635074 2.454039 4.299969 0.000000 4.333493 8.502570 6.581300 6.267727 5.559699 5.189284 4.410118 2.132304 3.236427 2.154819 3.585492 2.846868 4.689742 4.557193 4.875646 5.615616 5.591701 6.091832 6.705736 1.079221 6.891540 5.762521 3.159831 3.148150 2.609229 3.765350 5.440355 5.304206 5.798563 6.585079 7.572911 0.000000 8.071107 11.299461 2.617410 2.617576 2.013581 2.013687 3.308110 7.140938 8.366143 8.778839 5.697233 5.926754 4.565102 7.016771 8.021188 7.523635 2.188413 9.272372 8.834127 7.454808 9.614696 1.090644 9.209018 5.691883 5.163868 6.268437 4.822313 4.740235 7.047870 10.077383 9.356374 6.834433 0.000000 4.871140 6.516107 9.341833 8.834664 9.256686 8.743919 7.234973 3.136354 2.102141 2.154657 5.179887 4.486635 6.652509 4.892414 4.713905 5.363685 8.517591 5.050967 5.671807 3.143782 5.513162 9.222739 1.079476 5.270074 5.178065 4.686278 7.277718 6.922499 5.838395 5.323176 6.337213 4.173710 10.270104 0.000000 C13H11Cl2F4N3O 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 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3033355 0.1177743 0.0992307 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= 588 RedAO= T EigKep= 1.11D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.91D-07 NBFU= 586 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= 599 599 599 599 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68176014244 -2061.68176014 1 2.055413952660e+03 -9.446417332126e+03 3.039134343521e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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. PT885.600S Mon Sep 13 17:15:21 2021 GINC-DEPAZ14 PAULAPLA 13-Sep-2021 0 Wavefunction tetraconazole CONF464 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6817601 RMSD=3.427e-09 Dipole=1.6881218,1.3973845,0.8038743 Quadrupole=2.7424599,-7.136007,4.3935471,-2.9546236,2.3188343,2.0174268 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.7972777719 -0.6134984581 -2.3486880152 0 -4.9034095413 3.1336749809 -0.0205595537 0 4.0088760993 1.4062674592 -0.6168370739 0 3.9295302361 0.8558805368 1.4959928724 0 4.7771398618 -1.193430772 -1.2683545735 0 4.6977691323 -1.7380847516 0.8654464389 0 2.5650422611 -0.1957843291 0.0406467475 0 -0.9375495499 -2.2279559509 1.0398122085 0 -2.2110778561 -1.9908746938 1.4533196378 0 -2.0900617114 -3.9621574407 0.3588238298 0 0.1740095049 -0.2173478027 0.0841638393 0 0.1272525046 -1.2509469652 1.2292642589 0 1.4047767801 0.6763023644 0.2159647204 0 -1.0883144509 0.6221695077 0.021092594 0 -2.0275147233 0.5187519064 -1.0109739338 0 -1.3790112252 1.5311745423 1.0471590538 0 3.7705633638 0.3425688716 0.2258434298 0 -3.1946190827 1.2787429175 -1.0393015848 0 -2.5314036388 2.3067006669 1.0517180231 0 -0.888659766 -3.4026060393 0.386133829 0 -3.4292701344 2.167890081 -0.0002450817 0 4.8802689001 -0.6998001616 -0.001315334 0 -2.8611972308 -3.0587342567 1.0239818381 0 0.2890573428 -0.7674124884 -0.8501977663 0 1.0685792082 -1.7981763325 1.270166343 0 -0.0337226346 -0.7647496251 2.1919534317 0 1.4156128239 1.4345669211 -0.5674274065 0 1.4715766495 1.1531907186 1.1947327648 0 -0.692471478 1.6275103241 1.8801798818 0 -3.9013486392 1.1718015229 -1.8508545691 0 -2.7279672093 2.9981642038 1.8609250411 0 0.0212887086 -3.79746543 -0.0390705987 0 5.8706803611 -0.2676376857 0.1464198849 0 -3.9181392596 -3.190994135 1.1990534038 Gaussian 16 13-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF464 #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 tetraconazole CONF464 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 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 611 A 588 A 588 950 611 94 94 2290.2302220192 34 34 34 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 -0.0401952892 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.395326 0.000000 6.386719 9.097710 0.000000 7.052445 9.247113 2.184782 0.000000 6.687781 10.676791 2.788034 3.543972 0.000000 7.333552 10.802855 3.543824 2.777847 2.203646 0.000000 4.991317 8.177213 2.254664 2.255185 2.757201 2.758171 0.000000 3.850654 6.752742 6.357609 5.779845 6.249444 5.659257 4.170876 0.000000 4.064930 5.973439 7.383356 6.768523 7.541791 6.938419 5.294272 1.359805 0.000000 4.316232 7.642624 8.183455 7.793724 7.581030 7.160853 5.996399 2.190773 2.257991 0.000000 3.156212 6.084448 4.223000 4.153194 4.896004 4.836057 2.391526 2.488247 3.272404 4.384639 0.000000 4.112408 6.789295 5.053304 4.355133 5.278528 4.610780 2.910154 1.457478 2.462820 3.608990 1.543298 0.000000 4.300486 6.774056 2.829795 2.836389 4.131820 4.134597 1.462015 3.820986 4.660395 5.809442 1.526686 2.524507 0.000000 2.765025 4.567751 5.196452 5.235334 6.273965 6.305751 3.743854 3.030468 3.184317 4.704637 1.517310 2.538867 2.501282 0.000000 1.767620 4.011174 6.114004 6.471856 7.021477 7.337827 4.765296 3.596964 3.522026 4.686022 2.566686 3.576803 3.648400 1.399269 0.000000 4.038112 4.016144 5.640374 5.370110 7.119219 6.902777 4.421653 3.784971 3.641721 5.581764 2.529143 3.168942 3.028393 1.401288 2.383583 0.000000 6.208312 9.115305 1.377809 1.379144 2.367513 2.365993 1.333193 5.425539 6.536948 7.272914 3.642634 4.101202 2.389230 4.871221 5.931144 5.348407 0.000000 2.692143 2.720032 7.216999 7.573641 8.349434 8.661357 6.042700 4.659830 4.227400 5.535507 3.853326 4.751900 4.805525 2.447865 1.393026 2.777314 7.140783 0.000000 4.541945 2.731314 6.809561 6.636710 8.429025 8.285887 5.767015 4.806623 4.328169 6.322457 3.824427 4.444866 4.341682 2.445882 2.775854 1.389054 6.652418 2.422584 0.000000 4.010481 7.681574 6.936647 6.525446 6.302307 5.848808 4.725582 1.345172 2.209222 1.325598 3.371398 2.524398 4.682553 4.046225 4.315779 5.001959 5.979999 5.409653 5.978109 0.000000 3.989324 1.762453 7.502418 7.623125 8.958334 9.058412 6.443633 5.158862 4.570795 6.284894 4.322049 5.084191 5.063555 2.805313 2.388754 2.388728 7.431051 1.387545 1.389985 6.134690 0.000000 7.078646 10.507914 2.360871 2.359233 1.363706 1.364777 2.369824 6.104606 7.353233 7.704426 4.731696 4.940572 3.744318 6.113272 7.086731 6.727194 1.539344 8.378297 8.067268 6.382461 8.790454 0.000000 4.299535 