Gaussian 16 GINC-CIBELES2-307 PAULAPLA Optimization tetraconazole CONF52 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-2637063/Gau-8955.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2637063/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF52/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 CONF52 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 1.7338 1.7269 1.3571 1.3583 1.3512 1.3508 1.4374 1.334 1.3356 1.442 1.3353 1.3091 1.311 1.347 1.5377 1.5257 1.5082 1.0919 1.0891 1.0889 1.0917 1.0877 1.3956 1.3936 1.3854 1.3849 1.0818 1.5286 1.3841 1.0811 1.3832 1.081 1.079 1.0907 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 118.8069 121.6611 109.7013 128.5233 102.7298 102.5857 113.3212 110.1702 105.5488 112.0256 106.9673 108.4368 113.1653 107.478 108.6793 109.4863 110.8921 106.8941 109.4288 111.7774 105.1436 110.0869 112.8003 107.5356 121.7629 121.5927 116.5633 120.4613 117.045 122.4921 122.3767 120.1742 117.4491 105.2135 112.4671 109.8619 111.9083 108.4518 108.8309 118.7285 120.4435 120.8278 118.9415 120.0835 120.9743 110.171 123.0281 126.7985 119.1888 119.917 120.8941 107.8573 108.9134 109.5686 108.6845 109.6326 112.0854 114.8098 121.8771 123.3119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 106.0103 -16.2041 -132.5794 -51.6741 66.5152 -173.6444 176.7865 0.3616 -77.665 161.329 45.9843 98.0315 -22.9745 -138.3192 -0.522 -179.9958 -176.632 3.8943 -0.095 179.5247 0.4269 179.8759 -0.2054 -179.819 68.9735 -171.1632 -53.4517 -57.4273 62.436 -179.8525 -174.2948 -54.4315 63.28 57.4969 -179.2821 -59.1677 -177.0911 -53.8701 66.2443 -58.3982 64.8227 -175.0628 -83.8652 92.7469 149.0096 -34.3783 31.1894 -152.1984 -2.0883 177.4432 -178.8622 0.6693 -177.4789 2.4588 -0.6991 179.2386 179.2771 -0.6124 -0.2694 179.8411 0.3296 -179.966 -179.6097 0.0947 55.6394 -61.6223 177.0464 -58.859 -176.1206 62.5481 179.1777 61.9161 -59.4152 179.9882 -0.1366 -0.1227 179.7525 179.982 0.1077 0.2804 -179.594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2331.7337850873 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= 1.04D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.39D-07 NBFU= 586 Berny optimization. local minimum Step number 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00388 0.00406 0.00522 0.00721 0.01101 0.01611 0.01826 0.02088 0.02256 0.02260 0.02268 0.02294 0.02299 0.02309 0.02312 0.02403 0.02635 0.02653 0.03873 0.04048 0.04684 0.04996 0.05127 0.05212 0.05549 0.05882 0.05954 0.06490 0.07886 0.08114 0.08824 0.09754 0.11318 0.13088 0.13738 0.15705 0.15972 0.15989 0.16000 0.16042 0.16067 0.16896 0.17453 0.19188 0.21087 0.21606 0.21763 0.22520 0.23166 0.23289 0.23666 0.24066 0.24388 0.24730 0.24879 0.24962 0.25003 0.25248 0.26584 0.27000 0.28190 0.29978 0.30150 0.31955 0.32462 0.33609 0.34629 0.34709 0.34935 0.34952 0.34992 0.35483 0.35775 0.35874 0.35894 0.36129 0.36136 0.36435 0.39664 0.43383 0.44478 0.47077 0.47722 0.47931 0.48450 0.49237 0.50693 0.52594 0.53115 0.54549 0.54735 0.56753 0.57932 0.60677 0.66172 -5.66558462e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.34047 3.32953 2.60045 2.60667 2.57734 2.57942 2.76441 2.52309 2.57177 2.75411 2.54201 2.49914 2.50557 2.57130 2.92354 2.89361 2.86460 2.06097 2.05986 2.05939 2.05976 2.05281 2.64874 2.64837 2.62992 2.62828 2.04589 2.90891 2.62468 2.04389 2.62417 2.04519 2.03889 2.06036 2.04004 2.05481 2.12615 1.91001 2.24527 1.79406 1.79628 1.96877 1.94390 1.83544 1.95331 1.85587 1.89923 1.98371 1.86785 1.88627 1.91229 1.91935 1.89170 1.90582 1.91883 1.81962 1.93489 1.97357 1.90758 2.13294 2.11550 2.03348 2.10721 2.03498 2.14094 2.13619 2.08854 2.05841 1.82780 1.96902 1.91706 1.95904 1.88585 1.90251 2.06564 2.10540 2.11214 2.07123 2.10325 2.10869 1.92459 2.14265 2.21594 2.07582 2.08865 2.11871 1.87830 1.90370 1.91694 1.90020 1.91650 1.94681 1.99980 2.12694 2.15643 1.77663 -0.34973 -2.39276 -0.92851 1.13158 -3.06301 3.09019 0.00696 -1.35330 2.81636 0.78227 1.71781 -0.39571 -2.42981 -0.00824 3.13580 -3.08634 0.05771 -0.00362 3.13283 0.00559 -3.13859 -0.00111 -3.13746 1.21577 -2.97896 -0.90142 -0.99774 1.09072 -3.11493 -3.05213 -0.96367 1.11386 1.01360 3.13024 -1.00366 -3.06108 -0.94444 1.20484 -0.98939 1.12724 -3.00666 -1.54729 1.53849 2.51396 -0.68344 0.46816 -2.72925 -0.02159 3.10789 -3.10983 0.01964 -3.10723 0.02446 -0.01841 3.11329 3.12116 -0.01820 -0.00878 3.13505 0.00644 3.14127 -3.12541 0.00942 0.97953 -1.06552 3.10005 -1.00474 -3.04979 1.11578 -3.13813 1.10001 -1.01761 -3.14144 -0.00434 -0.00208 3.13501 -3.14066 0.00546 0.00772 -3.12934 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00004 0.00004 0.00004 0.00006 0.00008 0.00008 0.00009 0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00004 0.00004 0.00002 0.00003 0.00003 0.00001 -0.00005 -0.00003 -0.00005 -0.00008 -0.00007 -0.00009 -0.00006 -0.00005 -0.00007 0.00002 0.00002 0.00005 0.00005 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 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-0.00026 -0.00004 -0.00003 -0.00004 0.00008 0.00006 0.00006 0.00009 0.00009 0.00007 0.00010 0.00011 -0.00002 -0.00003 -0.00003 -0.00005 -0.00010 0.00000 -0.00004 -0.00002 0.00009 -0.00001 0.00020 0.00017 0.00016 0.00020 0.00017 0.00016 0.00023 0.00020 0.00019 0.00002 0.00002 0.00006 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00004 -0.00000 -0.00009 0.00001 -0.00007 -0.00003 -0.00011 -0.00006 -0.00005 0.00002 0.00003 0.00005 0.00003 -0.00003 -0.00005 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00003 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00007 0.00006 0.00006 0.00003 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00000 -0.00002 0.00003 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00006 0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00005 -0.00001 0.00002 -0.00003 0.00004 -0.00003 -0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00025 -0.00032 -0.00027 -0.00001 0.00000 -0.00002 0.00007 0.00003 0.00010 0.00013 0.00015 0.00015 0.00018 0.00020 0.00001 -0.00003 -0.00004 -0.00007 -0.00006 0.00001 -0.00004 -0.00000 0.00006 -0.00000 0.00021 0.00018 0.00015 0.00025 0.00022 0.00018 0.00026 0.00023 0.00020 -0.00003 -0.00001 0.00000 -0.00010 -0.00008 -0.00007 -0.00006 -0.00004 -0.00003 0.00001 -0.00006 0.00005 -0.00002 -0.00001 -0.00008 -0.00007 -0.00006 0.00000 0.00001 0.00005 0.00005 -0.00002 -0.00002 0.00001 0.00002 -0.00000 0.00001 0.00002 0.00003 0.00002 0.00003 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 0.00010 0.00010 0.00010 0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 3.34049 3.32954 2.60043 2.60668 2.57735 2.57940 2.76442 2.52310 2.57178 2.75410 2.54202 2.49916 2.50559 2.57130 2.92353 2.89360 2.86462 2.06097 2.05987 2.05940 2.05977 2.05280 2.64875 2.64838 2.62993 2.62829 2.04588 2.90896 2.62469 2.04389 2.62418 2.04519 2.03889 2.06037 2.04005 2.05483 2.12615 1.91001 2.24527 1.79406 1.79629 1.96876 1.94384 1.83545 1.95332 1.85590 1.89923 1.98369 1.86784 1.88632 1.91228 1.91937 1.89167 1.90586 1.91880 1.81958 1.93493 1.97356 1.90757 2.13293 2.11552 2.03348 2.10721 2.03498 2.14094 2.13619 2.08856 2.05839 1.82780 1.96904 1.91706 1.95904 1.88585 1.90249 2.06566 2.10539 2.11214 2.07124 2.10323 2.10869 1.92459 2.14266 2.21594 2.07583 2.08866 2.11868 1.87830 1.90369 1.91695 1.90021 1.91651 1.94678 1.99980 2.12694 2.15643 1.77638 -0.35005 -2.39303 -0.92852 1.13158 -3.06303 3.09026 0.00699 -1.35319 2.81650 0.78242 1.71796 -0.39553 -2.42961 -0.00824 3.13578 -3.08637 0.05764 -0.00367 3.13284 0.00555 -3.13859 -0.00105 -3.13747 1.21598 -2.97877 -0.90127 -0.99750 1.09093 -3.11475 -3.05187 -0.96344 1.11406 1.01358 3.13023 -1.00366 -3.06118 -0.94453 1.20477 -0.98945 1.12720 -3.00668 -1.54728 1.53843 2.51402 -0.68346 0.46815 -2.72933 -0.02165 3.10783 -3.10983 0.01965 -3.10718 0.02451 -0.01843 3.11327 3.12117 -0.01818 -0.00878 3.13506 0.00646 3.14130 -3.12540 0.00944 0.97962 -1.06543 3.10013 -1.00466 -3.04971 1.11585 -3.13803 1.10011 -1.01751 -3.14141 -0.00434 -0.00207 3.13500 -3.14069 0.00546 0.00768 -3.12936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001239 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.587885e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7677 1.7619 1.3761 1.3794 1.3639 1.365 1.4629 1.3352 1.3609 1.4574 1.3452 1.3225 1.3259 1.3607 1.5471 1.5312 1.5159 1.0906 1.09 1.0898 1.09 1.0863 1.4017 1.4015 1.3917 1.3908 1.0826 1.5393 1.3889 1.0816 1.3886 1.0823 1.0789 1.0903 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 34 117.7321 121.8196 109.4355 128.6448 102.7919 102.9195 112.802 111.3775 105.1628 111.9162 106.3333 108.8176 113.6582 107.0197 108.0754 109.566 109.9708 108.3865 109.1954 109.9409 104.2568 110.861 113.0775 109.2961 122.2085 121.2093 116.51 120.734 116.5958 122.6668 122.3949 119.6643 117.9384 104.725 112.8163 109.8392 112.2449 108.0514 109.0057 118.3527 120.6305 121.0167 118.6728 120.5072 120.8189 110.271 122.7645 126.9643 118.9358 119.6707 121.3929 107.6188 109.074 109.8324 108.8737 109.8074 111.5437 114.5802 121.8647 123.5544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 101.7934 -20.038 -137.0953 -53.1996 64.8347 -175.4977 177.0551 0.3989 -77.5382 161.3658 44.8206 98.4234 -22.6726 -139.2178 -0.4723 179.6683 -176.834 3.3066 -0.2073 179.4982 0.3203 -179.8277 -0.0636 -179.7635 69.6586 -170.6817 -51.6476 -57.1664 62.4934 -178.4725 -174.8741 -55.2144 63.8197 58.0753 179.3494 -57.5055 -175.3868 -54.1127 69.0324 -56.6879 64.5863 -172.2687 -88.6532 88.1489 144.0396 -39.1583 26.8234 -156.3745 -1.2367 178.0688 -178.1804 1.1251 -178.0311 1.4017 -1.0546 178.3781 178.8296 -1.0427 -0.5029 179.6249 0.3691 179.9816 -179.073 0.5395 56.123 -61.0496 177.6198 -57.5674 -174.74 63.9294 -179.8015 63.026 -58.3047 -179.991 -0.2486 -0.1193 179.6231 -179.9464 0.313 0.4423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0422803014 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 5.341350 0.000000 4.898422 8.550785 0.000000 6.562527 9.184052 2.157342 0.000000 7.365125 11.151634 2.704641 2.708122 0.000000 6.192708 10.347067 2.753608 3.507971 2.184022 0.000000 5.205585 8.171068 2.237216 2.230888 3.493205 2.726179 0.000000 4.562541 6.517135 5.340008 5.770167 6.947506 5.376684 3.656391 0.000000 5.742013 7.264284 5.573671 5.506391 6.827685 5.423011 3.531919 1.335609 0.000000 6.073102 6.404942 7.384382 7.524538 8.949068 7.437028 5.570634 2.170044 2.237797 0.000000 3.076252 6.034825 3.247188 4.151829 5.484544 4.351151 2.419251 2.487621 3.186754 4.408735 0.000000 3.559125 6.683509 4.200373 5.069103 5.961581 4.340614 2.932556 1.441977 2.425893 3.573614 1.537680 0.000000 4.466653 6.777199 2.771000 2.885794 4.721583 4.031447 1.437356 3.118656 3.179263 4.871837 1.525726 2.559268 0.000000 2.721643 4.527500 4.375100 5.189008 6.824426 5.836969 3.765584 2.937918 3.764958 4.281105 1.508193 2.497683 2.515631 0.000000 1.733839 3.971980 5.061181 6.236693 7.635697 6.598221 4.894246 3.866489 4.917119 5.054821 2.537394 3.288634 3.769649 1.395607 0.000000 3.988636 3.978942 5.240176 5.555828 7.572974 6.746082 4.324419 3.234285 3.722234 3.950092 2.533524 3.364654 2.921759 1.393551 2.372577 0.000000 5.671541 8.924826 1.357100 1.358293 2.345530 2.341898 1.334049 4.940273 4.864117 6.893126 3.325759 4.044411 2.386130 4.605144 5.577244 5.247006 0.000000 2.666471 2.688688 6.311568 7.364385 8.934621 7.973733 6.148235 4.802695 5.812614 5.504245 3.822408 4.505581 4.907855 2.438128 1.385436 2.764150 6.836001 0.000000 4.493309 2.697770 6.456626 6.787334 8.879063 8.097139 5.696875 4.301220 4.827140 4.493951 3.818036 4.560842 4.279650 2.434473 2.760379 1.384862 6.563952 2.407287 0.000000 4.827068 5.958378 6.526259 6.999389 8.264602 6.667437 4.946929 1.335274 2.183858 1.311043 3.433435 2.502139 4.228252 3.341448 3.982816 3.393531 6.219435 4.590472 4.080885 0.000000 3.958082 1.726858 6.907097 7.589724 9.479651 8.625117 6.470240 4.970730 5.760111 5.243190 4.308067 5.016895 5.097035 2.800657 2.382972 2.384342 7.247386 1.384094 1.383219 4.621590 0.000000 6.655522 10.315394 2.363911 2.344358 1.351214 1.350834 2.330847 5.671248 5.506123 7.644675 4.459798 4.773370 3.694903 5.877296 6.796459 6.591952 1.528630 8.119038 7.944871 6.999856 8.611705 0.000000 6.479509 7.155348 6.818682 6.657331 8.107618 6.718902 4.790280 2.065914 1.309054 1.346979 4.214238 3.454739 4.279046 4.422706 5.475107 4.068246 6.119031 6.122059 4.883412 2.074316 5.852382 6.787314 0.000000 2.601518 6.476952 2.660119 4.100934 5.049940 3.954904 2.615038 3.374621 4.143371 5.382271 1.091905 2.111128 2.119536 2.123332 2.660203 3.366326 3.135489 4.028498 4.531228 4.303773 