Gaussian 16 GINC-DEPAZ14 PAULAPLA Optimization tetraconazole CONF29 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-2635481/Gau-32636.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2635481/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF29/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization tetraconazole CONF29 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 1.735 1.7282 1.3594 1.3603 1.3515 1.3506 1.436 1.3297 1.3357 1.4427 1.3353 1.3092 1.3116 1.3467 1.5352 1.5233 1.5077 1.0911 1.0891 1.0899 1.0881 1.0919 1.394 1.3932 1.3863 1.3843 1.0823 1.5278 1.3832 1.0811 1.3841 1.081 1.0787 1.0912 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 119.2694 121.3419 109.7281 128.923 102.721 102.6089 111.687 111.0786 104.0664 113.5828 106.8778 108.9805 114.3754 107.6438 108.0421 109.2905 110.1252 107.0897 109.8206 105.7608 111.929 113.0411 109.5234 106.7271 122.0569 121.2905 116.6018 120.5502 116.9311 122.5171 122.3773 120.0032 117.6183 105.0351 112.1567 108.1694 112.5734 108.1463 110.4902 118.6626 120.4612 120.8761 118.9004 120.1206 120.9787 110.1283 123.0841 126.7837 119.1706 119.8972 120.9322 107.94 108.8257 109.53 108.8831 109.5968 111.9744 114.8119 121.8224 123.365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -103.4219 134.301 18.4517 -62.6741 55.5303 176.5553 179.4439 0.3275 -80.1602 158.1914 42.8556 98.7707 -22.8776 -138.2135 -0.4583 -179.7836 -179.4883 1.1865 -0.1002 179.5904 0.3652 179.6593 -0.1635 -179.8487 66.1068 -173.1532 -55.7754 -61.8239 58.9161 176.2939 -178.9481 -58.208 59.1697 179.9432 -62.2135 56.6453 -53.4787 64.3645 -176.7766 66.7401 -175.4167 -56.5578 -90.5978 86.7216 142.505 -40.1756 23.4829 -159.1978 -1.0159 178.5142 -178.4541 1.0761 -178.1095 2.2925 -0.6502 179.7517 178.8368 -1.1919 -0.7093 179.262 -0.1251 -179.9247 179.482 -0.3175 -63.836 178.7411 57.3911 -177.0944 65.4827 -55.8672 59.2833 -58.1396 -179.4896 179.8925 -0.1256 -0.0787 179.9032 -179.4893 0.5289 0.3084 -179.6733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2367.7848314595 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= 1.15D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.03D-07 NBFU= 586 Berny optimization. local minimum Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00397 0.00458 0.00552 0.00772 0.01122 0.01589 0.01644 0.01946 0.02224 0.02228 0.02258 0.02279 0.02291 0.02299 0.02304 0.02316 0.02612 0.02637 0.02745 0.03809 0.04848 0.05091 0.05225 0.05281 0.05384 0.05607 0.05845 0.05966 0.07564 0.08233 0.09072 0.09779 0.11468 0.13264 0.13882 0.15801 0.16000 0.16001 0.16008 0.16041 0.16051 0.17397 0.18274 0.19708 0.21299 0.21478 0.21902 0.22382 0.23258 0.23285 0.23946 0.24148 0.24485 0.24575 0.24823 0.24996 0.25288 0.25422 0.27023 0.28157 0.28666 0.29182 0.30387 0.31875 0.32347 0.33271 0.34473 0.34631 0.34848 0.34853 0.35177 0.35416 0.35523 0.35753 0.35873 0.35904 0.36182 0.36266 0.39908 0.43496 0.44238 0.46973 0.47835 0.48256 0.48385 0.49274 0.51417 0.52162 0.53333 0.54734 0.54946 0.56930 0.57664 0.61764 0.66919 -3.15601987e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 3.34277 3.33040 2.60939 2.60910 2.57769 2.57746 2.76550 2.51543 2.56992 2.75326 2.54201 2.49917 2.50547 2.57148 2.92465 2.88942 2.86804 2.06044 2.05942 2.06193 2.05248 2.06055 2.64616 2.64625 2.63090 2.62673 2.04576 2.90821 2.62353 2.04388 2.62502 2.04513 2.03879 2.06113 2.03996 2.05824 2.12477 1.91095 2.24512 1.79407 1.79654 1.93930 1.94272 1.83173 1.98552 1.85798 1.89748 1.98569 1.86614 1.88529 1.90915 1.92524 1.88924 1.91654 1.83110 1.91712 1.98158 1.92598 1.88882 2.13342 2.11544 2.03320 2.10755 2.03342 2.14219 2.13687 2.08657 2.05973 1.82430 1.96167 1.88227 1.97075 1.87828 1.94005 2.06429 2.10603 2.11287 2.07101 2.10375 2.10843 1.92376 2.14216 2.21726 2.07637 2.08811 2.11871 1.88131 1.90573 1.91462 1.90234 1.91485 1.94385 1.99941 2.12698 2.15678 -1.71920 2.42846 0.40191 -1.11274 0.94586 3.05877 3.08217 0.00827 -1.33527 2.83829 0.80844 1.72461 -0.38502 -2.41487 -0.00992 3.13239 -3.07781 0.06450 -0.00415 3.13268 0.00684 -3.13551 -0.00154 -3.13828 1.25465 -2.94317 -0.86700 -0.97760 1.10777 -3.09925 -3.02717 -0.94180 1.13437 3.12023 -1.11947 1.00443 -0.95407 1.08941 -3.06988 1.13529 -3.10441 -0.98051 -1.55921 1.52958 2.51689 -0.67751 0.45006 -2.74434 -0.02565 3.10748 -3.11677 0.01635 -3.10383 0.03351 -0.01214 3.12519 3.12420 -0.01652 -0.00926 3.13321 0.00109 3.14133 -3.13631 0.00393 -1.13543 3.09674 0.98164 -3.09459 1.13758 -0.97752 1.02226 -1.02876 3.13933 3.14084 -0.00278 -0.00163 3.13794 -3.13692 0.00672 0.00603 -3.13352 0.00001 0.00001 -0.00003 -0.00004 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -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 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 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-0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00007 -0.00001 0.00001 -0.00004 -0.00005 -0.00002 -0.00001 0.00002 0.00001 0.00005 0.00008 -0.00000 0.00003 -0.00006 -0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00035 0.00039 0.00040 -0.00041 -0.00040 -0.00038 0.00009 -0.00001 -0.00004 -0.00002 -0.00006 0.00009 0.00011 0.00007 -0.00000 -0.00004 -0.00012 -0.00015 0.00002 0.00000 0.00002 0.00005 -0.00003 -0.00000 0.00003 -0.00001 0.00007 0.00006 0.00002 0.00010 0.00007 0.00002 0.00010 0.00009 0.00010 0.00002 0.00007 0.00008 -0.00001 0.00002 0.00003 -0.00006 0.00008 0.00009 0.00013 0.00014 0.00015 0.00016 0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00005 -0.00001 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00009 -0.00008 -0.00008 -0.00013 -0.00013 -0.00013 -0.00015 -0.00015 -0.00015 -0.00002 -0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00004 0.00003 0.00003 0.00002 -0.00004 -0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00005 0.00006 -0.00001 0.00001 0.00003 -0.00002 -0.00000 0.00001 0.00004 -0.00005 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00000 0.00004 -0.00003 -0.00001 0.00004 0.00002 0.00003 -0.00005 -0.00004 -0.00003 0.00005 0.00006 -0.00011 -0.00012 -0.00005 -0.00012 -0.00013 -0.00006 0.00002 0.00004 0.00004 0.00005 -0.00013 0.00002 -0.00009 -0.00011 0.00014 -0.00001 -0.00000 -0.00001 -0.00004 -0.00006 -0.00007 -0.00010 -0.00003 -0.00004 -0.00007 0.00010 0.00013 0.00012 0.00012 0.00015 0.00014 0.00016 0.00019 0.00018 0.00010 0.00003 0.00006 -0.00000 0.00003 -0.00004 -0.00009 -0.00010 -0.00003 -0.00003 0.00007 0.00008 0.00001 0.00002 0.00003 0.00004 0.00003 0.00004 0.00002 0.00002 0.00001 0.00001 0.00007 0.00005 0.00006 0.00004 0.00001 0.00002 0.00006 0.00003 0.00004 0.00003 0.00000 0.00002 -0.00001 -0.00005 -0.00002 -0.00005 -0.00003 0.00003 0.00003 -0.00005 -0.00013 -0.00001 0.00000 -0.00007 0.00008 -0.00002 0.00003 -0.00005 -0.00003 -0.00004 -0.00003 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00005 0.00001 -0.00004 -0.00002 -0.00004 -0.00002 0.00003 0.00005 -0.00000 0.00010 0.00000 0.00001 -0.00006 -0.00003 -0.00002 -0.00003 0.00004 -0.00001 -0.00000 -0.00003 0.00003 -0.00000 0.00002 -0.00001 0.00004 -0.00005 0.00002 0.00000 0.00004 -0.00005 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00039 0.00040 0.00042 -0.00046 -0.00044 -0.00041 0.00014 0.00005 -0.00014 -0.00014 -0.00010 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00008 -0.00010 -0.00011 0.00002 -0.00008 -0.00006 0.00012 -0.00001 0.00002 -0.00002 0.00002 -0.00000 -0.00005 -0.00001 0.00003 -0.00001 0.00003 0.00020 0.00023 0.00014 0.00019 0.00023 0.00013 0.00018 0.00021 0.00012 0.00018 0.00012 0.00019 0.00014 0.00018 0.00012 -0.00008 -0.00007 -0.00003 -0.00002 0.00005 0.00003 0.00000 -0.00002 0.00003 0.00005 0.00002 0.00003 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00004 -0.00002 -0.00009 -0.00012 -0.00010 -0.00010 -0.00012 -0.00011 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 3.34280 3.33043 2.60934 2.60897 2.57768 2.57746 2.76544 2.51551 2.56990 2.75330 2.54196 2.49914 2.50543 2.57145 2.92462 2.88945 2.86804 2.06043 2.05941 2.06192 2.05247 2.06055 2.64615 2.64624 2.63090 2.62673 2.04576 2.90817 2.62352 2.04387 2.62500 2.04512 2.03879 2.06113 2.03996 2.05824 2.12476 1.91097 2.24512 1.79404 1.79653 1.93927 1.94271 1.83176 1.98557 1.85799 1.89744 1.98567 1.86610 1.88527 1.90918 1.92529 1.88924 1.91664 1.83110 1.91713 1.98152 1.92595 1.88880 2.13339 2.11549 2.03318 2.10755 2.03339 2.14222 2.13687 2.08659 2.05972 1.82434 1.96161 1.88229 1.97075 1.87832 1.94001 2.06425 2.10606 2.11288 2.07100 2.10376 2.10843 1.92376 2.14217 2.21726 2.07636 2.08809 2.11874 1.88132 1.90576 1.91458 1.90234 1.91482 1.94388 1.99943 2.12697 2.15678 -1.71881 2.42886 0.40234 -1.11320 0.94543 3.05836 3.08231 0.00832 -1.33541 2.83816 0.80833 1.72458 -0.38504 -2.41486 -0.00990 3.13239 -3.07789 0.06440 -0.00426 3.13270 0.00676 -3.13557 -0.00142 -3.13829 1.25467 -2.94319 -0.86698 -0.97761 1.10772 -3.09926 -3.02714 -0.94181 1.13440 3.12043 -1.11923 1.00457 -0.95388 1.08964 -3.06974 1.13547 -3.10420 -0.98039 -1.55903 1.52970 2.51709 -0.67737 0.45023 -2.74422 -0.02573 3.10741 -3.11681 0.01633 -3.10377 0.03354 -0.01214 3.12518 3.12424 -0.01647 -0.00924 3.13324 0.00110 3.14133 -3.13628 0.00396 -1.13544 3.09670 0.98162 -3.09468 1.13746 -0.97762 1.02217 -1.02888 3.13923 3.14085 -0.00278 -0.00163 3.13792 -3.13694 0.00671 0.00601 -3.13352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.001190 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.578013e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 1.7689 1.7624 1.3808 1.3807 1.3641 1.3639 1.4634 1.3311 1.3599 1.457 1.3452 1.3225 1.3258 1.3608 1.5477 1.529 1.5177 1.0903 1.0898 1.0911 1.0861 1.0904 1.4003 1.4003 1.3922 1.39 1.0826 1.539 1.3883 1.0816 1.3891 1.0822 1.0789 1.0907 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 34 117.9284 121.7401 109.4893 128.6358 102.7929 102.9342 111.1139 111.3099 104.9506 113.7621 106.4547 108.7177 113.7714 106.9221 108.0191 109.3864 110.3082 108.2454 109.8095 104.9142 109.8431 113.5364 110.3506 108.2215 122.2358 121.206 116.4936 120.7535 116.5066 122.7382 122.4339 119.5517 118.014 104.5245 112.3953 107.846 112.9154 107.6174 111.1569 118.2751 120.6665 121.0584 118.6601 120.5359 120.8039 110.2232 122.7369 127.0399 118.9673 119.6397 121.3929 107.7911 109.1906 109.6995 108.996 109.7129 111.3747 114.5576 121.8673 123.5746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -98.5031 139.1405 23.0279 -63.7554 54.194 175.2544 176.5953 0.4736 -76.5052 162.6222 46.3201 98.8128 -22.0599 -138.362 -0.5685 179.4727 -176.3455 3.6957 -0.2379 179.4892 0.3918 -179.6516 -0.0882 -179.8101 71.886 -168.6311 -49.6755 -56.0125 63.4704 -177.5741 -173.444 -53.9611 64.9944 178.7763 -64.1408 57.5498 -54.6645 62.4185 -175.891 65.0473 -177.8698 -56.1792 -89.3361 87.6382 144.2074 -38.8182 25.7863 -157.2394 -1.4694 178.0453 -178.578 0.9367 -177.8361 1.9199 -0.6956 179.0604 179.0036 -0.9464 -0.5303 179.5197 0.0622 179.985 -179.6974 0.2254 -65.0553 177.43 56.2439 -177.3068 65.1785 -56.0075 58.5713 -58.9433 179.8706 179.9571 -0.1593 -0.0931 179.7905 -179.7322 0.385 0.3452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0419237130 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 5.341577 0.000000 6.214003 8.791067 0.000000 4.409892 7.898259 2.158183 0.000000 6.627530 7.683827 2.747638 3.508679 0.000000 4.939263 6.597856 3.508367 2.763775 2.185279 0.000000 4.604825 6.599489 2.231462 2.237615 2.731677 2.722304 0.000000 4.781898 6.664427 5.845751 5.534042 7.024164 6.748901 4.380980 0.000000 5.930410 7.508101 5.644716 5.827611 6.960913 7.098371 4.488842 1.335717 0.000000 6.410768 6.763380 7.572960 7.517011 8.391071 8.320676 5.998215 2.169943 2.237697 0.000000 3.083791 6.034895 4.095058 3.225813 5.109335 4.420925 2.421973 2.503264 3.223405 4.455011 0.000000 3.691109 6.716974 5.160070 4.439779 6.519812 5.947778 3.789143 1.442731 2.422876 3.576796 1.535152 0.000000 4.425084 6.800665 2.860167 2.808613 4.103107 4.055728 1.436013 3.078729 3.162003 4.853718 1.523283 2.530886 0.000000 2.722516 4.527558 4.988387 4.049474 5.220597 4.297655 2.888308 3.017310 3.897015 4.439735 1.507691 2.508917 2.535977 0.000000 1.735003 3.972787 5.909209 4.550676 5.921392 4.524888 3.887360 4.043137 5.111455 5.359380 2.539155 3.364690 3.758238 1.393980 0.000000 3.989228 3.979732 5.401179 4.932388 5.211238 4.689548 3.208353 3.231599 3.837647 4.027568 2.529039 3.319869 2.982640 1.393195 2.371383 0.000000 5.059605 7.599927 1.359419 1.360271 2.343837 2.343971 1.329658 5.433315 5.514684 7.199816 3.308208 4.631905 2.386882 3.955003 4.722339 4.469652 0.000000 2.666628 2.688901 6.978583 5.697844 6.522142 5.082299 4.861388 4.993819 6.045968 5.876118 3.824393 4.576431 4.906009 2.437767 1.386321 2.764213 5.736911 0.000000 4.493712 2.699368 6.549211 6.013333 5.879751 5.236803 4.330633 4.345271 4.991704 4.664156 3.814368 4.537389 4.329955 2.433649 2.759785 1.384268 5.529957 2.407726 0.000000 5.153647 6.175809 7.027872 6.644934 7.901119 7.539828 5.353575 1.335298 2.184326 1.311588 3.460654 2.507032 4.194854 3.445451 4.242873 3.370933 6.506951 4.882281 4.125819 0.000000 3.957365 1.728163 7.244381 6.327870 6.490277 5.403115 5.029612 5.104308 5.979889 5.557933 4.306741 5.043732 5.119947 2.799432 2.382188 2.384046 6.073391 1.383242 1.384054 4.818346 0.000000 5.681215 7.594462 2.340426 2.340753 1.351535 1.350647 2.350424 6.699379 6.819931 8.323650 4.493802 5.942891 3.712652 4.742016 5.280292 5.088904 1.527830 6.029942 5.864960 7.648523 6.282304 0.000000 6.745033 7.511881 6.764102 7.020212 7.811253 8.020205 5.479631 2.065975 1.309186 1.346699 4.265186 3.454584 4.270914 4.594174 5.743250 4.216243 6.607466 6.453596 5.112126 2.074854 6.167141 7.810489 0.000000 2.560460 6.481973 4.025617 2.643623 5.194629 4.193738 2.686255 3.371643 4.135597 5.418370 1.091084 2.088385 2.115641 2.129241 2.645178 3.386253 3.162419 4.020293 4.547695 4.333233 4.783964 4.321954 5.246763 0.000000 3.181340 6.549998 6.014236 4.975432 7.262572 6.406538 4.569442 2.054295 3.265918 3.890492 2.155811 1.089105 3.462743 2.735401 3.146509 3.701480 5.355382 4.296136 4.717609 2.644046 4.952150 6.579814 4.093056 2.386766 0.000000 4.330733 7.783966 4.980626 4.379075 6.762678 6.321301 4.076493 2.059974 2.601545 4.162673 2.167045 1.089940 2.745454 3.451690 4.288771 4.286594 4.691670 5.570537 5.563788 3.258702 6.095187 6.128826 3.784446 2.406126 1.752654 0.000000 5.181804 6.773418 3.396398 3.809652 4.379835 4.696891 2.023612 2.837034 2.581275 4.235309 2.191322 2.835196 1.088127 2.868666 4.235808 2.820288 3.132264 5.220956 4.135243 3.843477 5.162953 4.310279 3.525033 3.051475 3.847297 3.131809 0.000000 4.951327 7.853742 2.553203 2.715907 4.505261 4.596901 2.103677 3.405691 3.305776 5.299466 2.150413 2.740256 1.091878 3.466227 4.592432 4.035103 2.522266 5.835034 5.398942 4.676064 6.155275 4.022285 4.547326 2.413862 3.704207 2.502430 1.749321 0.000000 4.868545 4.815119 5.090687 5.055598 5.035841 4.974038 3.059707 3.014682 3.240472 3.643722 2.740414 3.393196 2.699106 2.149532 3.363795 1.082333 4.388618 3.846153 2.115834 3.277536 3.352521 5.108081 3.562281 3.743663 4.028297 4.226550 2.163394 3.704591 0.000000 2.788960 2.840442 7.772464 6.302167 7.256581 5.606389 5.740843 5.894113 7.015890 6.771815 4.685830 5.379328 5.840421 3.412171 2.147137 3.845266 6.485074 1.081082 3.390170 5.733233 2.148703 6.673945 7.425604 4.700582 4.942757 6.330589 6.239415 6.714606 4.927228 0.000000 5.574690 2.859548 7.076415 6.804970 6.204432 5.856426 4.926917 4.891484 5.335641 4.803215 4.670335 5.318140 4.962818 3.406328 3.840771 2.141671 6.157537 3.390680 1.081042 4.550065 2.150471 6.408616 5.241490 5.489796 5.583385 6.318121 4.564008 6.029289 2.428631 4.288816 0.000000 4.703669 5.657022 7.599614 6.937029 8.328378 7.701388 5.791144 2.125850 3.211119 2.139702 3.717314 2.839080 4.744591 3.424707 3.870678 3.485997 6.923123 4.353931 4.000906 1.078727 4.401193 7.982865 3.132679 4.449345 2.563054 3.705267 4.558600 5.296851 3.706843 5.077161 4.527100 0.000000 6.302973 8.542912 2.617923 2.606849 2.000879 2.000926 3.296038 7.575595 7.681411 9.291765 5.320227 6.719924 4.552389 5.687317 6.132001 6.139212 2.184669 6.908513 6.919631 8.587173 7.260172 1.091234 8.732979 4.990342 7.328085 6.786542 5.218878 4.666714 6.172199 7.464911 7.485149 8.917353 0.000000 7.775911 8.268079 7.172351 7.702971 8.208234 8.665189 6.075217 3.105836 2.089999 2.139237 5.167675 4.439904 4.934195 5.521768 6.725450 5.011063 7.171294 7.396692 5.848493 3.116823 6.998640 8.346006 1.079051 6.156174 5.138367 4.649071 4.062859 5.133579 4.214749 8.393300 5.821423 4.145779 9.255984 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2247787 0.1696963 0.1262823 0 0 0 0 0 0 0 0 0 0 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 5.400508 0.000000 6.211549 8.898530 0.000000 4.324735 7.893579 2.183858 0.000000 6.703343 7.869826 2.787386 3.544438 0.000000 4.981534 6.696829 3.544986 2.780979 2.204060 0.000000 4.684678 6.684047 2.253686 2.260379 2.760928 2.760529 0.000000 4.739796 6.608876 5.933451 5.516225 7.157887 6.803726 4.455233 0.000000 5.908720 7.323332 5.781781 5.875709 7.060324 7.129215 4.523317 1.359944 0.000000 6.277128 6.518969 7.744312 7.516820 8.574888 8.358933 6.086818 2.190974 2.257562 0.000000 3.123530 6.086997 4.076105 3.144034 5.158919 4.444122 2.448712 2.517105 3.224600 4.462216 0.000000 3.716996 6.773578 5.136597 4.359395 6.581925 5.980778 3.824135 1.456964 2.461073 3.609755 1.547656 0.000000 4.483049 6.860422 2.882147 2.808682 4.165339 4.106793 1.463442 3.137339 3.197541 4.940030 1.529017 2.537319 0.000000 2.760992 4.569868 5.005962 3.976576 5.306840 4.331652 2.926444 2.981024 3.797943 4.346976 1.517700 2.530983 2.551748 0.000000 1.768920 4.009932 5.926555 4.474187 6.013992 4.567575 3.942559 3.974036 5.004977 5.188164 2.555663 3.381493 3.787970 1.400286 0.000000 4.033956 4.017444 5.453338 4.887586 5.327994 4.734113 3.237668 3.209175 3.679205 3.940778 2.542961 3.353046 2.992800 1.400335 2.381432 0.000000 5.058940 7.663283 1.380832 1.380677 2.368357 2.365417 1.331107 5.477872 5.577703 7.278932 3.277074 