6.603607 8.356221 7.852451 8.190138 7.675104 6.213494 2.095439 1.321859 1.361344 4.262536 3.498724 5.727296 4.206893 4.199343 4.823347 7.495741 4.814771 5.375633 2.101429 5.356244 8.157579 0.000000 2.573316 6.547404 4.314672 4.625228 4.527608 4.829325 2.510074 2.685124 3.612994 4.162732 1.090339 2.141063 2.113255 2.141784 2.654538 3.415541 3.809305 4.044566 4.585025 3.140028 4.812939 4.669518 4.322824 0.000000 4.765785 7.851992 4.740737 3.908971 4.534670 3.652181 2.513718 2.064540 3.290415 3.935781 2.169303 1.089600 2.710611 3.474255 4.489717 4.138237 3.601960 5.742468 5.464212 2.680763 6.129786 4.165582 4.134339 2.483158 0.000000 4.873441 6.618669 5.380077 4.337992 5.941540 5.009393 3.421319 2.070098 2.605732 4.220463 2.187596 1.090445 2.837330 2.783585 3.985138 2.896830 4.423159 4.960659 4.119752 3.309107 4.993581 5.381632 3.823759 3.059228 1.769952 0.000000 4.205963 6.566283 2.593888 3.303386 4.324065 4.784495 2.085423 4.640546 5.382374 6.501717 2.166788 3.478499 1.090315 2.697406 3.590345 3.228954 2.714320 4.636937 4.354445 5.442168 4.932783 4.108509 6.404174 2.489538 3.734677 3.814675 0.000000 5.134436 6.785256 3.127894 2.494130 4.743435 4.344677 2.085022 4.154521 4.849119 6.288943 2.189845 2.754683 1.090812 2.865739 4.184650 2.879323 2.623203 5.174945 4.168320 5.194211 5.145472 4.059962 6.045031 3.044472 2.979709 2.634174 1.785361 0.000000 4.911827 4.859356 5.327918 4.701692 6.912859 6.435185 4.161692 3.953593 3.947288 5.959209 2.716609 3.062867 2.841278 2.150258 3.372011 1.083762 4.930171 3.860797 2.128220 5.250975 3.364235 6.325491 5.234246 3.762182 3.899839 2.500812 3.236051 2.319035 0.000000 2.803970 2.864097 8.009334 8.521963 9.013867 9.475788 6.874757 5.357090 4.876177 5.875455 4.720442 5.620184 5.715963 3.423367 2.154792 3.858733 7.991154 1.081444 3.404361 5.916554 2.154021 9.167360 5.219582 4.724549 6.577364 5.920562 5.475976 6.176105 4.942184 0.000000 5.624156 2.879392 7.352448 7.003201 9.148141 8.863667 6.444429 5.584994 5.032278 7.149077 4.681652 5.158122 5.017620 3.423273 3.858228 2.152663 7.208091 3.403746 1.082393 6.821138 2.155258 8.661878 6.115901 5.534636 6.145538 4.639833 5.050840 4.635074 2.454039 4.299969 0.000000 4.333493 8.502570 6.581300 6.267727 5.559699 5.189284 4.410118 2.132304 3.236427 2.154819 3.585492 2.846868 4.689742 4.557193 4.875646 5.615616 5.591701 6.091832 6.705736 1.079221 6.891540 5.762521 3.159831 3.148150 2.609229 3.765350 5.440355 5.304206 5.798563 6.585079 7.572911 0.000000 8.071107 11.299461 2.617410 2.617576 2.013581 2.013687 3.308110 7.140938 8.366143 8.778839 5.697233 5.926754 4.565102 7.016771 8.021188 7.523635 2.188413 9.272372 8.834127 7.454808 9.614696 1.090644 9.209018 5.691883 5.163868 6.268437 4.822313 4.740235 7.047870 10.077383 9.356374 6.834433 0.000000 4.871140 6.516107 9.341833 8.834664 9.256686 8.743919 7.234973 3.136354 2.102141 2.154657 5.179887 4.486635 6.652509 4.892414 4.713905 5.363685 8.517591 5.050967 5.671807 3.143782 5.513162 9.222739 1.079476 5.270074 5.178065 4.686278 7.277718 6.922499 