4.779680 4.192965 5.228861 0.000000 2.979463 6.553056 4.760181 5.938512 6.606420 4.870236 3.866795 2.051549 3.272739 3.886484 2.160549 1.089126 3.483560 2.752194 3.066644 3.795339 4.838158 4.233716 4.794424 2.633634 4.961750 5.497340 4.096799 2.390929 0.000000 4.263970 7.757595 3.940525 4.774805 5.266219 3.457855 2.574677 2.066586 2.633574 4.181373 2.178161 1.088906 2.775121 3.450019 4.252274 4.309320 3.620106 5.529932 5.573371 3.262194 6.076534 4.033967 3.816015 2.470171 1.749628 0.000000 4.618505 6.599917 2.621437 2.603887 4.789360 4.548299 2.102891 4.083753 4.162451 5.697164 2.159579 3.498230 1.091707 2.719935 3.849613 2.996369 2.508880 4.862227 4.206968 5.071552 4.992500 4.008028 5.157480 2.481177 4.300469 3.785642 0.000000 5.191723 6.754784 3.762813 3.380880 5.397114 4.701405 2.016434 2.866774 2.554747 4.262444 2.190255 2.842717 1.087724 2.853961 4.234811 2.782934 3.117664 5.214653 4.103710 3.892796 5.145158 4.290359 3.512299 3.052397 3.861939 3.112461 1.757992 0.000000 4.869197 4.811806 5.211484 5.120647 7.297393 6.564614 3.959777 3.131610 3.213083 3.740181 2.750100 3.488666 2.609221 2.151213 3.365733 1.081791 4.954118 3.845452 2.114065 3.460565 3.350843 6.267965 3.541503 3.718943 4.171034 4.278400 2.754202 2.105570 0.000000 2.789603 2.839973 6.983678 8.214794 9.627194 8.643035 7.026408 5.666086 6.759674 6.338017 4.682913 5.283014 5.855736 3.412707 2.146150 3.845201 7.637694 1.081077 3.389405 5.378489 2.148963 8.875507 7.056028 4.716922 4.836677 6.273721 5.788692 6.239210 4.926517 0.000000 5.574298 2.858233 7.214865 7.274561 9.533616 8.842929 6.310483 4.893216 5.194630 4.706194 4.674761 5.364311 4.898169 3.406863 3.841355 2.141810 7.198491 3.390467 1.081037 4.585833 2.149668 8.588283 5.047093 5.467966 5.690669 6.339207 4.786860 4.524323 2.425532 4.288224 0.000000 4.325924 5.511921 6.870821 7.609397 8.781849 7.129937 5.565811 2.125526 3.210737 2.139599 3.702439 2.831176 4.783535 3.368111 3.615250 3.598432 6.760816 4.078120 4.062063 1.079025 4.274142 7.571146 3.132564 4.409275 2.542294 3.694674 5.541567 4.626978 3.962147 4.710554 4.683156 0.000000 7.439275 10.798871 3.314567 2.662972 2.000682 2.001131 2.632653 5.781665 5.374442 7.591044 4.965618 5.117263 4.036007 6.379803 7.427731 6.934779 2.186364 8.727342 8.304409 7.113484 9.100207 1.090730 6.593012 4.905251 5.943344 4.319284 4.447399 4.375271 6.459027 9.550669 8.851387 7.805996 0.000000 7.516071 7.843445 7.485167 7.041392 8.562437 7.299330 5.354595 3.105902 2.090361 2.138898 5.110344 4.441304 4.931296 5.331450 6.445857 4.813401 6.647903 7.037791 5.556273 3.115985 6.633490 7.250789 1.078971 6.138596 5.144998 4.687837 5.753891 4.027731 4.123500 7.998004 5.540563 4.145343 6.910027 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3245054 0.1209278 0.1051464 0 0 0 0 0 0 0 0 0 0 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 5.399819 0.000000 4.678319 8.522278 0.000000 6.385890 9.140361 2.182049 0.000000 7.256695 11.164386 2.736694 2.718127 0.000000 6.248241 10.457916 2.778019 3.544247 2.202330 0.000000 5.220309 8.238758 2.258596 2.253842 3.516401 2.760111 0.000000 4.735291 6.627241 5.312551 5.829210 7.010098 5.441784 3.699887 0.000000 5.914149 7.374534 5.605114 5.620684 6.932323 5.505994 3.594566 1.360923 0.000000 6.287162 6.563990 7.401915 7.642293 9.051982 7.521192 5.647776 2.191651 2.257753 0.000000 3.122145 6.085384 3.185149 4.115732 5.495481 4.419346 2.440822 2.515356 3.233318 4.462779 0.000000 3.700604 6.773457 4.119982 5.065816 5.980922 4.390295 2.946206 1.457413 2.463265 3.611006 1.547069 0.000000 4.478034 6.820264 2.796033 2.888344 4.756535 4.098025 1.462862 3.145139 3.218305 4.931370 1.531234 2.564028 0.000000 2.760772 4.570067 4.314053 5.138361 6.826068 5.909746 3.795486 2.989563 3.827482 4.364170 1.515879 2.530019 2.524940 0.000000 1.767701 4.009740 4.924659 6.110863 7.581961 6.664009 4.910073 3.981899 5.031632 5.211472 2.554895 3.375333 3.766459 1.401651 0.000000 4.034710 4.017839 5.262057 5.586306 7.628521 6.832325 4.378499 3.223544 3.725828 3.963154 2.542362 3.357706 2.954738 1.401459 2.383760 0.000000 5.561082 8.930914 1.376101 1.379391 2.366817 2.364751 1.335163 4.962777 4.929337 6.960181 3.298820 4.019775 2.395910 4.580422 5.505273 5.280550 0.000000 2.695240 2.720563 6.192131 7.242462 8.883183 8.045974 6.173023 4.924155 5.933044 5.681023 3.845451 4.594270 4.912089 2.450958 1.391694 2.779697 6.774644 0.000000 4.539871 2.730379 6.466509 6.797145 8.922378 8.186508 5.750326 4.320500 4.853099 4.539448 3.834125 4.578191 4.308640 2.446844 2.773471 1.390827 6.588789 2.422151 0.000000 5.036545 6.105669 6.502340 7.070215 8.332830 6.736745 5.004654 1.345173 2.209049 1.325889 3.473368 2.526288 4.272369 3.413856 4.136105 3.393630 6.252200 4.759865 4.116614 0.000000 3.992069 1.761913 6.846952 7.521798 9.467236 8.702305 6.504600 5.045387 5.837399 5.368118 4.323512 5.069523 5.107531 2.808174 2.387850 2.390840 7.222246 1.388922 1.388649 4.734513 0.000000 6.618588 10.363732 2.387675 2.363931 1.363868 1.364972 2.343253 5.735844 5.601920 7.744199 4.483082 4.802075 3.726721 5.899256 6.786938 6.650031 1.539329 8.115224 7.997735 7.072391 8.629953 0.000000 6.677683 7.291589 6.869007 6.803501 8.233584 6.812365 4.873609 2.097161 1.322490 1.360671 4.274410 3.500519 4.340232 4.503776 5.614901 4.085292 6.207352 6.273461 4.924429 2.101460 5.957015 6.902379 0.000000 2.616872 6.532607 2.539015 4.006862 5.016906 4.002312 2.606376 3.395876 4.182545 5.431481 1.090621 2.113180 2.115045 2.133981 2.669077 3.390851 3.062048 4.047014 4.560834 4.339406 4.800336 4.177751 5.282387 0.000000 3.170144 6.659098 4.646782 5.911867 6.603974 4.908679 3.875496 2.059661 3.305741 3.915545 2.170504 1.090031 3.490917 2.789780 3.181947 3.788245 4.795962 4.349769 4.815263 2.648671 5.029387 5.511530 4.135814 2.399549 0.000000 4.400517 7.840714 3.846835 4.755845 5.276091 3.491706 2.548965 2.072981 2.650765 4.209278 2.175477 1.089782 2.749736 3.470189 4.327543 4.293466 3.572182 5.610247 5.581019 3.282035 6.120330 4.046200 3.845275 2.462881 1.767818 0.000000 4.593404 6.648540 2.662311 2.537850 4.784228 4.594385 2.101338 4.120235 4.204303 5.773833 2.172880 3.510184 1.089979 2.740797 3.831648 3.072231 2.490534 4.854422 4.268585 5.133130 5.011204 4.000610 5.227927 2.484611 4.318600 3.761302 0.000000 