4.608305 2.395467 3.943846 4.719310 4.477346 0.000000 2.695469 2.720900 7.022983 5.640728 6.646622 5.143449 4.925373 4.912852 5.898149 5.648845 3.847370 4.599466 4.942489 2.451047 1.392212 2.779169 5.753991 0.000000 4.539349 2.730742 6.620805 5.978432 6.023207 5.295573 4.370248 4.300326 4.798193 4.501642 3.834415 4.572768 4.349282 2.445597 2.771691 1.390006 5.553206 2.422011 0.000000 5.035476 6.091443 7.145272 6.606585 8.082927 7.597278 5.455735 1.345176 2.208984 1.325839 3.478017 2.525788 4.281364 3.411172 4.128309 3.392918 6.564891 4.748933 4.106976 0.000000 3.991595 1.762370 7.306552 6.281991 6.632975 5.466738 5.080782 5.027948 5.789817 5.328400 4.324658 5.069008 5.145507 2.807517 2.386805 2.390366 6.095506 1.388311 1.389101 4.721723 0.000000 5.701233 7.710476 2.361689 2.358146 1.364053 1.363932 2.370435 6.768136 6.885538 8.419568 4.495746 5.951754 3.747745 4.769564 5.313463 5.141630 1.538960 6.089916 5.938775 7.736191 6.355292 0.000000 6.666278 7.227360 6.950830 7.068576 7.951431 8.046473 5.535042 2.096415 1.322506 1.360769 4.267687 3.498804 4.335021 4.473440 5.582738 4.038308 6.692450 6.229866 4.861910 2.101713 5.899560 7.896925 0.000000 2.607705 6.532438 3.949922 2.509607 5.184667 4.174989 2.687204 3.393607 4.179798 5.424241 1.090340 2.110632 2.114520 2.134088 2.665019 3.392104 3.086200 4.044688 4.561513 4.332887 4.799596 4.269334 5.277168 0.000000 3.191615 6.669877 5.947907 4.834876 7.314643 6.425163 4.602654 2.057845 3.305198 3.912758 2.168551 1.089798 3.466835 2.795321 3.194885 3.791110 5.300747 4.363546 4.819024 2.644572 5.038259 6.563262 4.134846 2.385665 0.000000 4.427688 7.843106 4.910304 4.327531 6.774785 6.352755 4.076864 2.072874 2.656370 4.208461 2.181277 1.091124 2.707179 3.475271 4.340239 4.288887 4.651377 5.620922 5.575781 3.278761 6.122554 6.116645 3.848740 2.473704 1.767145 0.000000 5.231553 6.812278 3.458960 3.820866 4.461439 4.742375 2.034577 2.923997 2.602091 4.368753 2.200885 2.858934 1.086123 2.875251 4.251777 2.817961 3.154640 5.240608 4.138134 3.984936 5.170798 4.357715 3.601872 3.053879 3.881808 3.087212 0.000000 5.009711 7.914723 2.517526 2.715705 4.511812 4.619314 2.100940 3.509867 3.446429 5.451865 2.164824 2.761416 1.090395 3.486633 4.625167 4.050570 2.500361 5.873135 5.421330 4.795817 6.182552 4.015058 4.712548 2.421559 3.700899 2.481099 1.763312 0.000000 4.908899 4.856168 5.151906 5.023337 5.155805 5.018445 3.072956 3.025494 3.081471 3.645033 2.744104 3.419165 2.693440 2.151341 3.371310 1.082571 4.398891 3.861498 2.125471 3.375772 3.362549 5.164516 3.422551 3.738096 4.106583 4.196279 2.148910 3.706310 0.000000 2.810242 2.866670 7.814472 6.246778 7.380848 5.672656 5.810910 5.802373 6.870818 6.515655 4.710143 5.398608 5.881233 3.426432 2.155013 3.860728 6.505696 1.081576 3.404418 5.568451 2.155588 6.735960 7.192529 4.730359 4.998656 6.391487 6.261930 6.757078 4.943072 0.000000 5.621440 2.878592 7.169508 6.786393 6.365781 5.920825 4.965413 4.864220 5.131960 4.665696 4.694676 5.360451 4.984623 3.422005 3.853906 2.152201 6.193435 3.403206 1.082235 4.572698 2.154194 6.497318 4.979673 5.505614 5.694713 6.323631 4.570777 6.054110 2.448453 4.300323 0.000000 4.556890 5.690113 7.684150 6.853598 8.524232 7.767755 5.907766 2.131463 3.235660 2.155253 3.742884 2.848399 4.834586 3.449665 3.791764 3.618512 6.964443 4.281572 4.118975 1.078880 4.415487 8.066086 3.159838 4.431744 2.547651 3.708848 4.714357 5.391205 3.902731 4.952711 4.700282 0.000000 6.275718 8.649997 2.616024 2.609937 2.013282 2.013340 3.306933 7.617452 7.747690 9.372152 5.289890 6.688680 4.568238 5.688087 6.134080 6.175947 2.186683 6.943579 6.982205 8.641161 7.317702 1.090705 8.823024 4.899281 7.255683 6.739694 5.255913 4.637661 6.217458 7.500852 7.569670 8.950262 0.000000 7.691227 7.892775 7.394269 7.780373 8.335927 8.674527 6.112947 3.137284 2.102808 2.154469 5.162965 4.486314 4.990316 5.374200 6.538938 4.777949 7.267726 7.127998 5.520622 3.144197 6.663071 8.432647 1.079500 6.188623 5.184444 4.722766 4.116455 5.312284 4.009792 8.115834 5.456507 4.173944 9.362412 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2316711 0.1639288 0.1255029 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= 605 604 604 604 605 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 2349.5608946321 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 -0.0418902474 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 2354.8260956593 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 -0.0423857539 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 2354.3311102971 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 -0.0422941671 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 2354.8102600604 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 -0.0423357569 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 2355.5983585268 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 -0.0423681859 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 2355.5851811947 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 -0.0423516270 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 2355.7473053217 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 -0.0423548200 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 2355.9303762862 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 -0.0423640194 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 2355.9670023820 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 -0.0423648770 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 2356.0431457020 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 -0.0423675833 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= 1.20D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.49D-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= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24594208217 -2061.40809618945 -0.162154107281 -2061.65771535454 -0.249619165090 -2061.66948707214 -0.011771717603 -2061.67731105910 -0.007823986954 -2061.67772605083 -0.000414991735 -2061.67777252556 -0.000046474726 -2061.67777491920 -0.000002393638 -2061.67777519749 -0.000000278296 -2061.67777524723 -0.000000049737 -2061.67777524863 -0.000000001402 -2061.67777524917 -0.000000000534 -2061.67777524922 -0.000000000053 -2061.67777524932 -0.000000000096 -2061.67777524942 -0.000000000101 -2061.67777525 15 2.056103835989e+03 -9.602172100945e+03 3.116650589334e+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. 5.80955872e-01 4.02251344e-01 1.24085992e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 0.002276827 0.000081652 -0.015099686 -0.008449277 0.011912526 0.005036676 0.009359763 -0.010711623 0.003556332 -0.001046809 -0.000201790 -0.014314301 0.001906307 0.000898412 0.011104520 -0.006224280 0.009072771 -0.003261113 0.000483325 0.008508845 0.006660906 -0.000362784 0.005465291 -0.010233336 0.015903160 -0.008855962 0.003704423 -0.012213951 -0.000920634 0.009369002 0.001903624 0.000389995 -0.002726893 0.001757935 -0.000909170 -0.009165338 -0.005610803 -0.012158944 -0.000075267 0.001236357 -0.001004774 0.000901310 -0.001439764 0.000612488 0.006223922 0.001414056 -0.002584254 0.004586350 -0.004233343 0.002497784 0.003345471 -0.001751295 0.003652227 -0.003184650 -0.000351326 -0.000752171 0.004995204 -0.009305892 0.009431041 -0.010285953 0.004205772 -0.006108084 -0.002457675 0.006434009 -0.001250006 -0.004198618 -0.000055126 -0.009643686 0.014653092 0.001430907 0.001034054 0.001109911 -0.001167063 0.000682980 0.000062334 0.000887385 -0.001194826 0.000617913 -0.000074691 0.001251384 -0.000049930 0.002639790 0.001830799 -0.000169398 0.000418820 -0.000904934 -0.000546029 -0.000274634 0.000382621 -0.000367048 -0.000558305 0.000655533 0.000888843 0.000602717 0.000448981 -0.000474126 0.000071326 -0.001264580 -0.000725357 0.000187264 -0.000343946 0.000518506 0.015903160 0.005570474 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.68220361107 -2061.68220473964 -0.000001128564 -2061.68220473734 0.000000002297 -2061.68220475475 -0.000000017412 -2061.68220475568 -0.000000000927 -2061.68220475561 0.000000000074 -2061.68220475554 0.000000000061 -2061.68220475565 -0.000000000102 -2061.68220476 8 2.055412519123e+03 -9.578218898062e+03 3.105125951938e+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) PT85707.500S Mon Sep 13 09:14:49 2021 6.26664497e-01 6.24700297e-01 1.23436251e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6822048 5.989E-9 1.343E-5 -2.9090844,-2.8295641,5.7386484,-1.7502263,2.3280349,2.8794667 C01 [X(C13H11Cl2F4N3O1)] 0.51353 -0.6962826 -1.2482336 0.000007782 0.000004659 -0.000012773 -0.000006400 0.000010202 0.000002283 -0.000018460 0.000016552 0.000005369 0.000003846 -0.000002844 0.000047258 0.000001125 -0.000002383 0.000001851 0.000005518 -0.000002700 0.000004720 -0.000009461 -0.000013467 0.000017586 -0.000043183 0.000002119 0.000018959 -0.000019894 -0.000003099 0.000013053 0.000020284 0.000005512 -0.000014246 -0.000002365 0.000001899 0.000002660 0.000015492 0.000007571 