5.838395 5.323176 6.337213 4.173710 10.270104 0.000000 C13H11Cl2F4N3O 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 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3033355 0.1177743 0.0992307 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= 588 RedAO= T EigKep= 1.11D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.91D-07 NBFU= 586 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= 599 599 599 599 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68176014244 -2061.68176014 1 2.055413952660e+03 -9.446417332126e+03 3.039134343521e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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 4.9589 250.02 0.0133 0.000 93 95 0.21859 93 96 0.32094 94 95 0.51730 94 96 -0.27079 -2061.49952437 2 Singlet-A 5.4311 228.28 0.1413 0.000 93 95 -0.27437 94 95 0.34827 94 96 0.52919 3 Singlet-A 5.6537 219.30 0.0007 0.000 94 97 0.56891 94 98 -0.38515 4 Singlet-A 5.7971 213.87 0.0703 0.000 92 95 0.59485 92 96 -0.16142 93 96 -0.23116 94 95 0.14692 94 96 -0.18161 5 Singlet-A 5.8760 211.00 0.0236 0.000 92 95 0.18607 92 96 0.53581 93 95 0.35692 93 96 -0.15883 94 96 0.13872 6 Singlet-A 5.9819 207.27 0.1181 0.000 92 95 -0.14118 93 96 -0.23384 93 97 -0.28428 93 98 0.19537 94 95 0.10261 94 97 0.29352 94 98 0.41570 7 Singlet-A 5.9919 206.92 0.0119 0.000 93 97 0.47219 93 98 -0.32726 94 97 0.16418 94 98 0.30089 8 Singlet-A 6.0999 203.26 0.2842 0.000 91 95 0.10069 92 95 0.15924 92 96 -0.35480 93 95 0.40708 93 96 0.20097 93 98 0.14025 94 95 -0.10196 94 96 0.26649 9 Singlet-A 6.1565 201.39 0.5319 0.000 92 95 0.22295 92 96 0.19241 93 95 -0.18220 93 96 0.42760 94 95 -0.22105 94 97 0.20128 94 98 0.22586 94 99 -0.10053 10 Singlet-A 6.2308 198.99 0.0630 0.000 91 95 0.49655 91 96 0.17185 91 97 0.30417 91 98 0.27321 93 96 -0.10571 PT33594.300S Mon Sep 13 17:34:12 2021 GINC-DEPAZ14 PAULAPLA 13-Sep-2021 0 Electronic spectrum tetraconazole CONF464 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6817601 RMSD=1.858e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.7972777719 -0.6134984581 -2.3486880152 0 -4.9034095413 3.1336749809 -0.0205595537 0 4.0088760993 1.4062674592 -0.6168370739 0 3.9295302361 0.8558805368 1.4959928724 0 4.7771398618 -1.193430772 -1.2683545735 0 4.6977691323 -1.7380847516 0.8654464389 0 2.5650422611 -0.1957843291 0.0406467475 0 -0.9375495499 -2.2279559509 1.0398122085 0 -2.2110778561 -1.9908746938 1.4533196378 0 -2.0900617114 -3.9621574407 0.3588238298 0 0.1740095049 -0.2173478027 0.0841638393 0 0.1272525046 -1.2509469652 1.2292642589 0 1.4047767801 0.6763023644 0.2159647204 0 -1.0883144509 0.6221695077 0.021092594 0 -2.0275147233 0.5187519064 -1.0109739338 0 -1.3790112252 1.5311745423 1.0471590538 0 3.7705633638 0.3425688716 0.2258434298 0 -3.1946190827 1.2787429175 -1.0393015848 0 -2.5314036388 2.3067006669 1.0517180231 0 -0.888659766 -3.4026060393 0.386133829 0 -3.4292701344 2.167890081 -0.0002450817 0 4.8802689001 -0.6998001616 -0.001315334 0 -2.8611972308 -3.0587342567 1.0239818381 0 0.2890573428 -0.7674124884 -0.8501977663 0 1.0685792082 -1.7981763325 1.270166343 0 -0.0337226346 -0.7647496251 2.1919534317 0 1.4156128239 1.4345669211 -0.5674274065 0 1.4715766495 1.1531907186 1.1947327648 0 -0.692471478 1.6275103241 1.8801798818 0 -3.9013486392 1.1718015229 -1.8508545691 0 -2.7279672093 2.9981642038 1.8609250411 0 0.0212887086 -3.79746543 -0.0390705987 0 5.8706803611 -0.2676376857 0.1464198849 0 -3.9181392596 -3.190994135 1.1990534038 Gaussian 16 13-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF464 #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 tetraconazole CONF464 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 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1150 A 1012 A 1012 1489 1150 94 94 2290.2302220192 34 34 34 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 -0.0401952892 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.395326 0.000000 6.386719 9.097710 0.000000 7.052445 9.247113 2.184782 0.000000 6.687781 10.676791 2.788034 3.543972 0.000000 7.333552 10.802855 3.543824 2.777847 2.203646 0.000000 4.991317 8.177213 2.254664 2.255185 2.757201 2.758171 0.000000 3.850654 6.752742 6.357609 5.779845 6.249444 5.659257 4.170876 0.000000 4.064930 5.973439 7.383356 6.768523 7.541791 6.938419 5.294272 1.359805 0.000000 4.316232 7.642624 8.183455 7.793724 7.581030 7.160853 5.996399 2.190773 2.257991 0.000000 3.156212 6.084448 4.223000 4.153194 4.896004 4.836057 2.391526 2.488247 3.272404 4.384639 0.000000 4.112408 6.789295 5.053304 4.355133 5.278528 4.610780 2.910154 1.457478 2.462820 3.608990 1.543298 0.000000 4.300486 6.774056 2.829795 2.836389 4.131820 4.134597 1.462015 3.820986 4.660395 5.809442 1.526686 2.524507 0.000000 2.765025 4.567751 5.196452 5.235334 6.273965 6.305751 3.743854 3.030468 3.184317 4.704637 1.517310 2.538867 2.501282 0.000000 1.767620 4.011174 6.114004 6.471856 7.021477 7.337827 4.765296 3.596964 3.522026 4.686022 2.566686 3.576803 3.648400 1.399269 0.000000 4.038112 4.016144 5.640374 5.370110 7.119219 6.902777 4.421653 3.784971 3.641721 5.581764 2.529143 3.168942 3.028393 1.401288 2.383583 0.000000 6.208312 9.115305 1.377809 1.379144 2.367513 2.365993 1.333193 5.425539 6.536948 7.272914 3.642634 4.101202 2.389230 4.871221 5.931144 5.348407 0.000000 2.692143 2.720032 7.216999 7.573641 8.349434 8.661357 6.042700 4.659830 4.227400 5.535507 3.853326 4.751900 4.805525 2.447865 1.393026 2.777314 7.140783 0.000000 4.541945 2.731314 6.809561 6.636710 8.429025 8.285887 5.767015 4.806623 4.328169 6.322457 3.824427 4.444866 4.341682 2.445882 2.775854 1.389054 6.652418 2.422584 0.000000 4.010481 7.681574 6.936647 6.525446 6.302307 5.848808 4.725582 1.345172 2.209222 1.325598 3.371398 2.524398 4.682553 4.046225 4.315779 5.001959 5.979999 5.409653 5.978109 0.000000 3.989324 1.762453 7.502418 7.623125 8.958334 9.058412 6.443633 5.158862 4.570795 6.284894 4.322049 5.084191 5.063555 2.805313 2.388754 2.388728 7.431051 1.387545 1.389985 6.134690 0.000000 7.078646 10.507914 2.360871 2.359233 1.363706 1.364777 