5.239079 6.835734 3.799815 3.432121 5.436558 4.738770 2.025513 2.881286 2.569977 4.322543 2.197437 2.835054 1.086299 2.887104 4.266437 2.836266 3.139799 5.258451 4.160307 3.936366 5.192172 4.315684 3.564953 3.048203 3.860924 3.060955 1.775002 0.000000 4.910563 4.855742 5.297279 5.238713 7.401052 6.649096 4.027028 3.033796 3.127934 3.650275 2.746028 3.425706 2.661017 2.153609 3.374266 1.082636 5.036885 3.861977 2.125432 3.362493 3.362355 6.353300 3.461584 3.738180 4.105213 4.206728 2.881708 2.169217 0.000000 2.810431 2.865495 6.827824 8.053964 9.543660 8.709792 7.043234 5.811473 6.901739 6.547269 4.708482 5.390816 5.854074 3.426493 2.154169 3.861257 7.552172 1.081578 3.404194 5.579479 2.155708 8.853615 7.233301 4.734320 4.981987 6.376894 5.763976 6.279809 4.943528 0.000000 5.621944 2.878842 7.269625 7.337517 9.612805 8.942637 6.380120 4.885239 5.192169 4.704283 4.694551 5.367563 4.942473 3.423226 3.855704 2.152666 7.258642 3.403544 1.082268 4.580089 2.153971 8.665757 5.048999 5.504231 5.691971 6.332711 4.876409 4.593890 2.447609 4.300219 0.000000 4.553968 5.675640 6.815447 7.647123 8.824174 7.188742 5.612089 2.131782 3.236116 2.154647 3.734350 2.849204 4.820003 3.436923 3.784810 3.595284 6.770131 4.272277 4.099041 1.078933 4.401230 7.624728 3.159432 4.440922 2.554464 3.715897 5.599158 4.666272 3.868667 4.946063 4.676093 0.000000 7.435932 10.851611 3.334585 2.680064 2.014420 2.015066 2.629658 5.872998 5.490822 7.719595 4.993778 5.171312 4.050310 6.406401 7.433966 6.986518 2.188807 8.737653 8.352550 7.216150 9.123052 1.090296 6.732228 4.894732 5.989328 4.359693 4.406297 4.383727 6.530086 9.548400 8.919519 7.891825 0.000000 7.707018 7.976433 7.563288 7.222943 8.713368 7.399660 5.447378 3.138129 2.102806 2.154218 5.172766 4.488313 4.998403 5.411562 6.578735 4.836706 6.759524 7.182748 5.599563 3.143947 6.735639 7.383648 1.079545 6.194010 5.184842 4.717825 5.828964 4.087959 4.062843 8.167771 5.547556 4.173385 7.067183 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3110584 0.1214275 0.1032600 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= 601 601 601 601 601 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 2309.8124561969 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 -0.0417619988 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 2313.2605379631 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 -0.0421819342 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 2312.3571784743 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 -0.0420927163 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 2312.1401722120 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 -0.0420604972 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 2312.3346470560 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 -0.0420605130 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 2312.4394031125 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 -0.0420598303 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 2312.4196841287 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 -0.0420564371 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 2312.2691061096 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 -0.0420466380 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 2312.1944864298 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 -0.0420391373 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 2312.1672215640 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 -0.0420339033 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 2312.1707040060 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 -0.0420271456 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 2312.1679316041 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 -0.0420240531 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 2312.1599769075 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 -0.0420225305 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= 1.10D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.90D-07 NBFU= 586 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 599 599 599 599 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24736254272 -2061.41038208547 -0.163019542750 -2061.65849628450 -0.248114199026 -2061.66987659181 -0.011380307311 -2061.67725653642 -0.007379944614 -2061.67767007679 -0.000413540367 -2061.67771570309 -0.000045626305 -2061.67771780165 -0.000002098561 -2061.67771809352 -0.000000291866 -2061.67771813721 -0.000000043692 -2061.67771813883 -0.000000001615 -2061.67771813926 -0.000000000434 -2061.67771813912 0.000000000137 -2061.67771813917 -0.000000000046 -2061.67771814 14 2.056106702034e+03 -9.529524878184e+03 3.080051949987e+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. -1.38899760e-01 -1.22802819e-02 -9.06847519e-02 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 0.005282963 0.000267517 -0.014396231 -0.013612164 0.007759659 0.001799035 -0.001067042 0.009744815 -0.009662159 0.004803923 0.006972805 0.012153967 0.009629026 0.005831444 -0.001576318 -0.002407560 -0.005297564 -0.010527175 0.003216394 -0.009600468 -0.001074043 0.001360229 0.004088980 -0.010634648 0.016116170 -0.002724506 0.009662897 -0.013697270 -0.005108290 0.005767183 0.001485970 0.002494503 -0.001751303 0.004939949 0.000010530 -0.008516184 -0.008639259 0.005483578 0.005628639 0.001861454 0.000342700 0.001224271 -0.002700601 0.000273735 0.005896571 0.001362059 -0.001429664 0.005035423 -0.004410451 -0.006634934 0.000022971 -0.002510070 0.002482602 -0.003797957 -0.001146997 -0.000527327 0.004931752 -0.007927968 0.005583148 -0.014028717 0.006944893 -0.004095880 -0.001038262 -0.000711613 -0.005528320 0.007950453 -0.002381415 -0.008984070 0.014989014 0.001433563 -0.000623740 0.001049040 -0.001402185 0.000373051 -0.000207802 0.001445424 -0.000082781 0.001892655 0.003030797 -0.000419146 -0.001241286 0.000714673 -0.001105268 -0.001122640 0.000345133 -0.000865690 -0.000026264 -0.000219628 0.000335584 -0.000407371 -0.000958240 0.000378478 0.000700025 0.000581066 0.000508616 -0.000211046 -0.000983520 0.000389372 0.000944588 0.000222294 -0.000293470 0.000570923 0.016116170 0.005636461 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.68202462250 -2061.68202533854 -0.000000716042 -2061.68202534249 -0.000000003949 -2061.68202534771 -0.000000005222 -2061.68202534807 -0.000000000357 -2061.68202534826 -0.000000000186 -2061.68202534817 0.000000000083 -2061.68202534830 -0.000000000128 -2061.68202535 8 2.055416668934e+03 -9.489854180005e+03 3.060640126555e+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) PT108579.700S Mon Sep 13 16:46:34 2021 -1.66626139e-01 1.46759764e-01 -1.64309312e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6820253 3.279E-9 5.834E-6 -11.1585537,-1.0533881,12.2119417,-7.959121,7.4219133,2.0956761 C01 [X(C13H11Cl2F4N3O1)] -0.1807048 -0.0256994 0.2073296 -0.000000996 -0.000003366 -0.000001590 -0.000001015 -0.000006006 -0.000002559 0.000000618 0.000001367 0.000001665 0.000001728 0.000008396 0.000003709 0.000001889 0.000007670 -0.000001906 0.000002413 0.000007395 0.000004597 0.000002259 0.000000252 0.000008970 0.000012510 0.000012187 -0.000001162 0.000008915 0.000004090 0.000001114 -0.000008768 -0.000006036 0.000011958 0.000012479 0.000001579 0.000003267 -0.000003498 -0.000003709 0.000007497 -0.000007891 -0.000000791 -0.000010544 -0.000007379 -0.000001337 0.000007323 0.000001114 -0.000002475 -0.000010663 0.000002559 -0.000006954 -0.000001352 -0.000013605 0.000011763 -0.000010371 0.000000481 -0.000006617 0.000003693 0.000001107 -0.000004184 -0.000001454 -0.000004284 0.000001747 -0.000016253 -0.000015149 0.000006693 -0.000001131 0.000009286 -0.000011899 -0.000006297 0.000000900 -0.000009417 0.000010189 -0.000003038 -0.000000065 -0.000002410 0.000000281 -0.000001842 -0.000001105 0.000003978 -0.000000080 -0.000002840 0.000002615 0.000002647 0.000002652 0.000002719 0.000002084 -0.000000431 -0.000001983 -0.000000528 0.000000732 -0.000002816 -0.000003311 -0.000003840 -0.000000831 -0.000001581 0.000001355 0.000001434 -0.000003038 0.000002614 -0.000001157 0.000004770 0.000002305 0.000003124 0.000000594 0.000002264 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-CIBELES2-307 PAULAPLA Optimization tetraconazole CONF52 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 CONF52 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/CONF52/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 1.7677 1.7619 1.3761 1.3794 1.3639 1.365 1.4629 1.3352 1.3609 1.4574 1.3452 1.3225 1.3259 1.3607 1.5471 1.5312 1.5159 1.0906 1.09 1.0898 1.09 1.0863 1.4017 1.4015 1.3917 1.3908 1.0826 1.5393 1.3889 1.0816 1.3886 1.0823 1.0789 1.0903 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 34 117.7321 121.8196 109.4355 128.6448 102.7919 102.9195 112.802 111.3775 105.1628 111.9162 106.3333 108.8176 113.6582 107.0197 108.0754 109.566 109.9708 108.3865 109.1954 109.9409 104.2568 110.861 113.0775 109.2961 122.2085 121.2093 116.51 120.734 116.5958 122.6668 122.3949 119.6643 117.9384 104.725 112.8163 109.8392 112.2449 108.0514 109.0057 118.3527 120.6305 121.0167 118.6728 120.5072 120.8189 110.271 122.7645 126.9643 118.9358 119.6707 121.3929 107.6188 109.074 109.8324 108.8737 109.8074 111.5437 114.5802 121.8647 123.5544 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 101.7934 -20.038 -137.0953 -53.1996 64.8347 -175.4977 177.0551 0.3989 -77.5382 161.3658 44.8206 98.4234 -22.6726 -139.2178 -0.4723 179.6683 -176.834 3.3066 -0.2073 179.4982 0.3203 -179.8277 -0.0636 -179.7635 69.6586 -170.6817 -51.6476 -57.1664 62.4934 -178.4725 -174.8741 -55.2144 63.8197 58.0753 179.3494 -57.5055 -175.3868 -54.1127 69.0324 -56.6879 64.5863 -172.2687 -88.6532 88.1489 144.0396 -39.1583 26.8234 -156.3745 -1.2367 178.0688 -178.1804 1.1251 -178.0311 1.4017 -1.0546 178.3781 178.8296 -1.0427 -0.5029 179.6249 0.3691 179.9816 -179.073 0.5395 56.123 -61.0496 177.6198 -57.5674 -174.74 63.9294 -179.8015 63.026 -58.3047 -179.991 -0.2486 -0.1193 179.6231 -179.9464 0.313 0.4423 -179.2982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00124 0.00311 0.00401 0.00460 0.00554 0.00564 0.00913 0.01223 0.01440 0.01689 0.01734 0.02133 0.02250 0.02367 0.02483 0.02711 0.02935 0.03088 0.03685 0.04171 0.04524 0.04720 0.04858 0.05168 0.05336 0.05812 0.05962 0.06781 0.07320 0.07350 0.08404 0.09386 0.10122 0.10250 0.10948 0.11421 0.11727 0.11948 0.12221 0.12646 0.14099 0.15032 0.15050 0.15453 0.16726 0.17263 0.18304 0.18922 0.19271 0.19567 0.20177 0.20342 0.20965 0.21347 0.22970 0.23290 0.23306 0.24210 0.24313 0.24700 0.25262 0.25288 0.25575 0.27678 0.28460 0.29427 0.30846 0.31987 0.32799 0.33383 0.34103 0.34165 0.34388 0.34449 0.34848 0.35100 0.35354 0.35538 0.36251 0.36396 0.36638 0.36878 0.37206 0.37610 0.39073 0.40346 0.42272 0.43003 0.43689 0.44595 0.46417 0.47630 0.49793 0.50419 0.51817 0.55628 Angle between quadratic step and forces= 74.67 degrees. 1 2 0.00033295 0.00000005 0.00000003 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 3.34047 3.32953 2.60045 2.60667 2.57734 2.57942 2.76441 2.52309 2.57177 2.75411 2.54201 2.49914 2.50557 2.57130 2.92354 2.89361 2.86460 2.06097 2.05986 2.05939 2.05976 2.05281 2.64874 2.64837 2.62992 2.62828 2.04589 2.90891 2.62468 2.04389 2.62417 2.04519 2.03889 2.06036 2.04004 2.05481 2.12615 1.91001 2.24527 1.79406 1.79628 1.96877 1.94390 1.83544 1.95331 1.85587 1.89923 1.98371 1.86785 1.88627 1.91229 1.91935 1.89170 1.90582 1.91883 1.81962 1.93489 1.97357 1.90758 2.13294 2.11550 2.03348 2.10721 2.03498 2.14094 2.13619 2.08854 2.05841 1.82780 1.96902 1.91706 1.95904 1.88585 1.90251 2.06564 2.10540 2.11214 2.07123 2.10325 2.10869 1.92459 2.14265 2.21594 2.07582 2.08865 2.11871 1.87830 1.90370 1.91694 1.90020 1.91650 1.94681 1.99980 2.12694 2.15643 1.77663 -0.34973 -2.39276 -0.92851 1.13158 -3.06301 3.09019 0.00696 -1.35330 2.81636 0.78227 1.71781 -0.39571 -2.42981 -0.00824 3.13580 -3.08634 0.05771 -0.00362 3.13283 0.00559 -3.13859 -0.00111 -3.13746 1.21577 -2.97896 -0.90142 -0.99774 1.09072 -3.11493 -3.05213 -0.96367 1.11386 1.01360 3.13024 -1.00366 -3.06108 -0.94444 1.20484 -0.98939 1.12724 -3.00666 -1.54729 1.53849 2.51396 -0.68344 0.46816 -2.72925 -0.02159 3.10789 -3.10983 0.01964 -3.10723 0.02446 -0.01841 3.11329 3.12116 -0.01820 -0.00878 3.13505 0.00644 3.14127 -3.12541 0.00942 0.97953 -1.06552 3.10005 -1.00474 -3.04979 1.11578 -3.13813 1.10001 -1.01761 -3.14144 -0.00434 -0.00208 3.13501 -3.14066 0.00546 0.00772 -3.12934 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 -0.00003 