0.000000410 -0.000001970 0.000006655 0.000000037 0.000002649 -0.000003319 -0.000007650 0.000003448 -0.000010591 0.000023916 0.000000407 0.000000520 -0.000005721 0.000036854 -0.000010195 -0.000050136 -0.000005855 0.000018736 -0.000015162 -0.000010883 0.000012446 0.000001007 0.000028700 -0.000012323 0.000010357 0.000018119 -0.000022653 -0.000003728 -0.000014032 -0.000012472 0.000012822 -0.000002424 0.000014921 -0.000044355 0.000002489 -0.000000801 0.000001129 0.000000392 -0.000003219 -0.000001723 -0.000004343 0.000000544 -0.000004120 -0.000003972 -0.000002047 -0.000002449 -0.000000162 0.000000400 0.000001028 -0.000002859 0.000000356 0.000002157 0.000004691 -0.000001575 0.000001267 -0.000000324 -0.000000002 -0.000004366 -0.000004806 0.000001077 -0.000006840 0.000004361 -0.000000231 0.000008065 -0.000004764 -0.000000249 -0.000002664 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 CONF29 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 CONF29 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/CONF29/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 1.7689 1.7624 1.3808 1.3807 1.3641 1.3639 1.4634 1.3311 1.3599 1.457 1.3452 1.3225 1.3258 1.3608 1.5477 1.529 1.5177 1.0903 1.0898 1.0911 1.0861 1.0904 1.4003 1.4003 1.3922 1.39 1.0826 1.539 1.3883 1.0816 1.3891 1.0822 1.0789 1.0907 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 34 117.9284 121.7401 109.4893 128.6358 102.7929 102.9342 111.1139 111.3099 104.9506 113.7621 106.4547 108.7177 113.7714 106.9221 108.0191 109.3864 110.3082 108.2454 109.8095 104.9142 109.8431 113.5364 110.3506 108.2215 122.2358 121.206 116.4936 120.7535 116.5066 122.7382 122.4339 119.5517 118.014 104.5245 112.3953 107.846 112.9154 107.6174 111.1569 118.2751 120.6665 121.0584 118.6601 120.5359 120.8039 110.2232 122.7369 127.0399 118.9673 119.6397 121.3929 107.7911 109.1906 109.6995 108.996 109.7129 111.3747 114.5576 121.8673 123.5746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -98.5031 139.1405 23.0279 -63.7554 54.194 175.2544 176.5953 0.4736 -76.5052 162.6222 46.3201 98.8128 -22.0599 -138.362 -0.5685 179.4727 -176.3455 3.6957 -0.2379 179.4892 0.3918 -179.6516 -0.0882 -179.8101 71.886 -168.6311 -49.6755 -56.0125 63.4704 -177.5741 -173.444 -53.9611 64.9944 178.7763 -64.1408 57.5498 -54.6645 62.4185 -175.891 65.0473 -177.8698 -56.1792 -89.3361 87.6382 144.2074 -38.8182 25.7863 -157.2394 -1.4694 178.0453 -178.578 0.9367 -177.8361 1.9199 -0.6956 179.0604 179.0036 -0.9464 -0.5303 179.5197 0.0622 179.985 -179.6974 0.2254 -65.0553 177.43 56.2439 -177.3068 65.1785 -56.0075 58.5713 -58.9433 179.8706 179.9571 -0.1593 -0.0931 179.7905 -179.7322 0.385 0.3452 -179.5376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00266 0.00318 0.00417 0.00453 0.00473 0.00620 0.00942 0.01117 0.01533 0.01689 0.01727 0.02082 0.02266 0.02342 0.02485 0.02736 0.02929 0.03102 0.03682 0.04093 0.04510 0.04586 0.04840 0.05232 0.05397 0.05818 0.05822 0.06471 0.07008 0.07323 0.08388 0.09307 0.10044 0.10304 0.10971 0.11456 0.11738 0.11994 0.12078 0.12621 0.13654 0.14971 0.15043 0.15441 0.16415 0.17671 0.18078 0.18372 0.19196 0.19576 0.20207 0.20711 0.21200 0.21500 0.22135 0.22899 0.23436 0.24110 0.24747 0.24857 0.25337 0.25512 0.26283 0.26963 0.27544 0.30016 0.31442 0.32051 0.33086 0.33381 0.33475 0.33926 0.34109 0.34453 0.34593 0.34953 0.35323 0.35697 0.36263 0.36391 0.36883 0.36985 0.37237 0.37292 0.39453 0.40382 0.42569 0.43172 0.44234 0.44725 0.46535 0.48499 0.49840 0.50626 0.52001 0.55636 Angle between quadratic step and forces= 75.24 degrees. 1 2 0.00040022 0.00000016 0.00000006 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 3.34277 3.33040 2.60939 2.60910 2.57769 2.57746 2.76550 2.51543 2.56992 2.75326 2.54201 2.49917 2.50547 2.57148 2.92465 2.88942 2.86804 2.06044 2.05942 2.06193 2.05248 2.06055 2.64616 2.64625 2.63090 2.62673 2.04576 2.90821 2.62353 2.04388 2.62502 2.04513 2.03879 2.06113 2.03996 2.05824 2.12477 1.91095 2.24512 1.79407 1.79654 1.93930 1.94272 1.83173 1.98552 1.85798 1.89748 1.98569 1.86614 1.88529 1.90915 1.92524 1.88924 1.91654 1.83110 1.91712 1.98158 1.92598 1.88882 2.13342 2.11544 2.03320 2.10755 2.03342 2.14219 2.13687 2.08657 2.05973 1.82430 1.96167 1.88227 1.97075 1.87828 1.94005 2.06429 2.10603 2.11287 2.07101 2.10375 2.10843 1.92376 2.14216 2.21726 2.07637 2.08811 2.11871 1.88131 1.90573 1.91462 1.90234 1.91485 1.94385 1.99941 2.12698 2.15678 -1.71920 2.42846 0.40191 -1.11274 0.94586 3.05877 3.08217 0.00827 -1.33527 2.83829 0.80844 1.72461 -0.38502 -2.41487 -0.00992 3.13239 -3.07781 0.06450 -0.00415 3.13268 0.00684 -3.13551 -0.00154 -3.13828 1.25465 -2.94317 -0.86700 -0.97760 1.10777 -3.09925 -3.02717 -0.94180 1.13437 3.12023 -1.11947 1.00443 -0.95407 1.08941 -3.06988 1.13529 -3.10441 -0.98051 -1.55921 1.52958 2.51689 -0.67751 0.45006 -2.74434 -0.02565 3.10748 -3.11677 0.01635 -3.10383 0.03351 -0.01214 3.12519 3.12420 -0.01652 -0.00926 3.13321 0.00109 3.14133 -3.13631 0.00393 -1.13543 3.09674 0.98164 -3.09459 1.13758 -0.97752 1.02226 -1.02876 3.13933 3.14084 -0.00278 -0.00163 3.13794 -3.13692 0.00672 0.00603 -3.13352 0.00001 0.00001 -0.00003 -0.00004 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -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 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 -0.00008 -0.00020 -0.00001 -0.00000 -0.00006 0.00011 -0.00000 0.00003 -0.00007 -0.00006 -0.00003 -0.00005 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00006 -0.00006 0.00001 0.00007 0.00004 0.00000 -0.00000 -0.00003 -0.00002 0.00003 0.00006 -0.00005 0.00013 -0.00001 -0.00000 -0.00007 -0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00000 -0.00005 0.00005 -0.00000 0.00002 -0.00002 0.00007 -0.00006 0.00001 0.00000 0.00006 -0.00007 -0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00005 0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00056 0.00057 0.00059 -0.00061 -0.00056 -0.00053 0.00003 0.00001 -0.00028 -0.00030 -0.00022 -0.00025 -0.00027 -0.00019 0.00001 0.00007 -0.00001 0.00005 -0.00002 0.00002 -0.00003 -0.00009 0.00003 -0.00001 0.00002 0.00001 -0.00000 0.00003 0.00001 0.00001 0.00005 0.00004 0.00003 0.00036 0.00039 0.00030 0.00028 0.00032 0.00022 0.00035 0.00039 0.00030 0.00025 0.00016 0.00033 0.00024 0.00023 0.00014 -0.00020 -0.00017 -0.00012 -0.00008 0.00014 0.00012 0.00005 0.00003 0.00008 0.00010 0.00005 0.00006 0.00002 0.00001 0.00003 0.00003 0.00009 0.00006 0.00009 -0.00002 -0.00005 -0.00002 -0.00002 -0.00005 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00006 -0.00005 -0.00006 -0.00005 0.00008 0.00008 -0.00008 -0.00020 -0.00001 -0.00000 -0.00006 0.00011 -0.00000 0.00003 -0.00007 -0.00006 -0.00003 -0.00005 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00006 -0.00006 0.00001 0.00007 0.00004 0.00000 -0.00000 -0.00003 -0.00002 0.00003 0.00006 -0.00005 0.00013 -0.00001 -0.00000 -0.00007 -0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00000 -0.00005 0.00005 -0.00000 0.00002 -0.00002 0.00007 -0.00006 0.00001 0.00000 0.00006 -0.00007 -0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00005 0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00056 0.00057 0.00059 -0.00061 -0.00056 -0.00053 0.00003 0.00001 -0.00028 -0.00030 -0.00022 -0.00025 -0.00027 -0.00019 0.00001 0.00007 -0.00001 0.00005 -0.00002 0.00002 -0.00003 -0.00009 0.00003 -0.00001 0.00002 0.00001 -0.00000 0.00003 0.00001 0.00001 0.00005 0.00004 0.00003 0.00036 0.00039 0.00030 0.00028 0.00032 0.00022 0.00035 0.00039 0.00030 0.00025 0.00016 0.00033 0.00024 0.00023 0.00014 -0.00020 -0.00017 -0.00012 -0.00008 0.00014 0.00012 0.00005 0.00003 0.00008 0.00010 0.00005 0.00006 0.00002 0.00001 0.00003 0.00003 0.00009 0.00006 0.00009 -0.00002 -0.00005 -0.00002 -0.00002 -0.00005 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00006 -0.00005 -0.00006 -0.00005 3.34285 3.33048 2.60931 2.60890 2.57767 2.57746 2.76545 2.51554 2.56992 2.75329 2.54194 2.49912 2.50544 2.57143 2.92464 2.88943 2.86801 2.06044 2.05942 2.06192 2.05247 2.06056 2.64614 2.64625 2.63091 2.62674 2.04577 2.90819 2.62353 2.04387 2.62499 2.04512 2.03880 2.06115 2.03997 2.05824 2.12476 1.91096 2.24512 1.79404 1.79653 1.93924 1.94266 1.83174 1.98559 1.85803 1.89748 1.98568 1.86612 1.88527 1.90918 1.92530 1.88919 1.91667 1.83109 1.91712 1.98151 1.92594 1.88881 2.13340 2.11547 2.03318 2.10754 2.03338 2.14224 2.13687 2.08659 2.05971 1.82436 1.96161 1.88228 1.97075 1.87834 1.93999 2.06423 2.10606 2.11290 2.07100 2.10374 2.10844 1.92376 2.14219 2.21723 2.07636 2.08808 2.11875 1.88132 1.90576 1.91460 1.90234 1.91482 1.94387 1.99943 2.12696 2.15678 -1.71864 2.42903 0.40251 -1.11335 0.94530 3.05823 3.08220 0.00827 -1.33555 2.83799 0.80822 1.72436 -0.38529 -2.41506 -0.00991 3.13246 -3.07782 0.06455 -0.00418 3.13269 0.00681 -3.13560 -0.00151 -3.13828 1.25467 -2.94316 -0.86700 -0.97757 1.10778 -3.09925 -3.02712 -0.94176 1.13439 3.12059 -1.11907 1.00474 -0.95379 1.08972 -3.06965 1.13564 -3.10403 -0.98022 -1.55896 1.52974 2.51723 -0.67727 0.45029 -2.74420 -0.02585 