2.369824 6.104606 7.353233 7.704426 4.731696 4.940572 3.744318 6.113272 7.086731 6.727194 1.539344 8.378297 8.067268 6.382461 8.790454 0.000000 4.299535 6.603607 8.356221 7.852451 8.190138 7.675104 6.213494 2.095439 1.321859 1.361344 4.262536 3.498724 5.727296 4.206893 4.199343 4.823347 7.495741 4.814771 5.375633 2.101429 5.356244 8.157579 0.000000 2.573316 6.547404 4.314672 4.625228 4.527608 4.829325 2.510074 2.685124 3.612994 4.162732 1.090339 2.141063 2.113255 2.141784 2.654538 3.415541 3.809305 4.044566 4.585025 3.140028 4.812939 4.669518 4.322824 0.000000 4.765785 7.851992 4.740737 3.908971 4.534670 3.652181 2.513718 2.064540 3.290415 3.935781 2.169303 1.089600 2.710611 3.474255 4.489717 4.138237 3.601960 5.742468 5.464212 2.680763 6.129786 4.165582 4.134339 2.483158 0.000000 4.873441 6.618669 5.380077 4.337992 5.941540 5.009393 3.421319 2.070098 2.605732 4.220463 2.187596 1.090445 2.837330 2.783585 3.985138 2.896830 4.423159 4.960659 4.119752 3.309107 4.993581 5.381632 3.823759 3.059228 1.769952 0.000000 4.205963 6.566283 2.593888 3.303386 4.324065 4.784495 2.085423 4.640546 5.382374 6.501717 2.166788 3.478499 1.090315 2.697406 3.590345 3.228954 2.714320 4.636937 4.354445 5.442168 4.932783 4.108509 6.404174 2.489538 3.734677 3.814675 0.000000 5.134436 6.785256 3.127894 2.494130 4.743435 4.344677 2.085022 4.154521 4.849119 6.288943 2.189845 2.754683 1.090812 2.865739 4.184650 2.879323 2.623203 5.174945 4.168320 5.194211 5.145472 4.059962 6.045031 3.044472 2.979709 2.634174 1.785361 0.000000 4.911827 4.859356 5.327918 4.701692 6.912859 6.435185 4.161692 3.953593 3.947288 5.959209 2.716609 3.062867 2.841278 2.150258 3.372011 1.083762 4.930171 3.860797 2.128220 5.250975 3.364235 6.325491 5.234246 3.762182 3.899839 2.500812 3.236051 2.319035 0.000000 2.803970 2.864097 8.009334 8.521963 9.013867 9.475788 6.874757 5.357090 4.876177 5.875455 4.720442 5.620184 5.715963 3.423367 2.154792 3.858733 7.991154 1.081444 3.404361 5.916554 2.154021 9.167360 5.219582 4.724549 6.577364 5.920562 5.475976 6.176105 4.942184 0.000000 5.624156 2.879392 7.352448 7.003201 9.148141 8.863667 6.444429 5.584994 5.032278 7.149077 4.681652 5.158122 5.017620 3.423273 3.858228 2.152663 7.208091 3.403746 1.082393 6.821138 2.155258 8.661878 6.115901 5.534636 6.145538 4.639833 5.050840 4.635074 2.454039 4.299969 0.000000 4.333493 8.502570 6.581300 6.267727 5.559699 5.189284 4.410118 2.132304 3.236427 2.154819 3.585492 2.846868 4.689742 4.557193 4.875646 5.615616 5.591701 6.091832 6.705736 1.079221 6.891540 5.762521 3.159831 3.148150 2.609229 3.765350 5.440355 5.304206 5.798563 6.585079 7.572911 0.000000 8.071107 11.299461 2.617410 2.617576 2.013581 2.013687 3.308110 7.140938 8.366143 8.778839 5.697233 5.926754 4.565102 7.016771 8.021188 7.523635 2.188413 9.272372 8.834127 7.454808 9.614696 1.090644 9.209018 5.691883 5.163868 6.268437 4.822313 4.740235 7.047870 10.077383 9.356374 6.834433 0.000000 4.871140 6.516107 9.341833 8.834664 9.256686 8.743919 7.234973 3.136354 2.102141 2.154657 5.179887 