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00009 0.00001 0.00003 0.00005 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00002 -0.00003 0.00006 -0.00003 -0.00005 0.00005 -0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00000 -0.00002 0.00003 -0.00002 -0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00042 -0.00050 -0.00043 0.00009 0.00010 0.00007 0.00007 -0.00001 0.00005 0.00009 0.00011 0.00015 0.00018 0.00020 0.00002 -0.00001 -0.00006 -0.00010 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00000 0.00021 0.00017 0.00014 0.00023 0.00020 0.00017 0.00028 0.00024 0.00021 -0.00004 -0.00002 -0.00001 -0.00013 -0.00010 -0.00010 -0.00010 -0.00007 -0.00006 0.00020 0.00010 0.00023 0.00014 0.00016 0.00006 -0.00007 -0.00008 0.00002 0.00001 0.00007 0.00007 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00003 0.00002 0.00003 0.00013 0.00014 0.00014 0.00013 0.00015 0.00014 0.00017 0.00018 0.00017 0.00002 -0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00000 -0.00003 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00009 0.00001 0.00003 0.00005 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00002 -0.00003 0.00006 -0.00003 -0.00005 0.00005 -0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00000 -0.00002 0.00003 -0.00002 -0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00042 -0.00050 -0.00043 0.00009 0.00010 0.00007 0.00007 -0.00001 0.00005 0.00009 0.00011 0.00015 0.00018 0.00020 0.00002 -0.00001 -0.00006 -0.00010 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00000 0.00021 0.00017 0.00014 0.00023 0.00020 0.00017 0.00028 0.00024 0.00021 -0.00004 -0.00002 -0.00001 -0.00013 -0.00010 -0.00010 -0.00010 -0.00007 -0.00006 0.00020 0.00010 0.00023 0.00014 0.00016 0.00006 -0.00007 -0.00008 0.00002 0.00001 0.00007 0.00007 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00003 0.00002 0.00003 0.00013 0.00014 0.00014 0.00013 0.00015 0.00014 0.00017 0.00018 0.00017 0.00002 -0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 3.34047 3.32951 2.60043 2.60670 2.57735 2.57940 2.76442 2.52310 2.57178 2.75409 2.54203 2.49916 2.50560 2.57131 2.92355 2.89359 2.86462 2.06097 2.05987 2.05940 2.05977 2.05280 2.64875 2.64836 2.62992 2.62829 2.04588 2.90896 2.62469 2.04389 2.62418 2.04520 2.03889 2.06036 2.04004 2.05483 2.12617 1.91001 2.24526 1.79406 1.79629 1.96878 1.94382 1.83545 1.95333 1.85592 1.89922 1.98369 1.86783 1.88632 1.91228 1.91937 1.89167 1.90588 1.91880 1.81957 1.93494 1.97357 1.90756 2.13290 2.11553 2.03349 2.10721 2.03499 2.14093 2.13619 2.08856 2.05839 1.82779 1.96905 1.91706 1.95903 1.88585 1.90249 2.06567 2.10538 2.11214 2.07125 2.10323 2.10869 1.92459 2.14265 2.21594 2.07583 2.08867 2.11867 1.87830 1.90370 1.91696 1.90020 1.91652 1.94679 1.99980 2.12694 2.15643 1.77621 -0.35023 -2.39319 -0.92842 1.13168 -3.06294 3.09027 0.00696 -1.35324 2.81645 0.78237 1.71796 -0.39553 -2.42961 -0.00822 3.13579 -3.08640 0.05761 -0.00363 3.13285 0.00556 -3.13858 -0.00109 -3.13747 1.21598 -2.97879 -0.90128 -0.99751 1.09091 -3.11477 -3.05185 -0.96343 1.11408 1.01356 3.13022 -1.00367 -3.06121 -0.94455 1.20474 -0.98949 1.12718 -3.00672 -1.54709 1.53859 2.51420 -0.68330 0.46832 -2.72919 -0.02166 3.10781 -3.10982 0.01965 -3.10716 0.02453 -0.01843 3.11326 3.12116 -0.01820 -0.00878 3.13505 0.00646 3.14130 -3.12539 0.00944 0.97966 -1.06537 3.10019 -1.00461 -3.04964 1.11592 -3.13796 1.10019 -1.01743 -3.14141 -0.00434 -0.00207 3.13501 -3.14069 0.00545 0.00768 -3.12936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001355 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.200831e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7677 1.7619 1.3761 1.3794 1.3639 1.365 1.4629 1.3352 1.3609 1.4574 1.3452 1.3225 1.3259 1.3607 1.5471 1.5312 1.5159 1.0906 1.09 1.0898 1.09 1.0863 1.4017 1.4015 1.3917 1.3908 1.0826 1.5393 1.3889 1.0816 1.3886 1.0823 1.0789 1.0903 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 34 117.7321 121.8196 109.4355 128.6448 102.7919 102.9195 112.802 111.3775 105.1628 111.9162 106.3333 108.8176 113.6582 107.0197 108.0754 109.566 109.9708 108.3865 109.1954 109.9409 104.2568 110.861 113.0775 109.2961 122.2085 121.2093 116.51 120.734 116.5958 122.6668 122.3949 119.6643 117.9384 104.725 112.8163 109.8392 112.2449 108.0514 109.0057 118.3527 120.6305 121.0167 118.6728 120.5072 120.8189 110.271 122.7645 126.9643 118.9358 119.6707 121.3929 107.6188 109.074 109.8324 108.8737 109.8074 111.5437 114.5802 121.8647 123.5544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 101.7934 -20.038 -137.0953 -53.1996 64.8347 -175.4977 177.0551 0.3989 -77.5382 161.3658 44.8206 98.4234 -22.6726 -139.2178 -0.4723 179.6683 -176.834 3.3066 -0.2073 179.4982 0.3203 -179.8277 -0.0636 -179.7635 69.6586 -170.6817 -51.6476 -57.1664 62.4934 -178.4725 -174.8741 -55.2144 63.8197 58.0753 179.3494 -57.5055 -175.3868 -54.1127 69.0324 -56.6879 64.5863 -172.2687 -88.6532 88.1489 144.0396 -39.1583 26.8234 -156.3745 -1.2367 178.0688 -178.1804 1.1251 -178.0311 1.4017 -1.0546 178.3781 178.8296 -1.0427 -0.5029 179.6249 0.3691 179.9816 -179.073 0.5395 56.123 -61.0496 177.6198 -57.5674 -174.74 63.9294 -179.8015 63.026 -58.3047 -179.991 -0.2486 -0.1193 179.6231 -179.9464 0.313 0.4423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2312.1599769075 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 -0.0420225305 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.399819 0.000000 4.678319 8.522278 0.000000 6.385890 9.140361 2.182049 0.000000 7.256695 11.164386 2.736694 2.718127 0.000000 6.248241 10.457916 2.778019 3.544247 2.202330 0.000000 5.220309 8.238758 2.258596 2.253842 3.516401 2.760111 0.000000 4.735291 6.627241 5.312551 5.829210 7.010098 5.441784 3.699887 0.000000 5.914149 7.374534 5.605114 5.620684 6.932323 5.505994 3.594566 1.360923 0.000000 6.287162 6.563990 7.401915 7.642293 9.051982 7.521192 5.647776 2.191651 2.257753 0.000000 3.122145 6.085384 3.185149 4.115732 5.495481 4.419346 2.440822 2.515356 3.233318 4.462779 0.000000 3.700604 6.773457 4.119982 5.065816 5.980922 4.390295 2.946206 1.457413 2.463265 3.611006 1.547069 0.000000 4.478034 6.820264 2.796033 2.888344 4.756535 4.098025 1.462862 3.145139 3.218305 4.931370 1.531234 2.564028 0.000000 2.760772 4.570067 4.314053 5.138361 6.826068 5.909746 3.795486 