3.10731 -3.11689 0.01627 -3.10369 0.03362 -0.01209 3.12522 3.12428 -0.01642 -0.00921 3.13327 0.00110 3.14134 -3.13628 0.00397 -1.13534 3.09680 0.98173 -3.09461 1.13753 -0.97754 1.02224 -1.02881 3.13931 3.14087 -0.00276 -0.00161 3.13794 -3.13698 0.00667 0.00597 -3.13357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.001730 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.308377e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 1.7689 1.7624 1.3808 1.3807 1.3641 1.3639 1.4634 1.3311 1.3599 1.457 1.3452 1.3225 1.3258 1.3608 1.5477 1.529 1.5177 1.0903 1.0898 1.0911 1.0861 1.0904 1.4003 1.4003 1.3922 1.39 1.0826 1.539 1.3883 1.0816 1.3891 1.0822 1.0789 1.0907 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 34 117.9284 121.7401 109.4893 128.6358 102.7929 102.9342 111.1139 111.3099 104.9506 113.7621 106.4547 108.7177 113.7714 106.9221 108.0191 109.3864 110.3082 108.2454 109.8095 104.9142 109.8431 113.5364 110.3506 108.2215 122.2358 121.206 116.4936 120.7535 116.5066 122.7382 122.4339 119.5517 118.014 104.5245 112.3953 107.846 112.9154 107.6174 111.1569 118.2751 120.6665 121.0584 118.6601 120.5359 120.8039 110.2232 122.7369 127.0399 118.9673 119.6397 121.3929 107.7911 109.1906 109.6995 108.996 109.7129 111.3747 114.5576 121.8673 123.5746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -98.5031 139.1405 23.0279 -63.7554 54.194 175.2544 176.5953 0.4736 -76.5052 162.6222 46.3201 98.8128 -22.0599 -138.362 -0.5685 179.4727 -176.3455 3.6957 -0.2379 179.4892 0.3918 -179.6516 -0.0882 -179.8101 71.886 -168.6311 -49.6755 -56.0125 63.4704 -177.5741 -173.444 -53.9611 64.9944 178.7763 -64.1408 57.5498 -54.6645 62.4185 -175.891 65.0473 -177.8698 -56.1792 -89.3361 87.6382 144.2074 -38.8182 25.7863 -157.2394 -1.4694 178.0453 -178.578 0.9367 -177.8361 1.9199 -0.6956 179.0604 179.0036 -0.9464 -0.5303 179.5197 0.0622 179.985 -179.6974 0.2254 -65.0553 177.43 56.2439 -177.3068 65.1785 -56.0075 58.5713 -58.9433 179.8706 179.9571 -0.1593 -0.0931 179.7905 -179.7322 0.385 0.3452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2356.0431457020 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 -0.0423675833 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.400508 0.000000 6.211549 8.898530 0.000000 4.324735 7.893579 2.183858 0.000000 6.703343 7.869826 2.787386 3.544438 0.000000 4.981534 6.696829 3.544986 2.780979 2.204060 0.000000 4.684678 6.684047 2.253686 2.260379 2.760928 2.760529 0.000000 4.739796 6.608876 5.933451 5.516225 7.157887 6.803726 4.455233 0.000000 5.908720 7.323332 5.781781 5.875709 7.060324 7.129215 4.523317 1.359944 0.000000 6.277128 6.518969 7.744312 7.516820 8.574888 8.358933 6.086818 2.190974 2.257562 0.000000 3.123530 6.086997 4.076105 3.144034 5.158919 4.444122 2.448712 2.517105 3.224600 4.462216 0.000000 3.716996 6.773578 5.136597 4.359395 6.581925 5.980778 3.824135 1.456964 2.461073 3.609755 1.547656 0.000000 4.483049 6.860422 2.882147 2.808682 4.165339 4.106793 1.463442 3.137339 3.197541 4.940030 1.529017 2.537319 0.000000 2.760992 4.569868 5.005962 3.976576 5.306840 4.331652 2.926444 2.981024 3.797943 4.346976 1.517700 2.530983 2.551748 0.000000 1.768920 4.009932 5.926555 4.474187 6.013992 4.567575 3.942559 3.974036 5.004977 5.188164 2.555663 3.381493 3.787970 1.400286 0.000000 4.033956 4.017444 5.453338 4.887586 5.327994 4.734113 3.237668 3.209175 3.679205 3.940778 2.542961 3.353046 2.992800 1.400335 2.381432 0.000000 5.058940 7.663283 1.380832 1.380677 2.368357 2.365417 1.331107 5.477872 5.577703 7.278932 3.277074 4.608305 2.395467 3.943846 4.719310 4.477346 0.000000 2.695469 2.720900 7.022983 5.640728 6.646622 5.143449 4.925373 4.912852 5.898149 5.648845 3.847370 4.599466 4.942489 2.451047 1.392212 2.779169 5.753991 0.000000 4.539349 2.730742 6.620805 5.978432 6.023207 5.295573 4.370248 4.300326 4.798193 4.501642 3.834415 4.572768 4.349282 2.445597 2.771691 1.390006 5.553206 2.422011 0.000000 5.035476 6.091443 7.145272 6.606585 8.082927 7.597278 5.455735 1.345176 2.208984 1.325839 3.478017 2.525788 4.281364 3.411172 4.128309 3.392918 6.564891 4.748933 4.106976 0.000000 3.991595 1.762370 7.306552 6.281991 6.632975 5.466738 5.080782 5.027948 5.789817 5.328400 4.324658 5.069008 5.145507 2.807517 2.386805 2.390366 6.095506 1.388311 1.389101 4.721723 0.000000 5.701233 7.710476 2.361689 2.358146 1.364053 1.363932 2.370435 6.768136 6.885538 8.419568 4.495746 5.951754 3.747745 4.769564 5.313463 5.141630 1.538960 6.089916 5.938775 7.736191 6.355292 0.000000 6.666278 7.227360 6.950830 7.068576 7.951431 8.046473 5.535042 2.096415 1.322506 1.360769 4.267687 3.498804 4.335021 4.473440 5.582738 4.038308 6.692450 6.229866 4.861910 2.101713 5.899560 7.896925 0.000000 2.607705 6.532438 3.949922 2.509607 5.184667 4.174989 2.687204 3.393607 4.179798 5.424241 1.090340 2.110632 2.114520 2.134088 2.665019 3.392104 3.086200 4.044688 4.561513 4.332887 4.799596 4.269334 5.277168 0.000000 3.191615 6.669877 5.947907 4.834876 7.314643 6.425163 4.602654 2.057845 3.305198 3.912758 2.168551 1.089798 3.466835 2.795321 3.194885 3.791110 5.300747 4.363546 4.819024 2.644572 5.038259 6.563262 4.134846 2.385665 0.000000 4.427688 7.843106 4.910304 4.327531 6.774785 6.352755 4.076864 2.072874 2.656370 4.208461 2.181277 1.091124 2.707179 3.475271 4.340239 4.288887 4.651377 5.620922 5.575781 3.278761 6.122554 6.116645 3.848740 2.473704 1.767145 0.000000 5.231553 6.812278 3.458960 3.820866 4.461439 4.742375 2.034577 2.923997 2.602091 4.368753 2.200885 2.858934 1.086123 2.875251 4.251777 2.817961 3.154640 5.240608 4.138134 3.984936 5.170798 4.357715 3.601872 3.053879 3.881808 3.087212 0.000000 5.009711 7.914723 2.517526 2.715705 4.511812 4.619314 2.100940 3.509867 3.446429 5.451865 2.164824 2.761416 1.090395 3.486633 4.625167 4.050570 2.500361 5.873135 5.421330 4.795817 6.182552 4.015058 4.712548 2.421559 3.700899 2.481099 1.763312 0.000000 4.908899 4.856168 5.151906 5.023337 5.155805 5.018445 3.072956 3.025494 3.081471 3.645033 2.744104 3.419165 2.693440 2.151341 3.371310 1.082571 4.398891 3.861498 2.125471 3.375772 3.362549 5.164516 3.422551 3.738096 4.106583 4.196279 2.148910 3.706310 0.000000 2.810242 2.866670 7.814472 6.246778 7.380848 5.672656 5.810910 5.802373 6.870818 6.515655 4.710143 5.398608 5.881233 3.426432 2.155013 3.860728 6.505696 1.081576 3.404418 5.568451 2.155588 6.735960 7.192529 4.730359 4.998656 6.391487 6.261930 6.757078 4.943072 0.000000 5.621440 2.878592 7.169508 6.786393 6.365781 5.920825 4.965413 4.864220 5.131960 4.665696 4.694676 5.360451 4.984623 3.422005 3.853906 2.152201 6.193435 3.403206 1.082235 4.572698 2.154194 6.497318 4.979673 5.505614 5.694713 6.323631 4.570777 6.054110 2.448453 4.300323 0.000000 4.556890 5.690113 7.684150 6.853598 8.524232 7.767755 5.907766 2.131463 3.235660 2.155253 3.742884 2.848399 4.834586 3.449665 3.791764 3.618512 6.964443 4.281572 4.118975 1.078880 4.415487 8.066086 3.159838 4.431744 2.547651 3.708848 4.714357 5.391205 3.902731 4.952711 4.700282 0.000000 6.275718 8.649997 2.616024 2.609937 2.013282 2.013340 3.306933 7.617452 7.747690 9.372152 5.289890 6.688680 4.568238 5.688087 6.134080 6.175947 2.186683 6.943579 6.982205 8.641161 7.317702 1.090705 8.823024 4.899281 7.255683 6.739694 5.255913 4.637661 6.217458 7.500852 7.569670 8.950262 0.000000 7.691227 7.892775 7.394269 7.780373 8.335927 8.674527 6.112947 3.137284 2.102808 2.154469 5.162965 4.486314 4.990316 5.374200 6.538938 4.777949 7.267726 7.127998 5.520622 3.144197 6.663071 8.432647 1.079500 6.188623 5.184444 4.722766 4.116455 5.312284 4.009792 8.115834 5.456507 4.173944 9.362412 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2316711 0.1639288 0.1255029 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= 1.20D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.49D-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= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68220475579 -2061.68220475571 0.000000000079 -2061.68220476 2 2.055412518677e+03 -9.578218898317e+03 3.105125952639e+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. 10532 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= 800000000 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= 1.89D+02 4.78D+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= 4.12D+01 1.47D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.28D-01 5.12D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 1.59D-03 3.25D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 4.07D-06 1.56D-04. 101 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 8.28D-09 6.85D-06. 