4.486635 6.652509 4.892414 4.713905 5.363685 8.517591 5.050967 5.671807 3.143782 5.513162 9.222739 1.079476 5.270074 5.178065 4.686278 7.277718 6.922499 5.838395 5.323176 6.337213 4.173710 10.270104 0.000000 C13H11Cl2F4N3O 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 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3033355 0.1177743 0.0992307 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= 1012 RedAO= T EigKep= 1.10D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 5.85D-07 NBFU= 1009 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= 1122 1122 1122 1122 1122 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68482018823 -2061.76577465137 -0.080954463146 -2061.76565323382 0.000121417551 -2061.76652065311 -0.000867419290 -2061.76658193474 -0.000061281628 -2061.76658545666 -0.000003521917 -2061.76658639259 -0.000000935929 -2061.76658643942 -0.000000046828 -2061.76658644897 -0.000000009558 -2061.76658644956 -0.000000000587 -2061.76658644940 0.000000000158 -2061.76658644964 -0.000000000241 -2061.76658645 12 2.054993325459e+03 -9.446651150811e+03 3.039703963099e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5305726310 LenY= 5304402660 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. PT33742.900S Mon Sep 13 17:53:05 2021 GINC-DEPAZ14 PAULAPLA 13-Sep-2021 0 Single Point tetraconazoleCONF464 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7665864 RMSD=5.854e-09 Dipole=1.6748749,1.3531083,0.7845618 Quadrupole=2.3799227,-6.8694912,4.4895685,-2.9153333,2.2169621,1.9134472 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.7972777719 -0.6134984581 -2.3486880152 0 -4.9034095413 3.1336749809 -0.0205595537 0 4.0088760993 1.4062674592 -0.6168370739 0 3.9295302361 0.8558805368 1.4959928724 0 4.7771398618 -1.193430772 -1.2683545735 0 4.6977691323 -1.7380847516 0.8654464389 0 2.5650422611 -0.1957843291 0.0406467475 0 -0.9375495499 -2.2279559509 1.0398122085 0 -2.2110778561 -1.9908746938 1.4533196378 0 -2.0900617114 -3.9621574407 0.3588238298 0 0.1740095049 -0.2173478027 0.0841638393 0 0.1272525046 -1.2509469652 1.2292642589 0 1.4047767801 0.6763023644 0.2159647204 0 -1.0883144509 0.6221695077 0.021092594 0 -2.0275147233 0.5187519064 -1.0109739338 0 -1.3790112252 1.5311745423 1.0471590538 0 3.7705633638 0.3425688716 0.2258434298 0 -3.1946190827 1.2787429175 -1.0393015848 0 -2.5314036388 2.3067006669 1.0517180231 0 -0.888659766 -3.4026060393 0.386133829 0 -3.4292701344 2.167890081 -0.0002450817 0 4.8802689001 -0.6998001616 -0.001315334 0 -2.8611972308 -3.0587342567 1.0239818381 0 0.2890573428 -0.7674124884 -0.8501977663 0 1.0685792082 -1.7981763325 1.270166343 0 -0.0337226346 -0.7647496251 2.1919534317 0 1.4156128239 1.4345669211 -0.5674274065 0 1.4715766495 1.1531907186 1.1947327648 0 -0.692471478 1.6275103241 1.8801798818 0 -3.9013486392 1.1718015229 -1.8508545691 0 -2.7279672093 2.9981642038 1.8609250411 0 0.0212887086 -3.79746543 -0.0390705987 0 5.8706803611 -0.2676376857 0.1464198849 0 -3.9181392596 -3.190994135 1.1990534038