2.989563 3.827482 4.364170 1.515879 2.530019 2.524940 0.000000 1.767701 4.009740 4.924659 6.110863 7.581961 6.664009 4.910073 3.981899 5.031632 5.211472 2.554895 3.375333 3.766459 1.401651 0.000000 4.034710 4.017839 5.262057 5.586306 7.628521 6.832325 4.378499 3.223544 3.725828 3.963154 2.542362 3.357706 2.954738 1.401459 2.383760 0.000000 5.561082 8.930914 1.376101 1.379391 2.366817 2.364751 1.335163 4.962777 4.929337 6.960181 3.298820 4.019775 2.395910 4.580422 5.505273 5.280550 0.000000 2.695240 2.720563 6.192131 7.242462 8.883183 8.045974 6.173023 4.924155 5.933044 5.681023 3.845451 4.594270 4.912089 2.450958 1.391694 2.779697 6.774644 0.000000 4.539871 2.730379 6.466509 6.797145 8.922378 8.186508 5.750326 4.320500 4.853099 4.539448 3.834125 4.578191 4.308640 2.446844 2.773471 1.390827 6.588789 2.422151 0.000000 5.036545 6.105669 6.502340 7.070215 8.332830 6.736745 5.004654 1.345173 2.209049 1.325889 3.473368 2.526288 4.272369 3.413856 4.136105 3.393630 6.252200 4.759865 4.116614 0.000000 3.992069 1.761913 6.846952 7.521798 9.467236 8.702305 6.504600 5.045387 5.837399 5.368118 4.323512 5.069523 5.107531 2.808174 2.387850 2.390840 7.222246 1.388922 1.388649 4.734513 0.000000 6.618588 10.363732 2.387675 2.363931 1.363868 1.364972 2.343253 5.735844 5.601920 7.744199 4.483082 4.802075 3.726721 5.899256 6.786938 6.650031 1.539329 8.115224 7.997735 7.072391 8.629953 0.000000 6.677683 7.291589 6.869007 6.803501 8.233584 6.812365 4.873609 2.097161 1.322490 1.360671 4.274410 3.500519 4.340232 4.503776 5.614901 4.085292 6.207352 6.273461 4.924429 2.101460 5.957015 6.902379 0.000000 2.616872 6.532607 2.539015 4.006862 5.016906 4.002312 2.606376 3.395876 4.182545 5.431481 1.090621 2.113180 2.115045 2.133981 2.669077 3.390851 3.062048 4.047014 4.560834 4.339406 4.800336 4.177751 5.282387 0.000000 3.170144 6.659098 4.646782 5.911867 6.603974 4.908679 3.875496 2.059661 3.305741 3.915545 2.170504 1.090031 3.490917 2.789780 3.181947 3.788245 4.795962 4.349769 4.815263 2.648671 5.029387 5.511530 4.135814 2.399549 0.000000 4.400517 7.840714 3.846835 4.755845 5.276091 3.491706 2.548965 2.072981 2.650765 4.209278 2.175477 1.089782 2.749736 3.470189 4.327543 4.293466 3.572182 5.610247 5.581019 3.282035 6.120330 4.046200 3.845275 2.462881 1.767818 0.000000 4.593404 6.648540 2.662311 2.537850 4.784228 4.594385 2.101338 4.120235 4.204303 5.773833 2.172880 3.510184 1.089979 2.740797 3.831648 3.072231 2.490534 4.854422 4.268585 5.133130 5.011204 4.000610 5.227927 2.484611 4.318600 3.761302 0.000000 5.239079 6.835734 3.799815 3.432121 5.436558 4.738770 2.025513 2.881286 2.569977 4.322543 2.197437 2.835054 1.086299 2.887104 4.266437 2.836266 3.139799 5.258451 4.160307 3.936366 5.192172 4.315684 3.564953 3.048203 3.860924 3.060955 1.775002 0.000000 4.910563 4.855742 5.297279 5.238713 7.401052 6.649096 4.027028 3.033796 3.127934 3.650275 2.746028 3.425706 2.661017 2.153609 3.374266 1.082636 5.036885 3.861977 2.125432 3.362493 3.362355 6.353300 3.461584 3.738180 4.105213 4.206728 2.881708 2.169217 0.000000 2.810431 2.865495 6.827824 8.053964 9.543660 8.709792 7.043234 5.811473 6.901739 6.547269 4.708482 5.390816 5.854074 3.426493 2.154169 3.861257 7.552172 1.081578 3.404194 5.579479 2.155708 8.853615 7.233301 4.734320 4.981987 6.376894 5.763976 6.279809 4.943528 0.000000 5.621944 2.878842 7.269625 7.337517 9.612805 8.942637 6.380120 4.885239 5.192169 4.704283 4.694551 5.367563 4.942473 3.423226 3.855704 2.152666 7.258642 3.403544 1.082268 4.580089 2.153971 8.665757 5.048999 5.504231 5.691971 6.332711 4.876409 4.593890 2.447609 4.300219 0.000000 4.553968 5.675640 6.815447 7.647123 8.824174 7.188742 5.612089 2.131782 3.236116 2.154647 3.734350 2.849204 4.820003 3.436923 3.784810 3.595284 6.770131 4.272277 4.099041 1.078933 4.401230 7.624728 3.159432 4.440922 2.554464 3.715897 5.599158 4.666272 3.868667 4.946063 4.676093 0.000000 7.435932 10.851611 3.334585 2.680064 2.014420 2.015066 2.629658 5.872998 5.490822 7.719595 4.993778 5.171312 4.050310 6.406401 7.433966 6.986518 2.188807 8.737653 8.352550 7.216150 9.123052 1.090296 6.732228 4.894732 5.989328 4.359693 4.406297 4.383727 6.530086 9.548400 8.919519 7.891825 0.000000 7.707018 7.976433 7.563288 7.222943 8.713368 7.399660 5.447378 3.138129 2.102806 2.154218 5.172766 4.488313 4.998403 5.411562 6.578735 4.836706 6.759524 7.182748 5.599563 3.143947 6.735639 7.383648 1.079545 6.194010 5.184842 4.717825 5.828964 4.087959 4.062843 8.167771 5.547556 4.173385 7.067183 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3110584 0.1214275 0.1032600 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= 1.10D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.90D-07 NBFU= 586 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 599 599 599 599 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68202534839 -2061.68202535 1 2.055416668347e+03 -9.489854182180e+03 3.060640129317e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10539 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 5308416000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.19D+02 5.35D+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= 4.96D+01 1.23D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.40D-01 6.43D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 1.87D-03 3.12D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 6.25D-06 2.07D-04. 101 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.28D-08 1.05D-05. 