52 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.32D-11 2.89D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 1.82D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 666 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.446 37.498 261.321 29.663 -14.183 269.530 280.938 49.200 286.806 34.561 -20.573 321.621 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82829S Mon Sep 13 10:01:14 2021 6.26664603e-01 6.24700432e-01 1.23436248e+00 2.51445517e+02 3.74984312e+01 2.61320877e+02 2.96631418e+01 -1.41826252e+01 2.69530030e+02 -8.2954 -6.7334 -0.0022 -0.0019 0.0017 10.4608 19.5212 22.5530 28.3120 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 19.4729 22.4077 28.0695 32.4975 45.4381 54.7301 74.0548 85.1891 97.3261 131.0822 144.7533 160.8539 171.5810 190.8138 212.6556 220.3297 254.3836 326.3078 343.8415 351.0017 366.3912 392.2694 399.5779 418.5233 426.0453 462.0947 518.2987 524.4711 558.4809 576.7122 579.3493 604.1031 636.6372 657.3916 685.3200 693.0653 718.6605 725.7148 764.0485 806.6586 825.9835 846.8714 874.8281 879.8278 905.2715 914.5906 949.0126 975.0635 986.3017 993.3711 1007.9137 1020.7867 1033.6771 1055.8522 1057.3064 1074.9533 1104.9958 1120.0401 1132.4513 1145.4557 1179.0793 1198.6648 1229.0643 1239.6787 1270.2418 1289.2141 1294.5410 1304.1576 1318.7865 1331.9924 1339.9067 1357.8610 1373.9628 1395.5968 1404.2451 1414.5430 1425.2948 1435.7261 1475.7834 1482.4884 1504.5775 1517.3737 1532.2993 1596.2261 1625.5558 3078.5949 3093.2506 3097.2382 3133.9836 3135.5298 3168.4177 3193.0317 3210.4143 3211.5261 3248.1154 3260.2337 13.4633 13.8194 10.8613 9.5909 9.1367 6.5035 10.3089 7.0749 7.2706 10.9954 10.1774 5.7879 6.4006 9.2287 18.4100 11.4184 3.8908 5.9417 7.1008 12.6026 4.2073 4.0665 5.9974 4.6788 5.7178 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-0.000012483 0.000012823 -0.000002425 0.000014923 -0.000044361 0.000002487 -0.000000801 0.000001131 0.000000393 -0.000003219 -0.000001723 -0.000004344 0.000000544 -0.000004120 -0.000003971 -0.000002046 -0.000002450 -0.000000163 0.000000402 0.000001029 -0.000002860 0.000000357 0.000002156 0.000004690 -0.000001575 0.000001267 -0.000000324 -0.000000001 -0.000004366 -0.000004805 0.000001077 -0.000006840 0.000004362 -0.000000229 0.000008064 -0.000004764 -0.000000249 -0.000002665 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/CONF29/ #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 CONF29 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 2356.0431457020 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 -0.0423675833 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400508 0.000000 6.211549 8.898530 0.000000 4.324735 7.893579 2.183858 0.000000 6.703343 7.869826 2.787386 3.544438 0.000000 4.981534 6.696829 3.544986 2.780979 2.204060 0.000000 4.684678 6.684047 2.253686 2.260379 2.760928 2.760529 0.000000 4.739796 6.608876 5.933451 5.516225 7.157887 6.803726 4.455233 0.000000 5.908720 7.323332 5.781781 5.875709 7.060324 7.129215 4.523317 1.359944 0.000000 6.277128 6.518969 7.744312 7.516820 8.574888 8.358933 6.086818 2.190974 2.257562 0.000000 3.123530 6.086997 4.076105 3.144034 5.158919 4.444122 2.448712 2.517105 3.224600 4.462216 0.000000 3.716996 6.773578 5.136597 4.359395 6.581925 5.980778 3.824135 1.456964 2.461073 3.609755 1.547656 0.000000 4.483049 6.860422 2.882147 2.808682 4.165339 4.106793 1.463442 3.137339 3.197541 4.940030 1.529017 2.537319 0.000000 2.760992 4.569868 5.005962 3.976576 5.306840 4.331652 2.926444 2.981024 3.797943 4.346976 1.517700 2.530983 2.551748 0.000000 1.768920 4.009932 5.926555 4.474187 6.013992 4.567575 3.942559 3.974036 5.004977 5.188164 2.555663 3.381493 3.787970 1.400286 0.000000 4.033956 4.017444 5.453338 4.887586 5.327994 4.734113 3.237668 3.209175 3.679205 3.940778 2.542961 3.353046 2.992800 1.400335 2.381432 0.000000 5.058940 7.663283 1.380832 1.380677 2.368357 2.365417 1.331107 5.477872 5.577703 7.278932 3.277074 4.608305 2.395467 3.943846 4.719310 4.477346 0.000000 2.695469 2.720900 7.022983 5.640728 6.646622 5.143449 4.925373 4.912852 5.898149 5.648845 3.847370 4.599466 4.942489 2.451047 1.392212 2.779169 5.753991 0.000000 4.539349 2.730742 6.620805 5.978432 6.023207 5.295573 4.370248 4.300326 4.798193 4.501642 3.834415 4.572768 4.349282 2.445597 2.771691 1.390006 5.553206 2.422011 0.000000 5.035476 6.091443 7.145272 6.606585 8.082927 7.597278 5.455735 1.345176 2.208984 1.325839 3.478017 2.525788 4.281364 3.411172 4.128309 3.392918 6.564891 4.748933 4.106976 0.000000 3.991595 1.762370 7.306552 6.281991 6.632975 5.466738 5.080782 5.027948 5.789817 5.328400 4.324658 5.069008 5.145507 2.807517 2.386805 2.390366 6.095506 1.388311 1.389101 4.721723 0.000000 5.701233 7.710476 2.361689 2.358146 1.364053 1.363932 2.370435 6.768136 6.885538 8.419568 4.495746 5.951754 3.747745 4.769564 5.313463 5.141630 1.538960 6.089916 5.938775 7.736191 6.355292 0.000000 6.666278 7.227360 6.950830 7.068576 7.951431 8.046473 5.535042 2.096415 1.322506 1.360769 4.267687 3.498804 4.335021 4.473440 5.582738 4.038308 6.692450 6.229866 4.861910 2.101713 5.899560 7.896925 0.000000 2.607705 6.532438 3.949922 2.509607 5.184667 4.174989 2.687204 3.393607 4.179798 5.424241 1.090340 2.110632 2.114520 2.134088 2.665019 3.392104 3.086200 4.044688 4.561513 4.332887 4.799596 4.269334 5.277168 0.000000 3.191615 6.669877 5.947907 4.834876 7.314643 6.425163 4.602654 2.057845 3.305198 3.912758 2.168551 1.089798 3.466835 2.795321 3.194885 3.791110 5.300747 4.363546 4.819024 2.644572 5.038259 6.563262 4.134846 2.385665 0.000000 4.427688 7.843106 4.910304 4.327531 6.774785 6.352755 4.076864 2.072874 2.656370 4.208461 2.181277 1.091124 2.707179 3.475271 4.340239 4.288887 4.651377 5.620922 5.575781 3.278761 6.122554 6.116645 3.848740 2.473704 1.767145 0.000000 5.231553 6.812278 3.458960 3.820866 4.461439 4.742375 2.034577 2.923997 2.602091 4.368753 2.200885 2.858934 1.086123 2.875251 4.251777 2.817961 3.154640 5.240608 4.138134 3.984936 5.170798 4.357715 3.601872 3.053879 3.881808 3.087212 0.000000 5.009711 7.914723 2.517526 2.715705 4.511812 4.619314 2.100940 3.509867 3.446429 5.451865 2.164824 2.761416 1.090395 3.486633 4.625167 4.050570 2.500361 5.873135 5.421330 4.795817 6.182552 4.015058 4.712548 2.421559 3.700899 2.481099 1.763312 0.000000 4.908899 4.856168 5.151906 5.023337 5.155805 5.018445 3.072956 3.025494 3.081471 3.645033 2.744104 3.419165 2.693440 2.151341 3.371310 1.082571 4.398891 3.861498 2.125471 3.375772 3.362549 5.164516 3.422551 3.738096 4.106583 4.196279 2.148910 3.706310 0.000000 2.810242 2.866670 7.814472 6.246778 7.380848 5.672656 5.810910 5.802373 6.870818 6.515655 4.710143 5.398608 5.881233 3.426432 2.155013 3.860728 6.505696 1.081576 3.404418 5.568451 2.155588 6.735960 7.192529 4.730359 4.998656 6.391487 6.261930 6.757078 4.943072 0.000000 5.621440 2.878592 7.169508 6.786393 6.365781 5.920825 4.965413 4.864220 5.131960 4.665696 4.694676 5.360451 4.984623 3.422005 3.853906 2.152201 6.193435 3.403206 1.082235 4.572698 2.154194 6.497318 4.979673 5.505614 5.694713 6.323631 4.570777 6.054110 2.448453 4.300323 0.000000 4.556890 5.690113 7.684150 6.853598 8.524232 7.767755 5.907766 2.131463 3.235660 2.155253 3.742884 2.848399 4.834586 3.449665 3.791764 3.618512 6.964443 4.281572 4.118975 1.078880 4.415487 8.066086 3.159838 4.431744 2.547651 3.708848 4.714357 5.391205 3.902731 4.952711 4.700282 0.000000 6.275718 8.649997 2.616024 2.609937 2.013282 2.013340 3.306933 7.617452 7.747690 9.372152 5.289890 6.688680 4.568238 5.688087 6.134080 6.175947 2.186683 6.943579 6.982205 8.641161 7.317702 1.090705 8.823024 4.899281 7.255683 6.739694 5.255913 4.637661 6.217458 7.500852 7.569670 8.950262 0.000000 7.691227 7.892775 7.394269 7.780373 8.335927 8.674527 6.112947 3.137284 2.102808 2.154469 5.162965 4.486314 4.990316 5.374200 6.538938 4.777949 7.267726 7.127998 5.520622 3.144197 6.663071 8.432647 1.079500 6.188623 5.184444 4.722766 4.116455 5.312284 4.009792 8.115834 5.456507 4.173944 9.362412 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2316711 0.1639288 0.1255029 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= 1.20D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.49D-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= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68220475573 -2061.68220475561 0.000000000126 -2061.68220476 2 2.055412518819e+03 -9.578218899537e+03 3.105125953717e+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. PT1430S Mon Sep 13 10:02:08 2021 GINC-DEPAZ14 PAULAPLA 13-Sep-2021 0 Wavefunction tetraconazole CONF29 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6822048 RMSD=4.360e-10 Dipole=0.5135301,-0.6962827,-1.2482336 Quadrupole=-2.9090844,-2.8295644,5.7386488,-1.7502257,2.3280344,2.8794661 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.9031523815 0.9478277288 -2.8556818375 0 -3.3095090516 3.4910139106 1.256147826 0 4.1016708043 -1.2882455558 0.0658010724 0 3.032699769 -0.2792230347 -1.5492557006 0 4.1824925391 1.0951430418 1.5088702723 0 3.096210624 2.1060343807 -0.1208446033 0 2.0825307368 -0.385717409 0.4989513548 0 -1.6416754854 -2.7758152353 -0.0175955719 0 -1.1525834437 -3.5035565227 1.0219371054 0 -3.3347896839 -3.0272292041 1.3500753861 0 0.1117026442 -1.1258194782 -0.7517581871 0 -0.7878145756 -2.3326653364 -1.1118003808 0 1.2337157624 -1.5399738058 0.2008464343 0 -0.7124293022 0.0468936705 -0.2527950027 0 -1.2268777113 1.0201954026 -1.1181429682 0 -1.0492460766 0.1733566425 1.1005345625 0 3.2191659033 -0.2554071772 -0.181435107 0 -2.0170219289 2.0781121965 -0.6768504009 0 -1.8391709256 1.2125649182 1.5782184016 0 -2.9393309929 -2.4969269049 0.201058519 0 -2.3116728661 2.1585826349 0.6774435571 0 3.9281136538 1.0647912798 0.169089799 0 -2.205585118 -3.6298762941 1.8120330748 0 0.5912027407 -0.8428096451 -1.6892154136 0 -1.4454366128 -2.060223679 -1.9370086696 0 -0.1766489494 -3.1796963936 -1.4273421617 0 0.8772796402 -1.8820842142 1.1680988598 0 1.8332037574 -2.3355957736 -0.2425056603 0 -0.6908066369 -0.5607883637 1.8108240569 0 -2.3905761894 2.8158674086 -1.3739736786 0 -2.0808783043 1.2804191612 2.6309316422 0 -3.536368095 -1.9203712829 -0.4882250144 0 4.861271861 1.1741659321 -0.3848871536 0 -2.1576000585 -4.1743997677 2.742899555 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/CONF29/ #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 CONF29 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 2356.0431457020 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 -0.0423675833 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400508 0.000000 6.211549 8.898530 0.000000 4.324735 7.893579 2.183858 0.000000 6.703343 7.869826 2.787386 3.544438 0.000000 4.981534 6.696829 3.544986 2.780979 2.204060 0.000000 4.684678 6.684047 2.253686 2.260379 2.760928 2.760529 0.000000 4.739796 6.608876 5.933451 5.516225 7.157887 6.803726 4.455233 0.000000 5.908720 7.323332 5.781781 5.875709 7.060324 7.129215 4.523317 1.359944 0.000000 6.277128 6.518969 7.744312 7.516820 8.574888 8.358933 6.086818 2.190974 2.257562 0.000000 3.123530 6.086997 4.076105 3.144034 5.158919 4.444122 2.448712 2.517105 3.224600 4.462216 0.000000 3.716996 6.773578 5.136597 4.359395 6.581925 5.980778 3.824135 1.456964 2.461073 3.609755 1.547656 0.000000 4.483049 6.860422 2.882147 2.808682 4.165339 4.106793 1.463442 3.137339 3.197541 4.940030 1.529017 2.537319 0.000000 2.760992 4.569868 5.005962 3.976576 5.306840 4.331652 2.926444 2.981024 3.797943 4.346976 1.517700 2.530983 2.551748 0.000000 1.768920 4.009932 5.926555 4.474187 6.013992 4.567575 3.942559 3.974036 5.004977 5.188164 2.555663 3.381493 3.787970 1.400286 0.000000 4.033956 4.017444 5.453338 4.887586 5.327994 4.734113 3.237668 3.209175 3.679205 3.940778 2.542961 3.353046 2.992800 1.400335 2.381432 0.000000 5.058940 7.663283 1.380832 1.380677 2.368357 2.365417 1.331107 5.477872 5.577703 7.278932 3.277074 4.608305 2.395467 3.943846 4.719310 4.477346 0.000000 2.695469 2.720900 7.022983 5.640728 6.646622 5.143449 4.925373 4.912852 5.898149 5.648845 3.847370 4.599466 4.942489 2.451047 1.392212 2.779169 5.753991 0.000000 4.539349 2.730742 6.620805 5.978432 6.023207 5.295573 4.370248 4.300326 4.798193 4.501642 3.834415 4.572768 4.349282 2.445597 2.771691 1.390006 5.553206 2.422011 0.000000 5.035476 6.091443 7.145272 6.606585 8.082927 7.597278 5.455735 1.345176 2.208984 1.325839 3.478017 2.525788 4.281364 3.411172 4.128309 3.392918 6.564891 4.748933 4.106976 0.000000 3.991595 1.762370 7.306552 6.281991 6.632975 5.466738 5.080782 5.027948 5.789817 5.328400 4.324658 5.069008 5.145507 2.807517 2.386805 2.390366 6.095506 1.388311 1.389101 4.721723 0.000000 5.701233 7.710476 2.361689 2.358146 1.364053 1.363932 2.370435 6.768136 6.885538 8.419568 4.495746 5.951754 3.747745 4.769564 5.313463 5.141630 1.538960 6.089916 5.938775 7.736191 6.355292 0.000000 6.666278 7.227360 6.950830 7.068576 7.951431 8.046473 5.535042 2.096415 1.322506 1.360769 4.267687 3.498804 4.335021 4.473440 5.582738 4.038308 6.692450 6.229866 4.861910 2.101713 5.899560 7.896925 0.000000 2.607705 6.532438 3.949922 2.509607 5.184667 4.174989 2.687204 3.393607 4.179798 5.424241 1.090340 2.110632 2.114520 2.134088 2.665019 3.392104 3.086200 4.044688 4.561513 4.332887 4.799596 4.269334 5.277168 0.000000 3.191615 6.669877 5.947907 4.834876 7.314643 6.425163 4.602654 2.057845 3.305198 3.912758 2.168551 1.089798 3.466835 2.795321 3.194885 3.791110 5.300747 4.363546 4.819024 2.644572 5.038259 6.563262 4.134846 2.385665 0.000000 4.427688 7.843106 4.910304 4.327531 6.774785 6.352755 4.076864 2.072874 2.656370 4.208461 2.181277 1.091124 2.707179 3.475271 4.340239 4.288887 4.651377 5.620922 5.575781 3.278761 6.122554 6.116645 3.848740 2.473704 1.767145 0.000000 5.231553 6.812278 3.458960 3.820866 4.461439 4.742375 2.034577 2.923997 2.602091 4.368753 2.200885 2.858934 1.086123 2.875251 4.251777 2.817961 3.154640 5.240608 4.138134 3.984936 5.170798 4.357715 3.601872 3.053879 3.881808 3.087212 0.000000 5.009711 7.914723 2.517526 2.715705 4.511812 4.619314 2.100940 3.509867 3.446429 5.451865 2.164824 2.761416 1.090395 3.486633 4.625167 4.050570 2.500361 5.873135 5.421330 4.795817 6.182552 4.015058 4.712548 2.421559 3.700899 2.481099 1.763312 0.000000 4.908899 4.856168 5.151906 5.023337 5.155805 5.018445 3.072956 3.025494 3.081471 3.645033 2.744104 3.419165 2.693440 2.151341 3.371310 1.082571 4.398891 3.861498 2.125471 3.375772 3.362549 5.164516 3.422551 3.738096 4.106583 4.196279 2.148910 3.706310 0.000000 2.810242 2.866670 7.814472 6.246778 7.380848 5.672656 5.810910 5.802373 6.870818 6.515655 4.710143 5.398608 5.881233 3.426432 2.155013 3.860728 6.505696 1.081576 3.404418 5.568451 2.155588 6.735960 7.192529 4.730359 4.998656 6.391487 6.261930 6.757078 4.943072 0.000000 5.621440 2.878592 7.169508 6.786393 6.365781 5.920825 4.965413 4.864220 5.131960 4.665696 4.694676 5.360451 4.984623 3.422005 3.853906 2.152201 6.193435 3.403206 1.082235 4.572698 2.154194 6.497318 4.979673 5.505614 5.694713 6.323631 4.570777 6.054110 2.448453 4.300323 0.000000 4.556890 5.690113 7.684150 6.853598 8.524232 7.767755 5.907766 2.131463 3.235660 2.155253 3.742884 2.848399 4.834586 3.449665 3.791764 3.618512 6.964443 4.281572 4.118975 1.078880 4.415487 8.066086 3.159838 4.431744 2.547651 3.708848 4.714357 5.391205 3.902731 4.952711 4.700282 0.000000 6.275718 8.649997 2.616024 2.609937 2.013282 2.013340 3.306933 7.617452 7.747690 9.372152 5.289890 6.688680 4.568238 5.688087 6.134080 6.175947 2.186683 6.943579 6.982205 8.641161 7.317702 1.090705 8.823024 4.899281 7.255683 6.739694 5.255913 4.637661 6.217458 7.500852 7.569670 8.950262 0.000000 7.691227 7.892775 7.394269 7.780373 8.335927 8.674527 6.112947 3.137284 2.102808 2.154469 5.162965 4.486314 4.990316 5.374200 6.538938 4.777949 7.267726 7.127998 5.520622 3.144197 6.663071 8.432647 1.079500 6.188623 5.184444 4.722766 4.116455 5.312284 4.009792 8.115834 5.456507 4.173944 9.362412 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2316711 0.1639288 0.1255029 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= 1.20D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.49D-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= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68220475573 -2061.68220476 1 2.055412518886e+03 -9.578218899135e+03 3.105125953248e+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 5.0071 247.62 0.0081 0.000 93 95 -0.12957 93 96 0.37966 94 95 0.55229 94 96 0.16515 -2061.49819677 2 Singlet-A 5.5331 224.08 0.1241 0.000 93 95 -0.31822 94 95 -0.19696 94 96 0.58563 3 Singlet-A 5.6778 218.37 0.0001 0.000 94 97 -0.14089 94 98 0.67883 4 Singlet-A 5.9115 209.73 0.0943 0.000 92 95 0.58016 93 95 -0.28459 93 96 -0.13322 94 97 0.19873 5 Singlet-A 5.9437 208.60 0.0224 0.000 92 95 -0.22100 92 96 0.15919 93 96 -0.17410 94 97 0.59564 94 98 0.12893 6 Singlet-A 5.9827 207.24 0.0319 0.000 92 95 0.11897 92 96 0.60641 93 96 -0.21900 94 95 0.11285 94 97 -0.20068 7 Singlet-A 5.9921 206.91 0.0005 0.000 93 97 -0.13791 93 98 0.66147 8 Singlet-A 6.1280 202.32 0.4123 0.000 92 96 -0.29748 93 95 0.35032 93 96 -0.33191 94 95 0.26571 94 96 0.25036 9 Singlet-A 6.1442 201.79 0.5019 0.000 92 95 0.29065 93 95 0.37728 93 96 0.34705 94 95 -0.19950 94 96 0.20431 94 97 0.15918 10 Singlet-A 6.2984 196.85 0.0013 0.000 91 95 0.14819 91 96 -0.13071 91 97 0.48713 93 97 -0.34407 94 99 0.25315 PT37471.300S Mon Sep 13 10:23:09 2021 GINC-DEPAZ14 PAULAPLA 13-Sep-2021 0 Electronic spectrum tetraconazole CONF29 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6822048 RMSD=3.868e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.9031523815 0.9478277288 -2.8556818375 0 -3.3095090516 3.4910139106 1.256147826 0 4.1016708043 -1.2882455558 0.0658010724 0 3.032699769 -0.2792230347 -1.5492557006 0 4.1824925391 1.0951430418 1.5088702723 0 3.096210624 2.1060343807 -0.1208446033 0 2.0825307368 -0.385717409 0.4989513548 0 -1.6416754854 -2.7758152353 -0.0175955719 0 -1.1525834437 -3.5035565227 1.0219371054 0 -3.3347896839 -3.0272292041 1.3500753861 0 0.1117026442 -1.1258194782 -0.7517581871 0 -0.7878145756 -2.3326653364 -1.1118003808 0 1.2337157624 -1.5399738058 0.2008464343 0 -0.7124293022 0.0468936705 -0.2527950027 0 -1.2268777113 1.0201954026 -1.1181429682 0 -1.0492460766 0.1733566425 1.1005345625 0 3.2191659033 -0.2554071772 -0.181435107 0 -2.0170219289 2.0781121965 -0.6768504009 0 -1.8391709256 1.2125649182 1.5782184016 0 -2.9393309929 -2.4969269049 0.201058519 0 -2.3116728661 2.1585826349 0.6774435571 0 3.9281136538 1.0647912798 0.169089799 0 -2.205585118 -3.6298762941 1.8120330748 0 0.5912027407 -0.8428096451 -1.6892154136 0 -1.4454366128 -2.060223679 -1.9370086696 0 -0.1766489494 -3.1796963936 -1.4273421617 0 0.8772796402 -1.8820842142 1.1680988598 0 1.8332037574 -2.3355957736 -0.2425056603 0 -0.6908066369 -0.5607883637 1.8108240569 0 -2.3905761894 2.8158674086 -1.3739736786 0 -2.0808783043 1.2804191612 2.6309316422 0 -3.536368095 -1.9203712829 -0.4882250144 0 4.861271861 1.1741659321 -0.3848871536 0 -2.1576000585 -4.1743997677 2.742899555 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/CONF29/ #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 CONF29 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 2356.0431457020 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 -0.0423675833 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400508 0.000000 6.211549 8.898530 0.000000 4.324735 7.893579 2.183858 0.000000 6.703343 7.869826 2.787386 3.544438 0.000000 4.981534 6.696829 3.544986 2.780979 2.204060 0.000000 4.684678 6.684047 2.253686 2.260379 2.760928 2.760529 0.000000 4.739796 6.608876 5.933451 5.516225 7.157887 6.803726 4.455233 0.000000 5.908720 7.323332 5.781781 5.875709 7.060324 7.129215 4.523317 1.359944 0.000000 6.277128 6.518969 7.744312 7.516820 8.574888 8.358933 6.086818 2.190974 2.257562 0.000000 3.123530 6.086997 4.076105 3.144034 5.158919 4.444122 2.448712 2.517105 3.224600 4.462216 0.000000 3.716996 6.773578 5.136597 4.359395 6.581925 5.980778 3.824135 1.456964 2.461073 3.609755 1.547656 0.000000 4.483049 6.860422 2.882147 2.808682 4.165339 4.106793 1.463442 3.137339 3.197541 4.940030 1.529017 2.537319 0.000000 2.760992 4.569868 5.005962 3.976576 5.306840 4.331652 2.926444 2.981024 3.797943 4.346976 1.517700 2.530983 2.551748 0.000000 1.768920 4.009932 5.926555 4.474187 6.013992 4.567575 3.942559 3.974036 5.004977 5.188164 2.555663 3.381493 3.787970 1.400286 0.000000 4.033956 4.017444 5.453338 4.887586 5.327994 4.734113 3.237668 3.209175 3.679205 3.940778 2.542961 3.353046 2.992800 1.400335 2.381432 0.000000 5.058940 7.663283 1.380832 1.380677 2.368357 2.365417 1.331107 5.477872 5.577703 7.278932 3.277074 4.608305 2.395467 3.943846 4.719310 4.477346 0.000000 2.695469 2.720900 7.022983 5.640728 6.646622 5.143449 4.925373 4.912852 5.898149 5.648845 3.847370 4.599466 4.942489 2.451047 1.392212 2.779169 5.753991 0.000000 4.539349 2.730742 6.620805 5.978432 6.023207 5.295573 4.370248 4.300326 4.798193 4.501642 3.834415 4.572768 4.349282 2.445597 2.771691 1.390006 5.553206 2.422011 0.000000 5.035476 6.091443 7.145272 6.606585 8.082927 7.597278 5.455735 1.345176 2.208984 1.325839 3.478017 2.525788 4.281364 3.411172 4.128309 3.392918 6.564891 4.748933 4.106976 0.000000 3.991595 1.762370 7.306552 6.281991 6.632975 5.466738 5.080782 5.027948 5.789817 5.328400 4.324658 5.069008 5.145507 2.807517 2.386805 2.390366 6.095506 1.388311 1.389101 4.721723 0.000000 5.701233 7.710476 2.361689 2.358146 1.364053 1.363932 2.370435 6.768136 6.885538 8.419568 4.495746 5.951754 3.747745 4.769564 5.313463 5.141630 1.538960 6.089916 5.938775 7.736191 6.355292 0.000000 6.666278 7.227360 6.950830 7.068576 7.951431 8.046473 5.535042 2.096415 1.322506 1.360769 4.267687 3.498804 4.335021 4.473440 5.582738 4.038308 6.692450 6.229866 4.861910 2.101713 5.899560 7.896925 0.000000 2.607705 6.532438 3.949922 2.509607 5.184667 4.174989 2.687204 3.393607 4.179798 5.424241 1.090340 2.110632 2.114520 2.134088 2.665019 3.392104 3.086200 4.044688 4.561513 4.332887 4.799596 4.269334 5.277168 0.000000 3.191615 6.669877 5.947907 4.834876 7.314643 6.425163 4.602654 2.057845 3.305198 3.912758 2.168551 1.089798 3.466835 2.795321 3.194885 3.791110 5.300747 4.363546 4.819024 2.644572 5.038259 6.563262 4.134846 2.385665 0.000000 4.427688 7.843106 4.910304 4.327531 6.774785 6.352755 4.076864 2.072874 2.656370 4.208461 2.181277 1.091124 2.707179 3.475271 4.340239 4.288887 4.651377 5.620922 5.575781 3.278761 6.122554 6.116645 3.848740 2.473704 1.767145 0.000000 5.231553 6.812278 3.458960 3.820866 4.461439 4.742375 2.034577 2.923997 2.602091 4.368753 2.200885 2.858934 1.086123 2.875251 4.251777 2.817961 3.154640 5.240608 4.138134 3.984936 5.170798 4.357715 3.601872 3.053879 3.881808 3.087212 0.000000 5.009711 7.914723 2.517526 2.715705 4.511812 4.619314 2.100940 3.509867 3.446429 5.451865 2.164824 2.761416 1.090395 3.486633 4.625167 4.050570 2.500361 5.873135 5.421330 4.795817 6.182552 4.015058 4.712548 2.421559 3.700899 2.481099 1.763312 0.000000 4.908899 4.856168 5.151906 5.023337 5.155805 5.018445 3.072956 3.025494 3.081471 3.645033 2.744104 3.419165 2.693440 2.151341 3.371310 1.082571 4.398891 3.861498 2.125471 3.375772 3.362549 5.164516 3.422551 3.738096 4.106583 4.196279 2.148910 3.706310 0.000000 2.810242 2.866670 7.814472 6.246778 7.380848 5.672656 5.810910 5.802373 6.870818 6.515655 4.710143 5.398608 5.881233 3.426432 2.155013 3.860728 6.505696 1.081576 3.404418 5.568451 2.155588 6.735960 7.192529 4.730359 4.998656 6.391487 6.261930 6.757078 4.943072 0.000000 5.621440 2.878592 7.169508 6.786393 6.365781 5.920825 4.965413 4.864220 5.131960 4.665696 4.694676 5.360451 4.984623 3.422005 3.853906 2.152201 6.193435 3.403206 1.082235 4.572698 2.154194 6.497318 4.979673 5.505614 5.694713 6.323631 4.570777 6.054110 2.448453 4.300323 0.000000 4.556890 5.690113 7.684150 6.853598 8.524232 7.767755 5.907766 2.131463 3.235660 2.155253 3.742884 2.848399 4.834586 3.449665 3.791764 3.618512 6.964443 4.281572 4.118975 1.078880 4.415487 8.066086 3.159838 4.431744 2.547651 3.708848 4.714357 5.391205 3.902731 4.952711 4.700282 0.000000 6.275718 8.649997 2.616024 2.609937 2.013282 2.013340 3.306933 7.617452 7.747690 9.372152 5.289890 6.688680 4.568238 5.688087 6.134080 6.175947 2.186683 6.943579 6.982205 8.641161 7.317702 1.090705 8.823024 4.899281 7.255683 6.739694 5.255913 4.637661 6.217458 7.500852 7.569670 8.950262 0.000000 7.691227 7.892775 7.394269 7.780373 8.335927 8.674527 6.112947 3.137284 2.102808 2.154469 5.162965 4.486314 4.990316 5.374200 6.538938 4.777949 7.267726 7.127998 5.520622 3.144197 6.663071 8.432647 1.079500 6.188623 5.184444 4.722766 4.116455 5.312284 4.009792 8.115834 5.456507 4.173944 9.362412 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2316711 0.1639288 0.1255029 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= 1.32D-06 NBF= 1012 NBsUse= 1008 1.00D-06 EigRej= 9.51D-07 NBFU= 1008 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= 1134 1134 1134 1134 1134 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68527211783 -2061.76595294080 -0.080680822964 -2061.76583965202 0.000113288779 -2061.76670066000 -0.000861007979 -2061.76675878120 -0.000058121203 -2061.76676206955 -0.000003288349 -2061.76676280293 -0.000000733379 -2061.76676285199 -0.000000049061 -2061.76676285911 -0.000000007119 -2061.76676285978 -0.000000000668 -2061.76676285992 -0.000000000143 -2061.76676285982 0.000000000103 -2061.76676286 12 2.054997773750e+03 -9.578446742433e+03 3.105683983578e+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. PT36018.700S Mon Sep 13 10:43:19 2021 GINC-DEPAZ14 PAULAPLA 13-Sep-2021 0 Single Point tetraconazoleCONF29 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7667629 RMSD=4.223e-09 Dipole=0.5098617,-0.6712413,-1.2197516 Quadrupole=-2.9793725,-2.7606043,5.7399768,-1.6481037,2.4656658,2.8883026 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.9031523815 0.9478277288 -2.8556818375 0 -3.3095090516 3.4910139106 1.256147826 0 4.1016708043 -1.2882455558 0.0658010724 0 3.032699769 -0.2792230347 -1.5492557006 0 4.1824925391 1.0951430418 1.5088702723 0 3.096210624 2.1060343807 -0.1208446033 0 2.0825307368 -0.385717409 0.4989513548 0 -1.6416754854 -2.7758152353 -0.0175955719 0 -1.1525834437 -3.5035565227 1.0219371054 0 -3.3347896839 -3.0272292041 1.3500753861 0 0.1117026442 -1.1258194782 -0.7517581871 0 -0.7878145756 -2.3326653364 -1.1118003808 0 1.2337157624 -1.5399738058 0.2008464343 0 -0.7124293022 0.0468936705 -0.2527950027 0 -1.2268777113 1.0201954026 -1.1181429682 0 -1.0492460766 0.1733566425 1.1005345625 0 3.2191659033 -0.2554071772 -0.181435107 0 -2.0170219289 2.0781121965 -0.6768504009 0 -1.8391709256 1.2125649182 1.5782184016 0 -2.9393309929 -2.4969269049 0.201058519 0 -2.3116728661 2.1585826349 0.6774435571 0 3.9281136538 1.0647912798 0.169089799 0 -2.205585118 -3.6298762941 1.8120330748 0 0.5912027407 -0.8428096451 -1.6892154136 0 -1.4454366128 -2.060223679 -1.9370086696 0 -0.1766489494 -3.1796963936 -1.4273421617 0 0.8772796402 -1.8820842142 1.1680988598 0 1.8332037574 -2.3355957736 -0.2425056603 0 -0.6908066369 -0.5607883637 1.8108240569 0 -2.3905761894 2.8158674086 -1.3739736786 0 -2.0808783043 1.2804191612 2.6309316422 0 -3.536368095 -1.9203712829 -0.4882250144 0 4.861271861 1.1741659321 -0.3848871536 0 -2.1576000585 -4.1743997677 2.742899555