52 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.91D-11 3.57D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.35D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 666 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.598 6.417 242.430 16.120 -40.190 236.006 336.801 3.300 273.194 16.043 -53.066 279.692 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT85746S Mon Sep 13 17:34:30 2021 -1.66625048e-01 1.46759769e-01 -1.64309555e-01 3.05598296e+02 6.41731348e+00 2.42430057e+02 1.61203007e+01 -4.01902993e+01 2.36005897e+02 -16.7445 -6.5970 0.0012 0.0015 0.0023 1.9672 14.2156 24.8156 30.4852 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 11.7582 24.6905 30.1776 32.6176 41.6527 51.2136 72.3780 82.6503 101.1368 124.0155 150.8060 171.3787 177.2192 192.0771 214.5894 243.5364 246.4083 294.2366 324.3477 344.7173 374.3600 385.6561 398.6938 424.2604 444.2542 471.1540 487.6405 540.9619 550.9647 567.2549 581.5305 595.2366 653.4682 665.6125 688.7340 705.7666 728.4564 737.6496 779.2734 806.5638 828.6700 842.2005 877.8638 885.7280 890.3639 905.0018 947.9164 954.3624 974.3979 984.2762 1006.0600 1027.5714 1052.3649 1057.6575 1065.1213 1096.0088 1104.1644 1118.1749 1145.1139 1166.1093 1176.4242 1196.9849 1228.6701 1240.3582 1271.5533 1275.9866 1288.8510 1299.0151 1319.4789 1331.2030 1360.5463 1368.9127 1370.6819 1384.9302 1401.8256 1413.6550 1428.8058 1455.0032 1471.7254 1482.5462 1505.6979 1508.6448 1531.7455 1594.4028 1623.8536 3085.3553 3097.3866 3099.8130 3137.6771 3138.6548 3168.3594 3195.0935 3210.4999 3212.3742 3247.6013 3258.5083 9.5833 10.7472 14.1851 11.3347 10.8873 5.3035 10.3772 9.0289 6.9011 9.8812 10.0686 5.5199 7.3672 8.6454 10.5555 5.9870 8.9118 7.0525 5.2026 7.6770 3.0389 8.2417 8.7941 4.0789 3.9500 5.8017 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-0.000003038 -0.000000066 -0.000002408 0.000000282 -0.000001842 -0.000001103 0.000003975 -0.000000079 -0.000002840 0.000002617 0.000002644 0.000002651 0.000002723 0.000002087 -0.000000437 -0.000001987 -0.000000524 0.000000728 -0.000002819 -0.000003309 -0.000003842 -0.000000835 -0.000001580 0.000001360 0.000001435 -0.000003039 0.000002617 -0.000001158 0.000004768 0.000002305 0.000003119 0.000000594 0.000002263 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/CONF52/ #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 CONF52 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 2312.1599769075 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 -0.0420225305 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.399819 0.000000 4.678319 8.522278 0.000000 6.385890 9.140361 2.182049 0.000000 7.256695 11.164386 2.736694 2.718127 0.000000 6.248241 10.457916 2.778019 3.544247 2.202330 0.000000 5.220309 8.238758 2.258596 2.253842 3.516401 2.760111 0.000000 4.735291 6.627241 5.312551 5.829210 7.010098 5.441784 3.699887 0.000000 5.914149 7.374534 5.605114 5.620684 6.932323 5.505994 3.594566 1.360923 0.000000 6.287162 6.563990 7.401915 7.642293 9.051982 7.521192 5.647776 2.191651 2.257753 0.000000 3.122145 6.085384 3.185149 4.115732 5.495481 4.419346 2.440822 2.515356 3.233318 4.462779 0.000000 3.700604 6.773457 4.119982 5.065816 5.980922 4.390295 2.946206 1.457413 2.463265 3.611006 1.547069 0.000000 4.478034 6.820264 2.796033 2.888344 4.756535 4.098025 1.462862 3.145139 3.218305 4.931370 1.531234 2.564028 0.000000 2.760772 4.570067 4.314053 5.138361 6.826068 5.909746 3.795486 2.989563 3.827482 4.364170 1.515879 2.530019 2.524940 0.000000 1.767701 4.009740 4.924659 6.110863 7.581961 6.664009 4.910073 3.981899 5.031632 5.211472 2.554895 3.375333 3.766459 1.401651 0.000000 4.034710 4.017839 5.262057 5.586306 7.628521 6.832325 4.378499 3.223544 3.725828 3.963154 2.542362 3.357706 2.954738 1.401459 2.383760 0.000000 5.561082 8.930914 1.376101 1.379391 2.366817 2.364751 1.335163 4.962777 4.929337 6.960181 3.298820 4.019775 2.395910 4.580422 5.505273 5.280550 0.000000 2.695240 2.720563 6.192131 7.242462 8.883183 8.045974 6.173023 4.924155 5.933044 5.681023 3.845451 4.594270 4.912089 2.450958 1.391694 2.779697 6.774644 0.000000 4.539871 2.730379 6.466509 6.797145 8.922378 8.186508 5.750326 4.320500 4.853099 4.539448 3.834125 4.578191 4.308640 2.446844 2.773471 1.390827 6.588789 2.422151 0.000000 5.036545 6.105669 6.502340 7.070215 8.332830 6.736745 5.004654 1.345173 2.209049 1.325889 3.473368 2.526288 4.272369 3.413856 4.136105 3.393630 6.252200 4.759865 4.116614 0.000000 3.992069 1.761913 6.846952 7.521798 9.467236 8.702305 6.504600 5.045387 5.837399 5.368118 4.323512 5.069523 5.107531 2.808174 2.387850 2.390840 7.222246 1.388922 1.388649 4.734513 0.000000 6.618588 10.363732 2.387675 2.363931 1.363868 1.364972 2.343253 5.735844 5.601920 7.744199 4.483082 4.802075 3.726721 5.899256 6.786938 6.650031 1.539329 8.115224 7.997735 7.072391 8.629953 0.000000 6.677683 7.291589 6.869007 6.803501 8.233584 6.812365 4.873609 2.097161 1.322490 1.360671 4.274410 3.500519 4.340232 4.503776 5.614901 4.085292 6.207352 6.273461 4.924429 2.101460 5.957015 6.902379 0.000000 2.616872 6.532607 2.539015 4.006862 5.016906 4.002312 2.606376 3.395876 4.182545 5.431481 1.090621 2.113180 2.115045 2.133981 2.669077 3.390851 3.062048 4.047014 4.560834 4.339406 4.800336 4.177751 5.282387 0.000000 3.170144 6.659098 4.646782 5.911867 6.603974 4.908679 3.875496 2.059661 3.305741 3.915545 2.170504 1.090031 3.490917 2.789780 3.181947 3.788245 4.795962 4.349769 4.815263 2.648671 5.029387 5.511530 4.135814 2.399549 0.000000 4.400517 7.840714 3.846835 4.755845 5.276091 3.491706 2.548965 2.072981 2.650765 4.209278 2.175477 1.089782 2.749736 3.470189 4.327543 4.293466 3.572182 5.610247 5.581019 3.282035 6.120330 4.046200 3.845275 2.462881 1.767818 0.000000 4.593404 6.648540 2.662311 2.537850 4.784228 4.594385 2.101338 4.120235 4.204303 5.773833 2.172880 3.510184 1.089979 2.740797 3.831648 3.072231 2.490534 4.854422 4.268585 5.133130 5.011204 4.000610 5.227927 2.484611 4.318600 3.761302 0.000000 5.239079 6.835734 3.799815 3.432121 5.436558 4.738770 2.025513 2.881286 2.569977 4.322543 2.197437 2.835054 1.086299 2.887104 4.266437 2.836266 3.139799 5.258451 4.160307 3.936366 5.192172 4.315684 3.564953 3.048203 3.860924 3.060955 1.775002 0.000000 4.910563 4.855742 5.297279 5.238713 7.401052 6.649096 4.027028 3.033796 3.127934 3.650275 2.746028 3.425706 2.661017 2.153609 3.374266 1.082636 5.036885 3.861977 2.125432 3.362493 3.362355 6.353300 3.461584 3.738180 4.105213 4.206728 2.881708 2.169217 0.000000 2.810431 2.865495 6.827824 8.053964 9.543660 8.709792 7.043234 5.811473 6.901739 6.547269 4.708482 5.390816 5.854074 3.426493 2.154169 3.861257 7.552172 1.081578 3.404194 5.579479 2.155708 8.853615 7.233301 4.734320 4.981987 6.376894 5.763976 6.279809 4.943528 0.000000 5.621944 2.878842 7.269625 7.337517 9.612805 8.942637 6.380120 4.885239 5.192169 4.704283 4.694551 5.367563 4.942473 3.423226 3.855704 2.152666 7.258642 3.403544 1.082268 4.580089 2.153971 8.665757 5.048999 5.504231 5.691971 6.332711 4.876409 4.593890 2.447609 4.300219 0.000000 4.553968 5.675640 6.815447 7.647123 8.824174 7.188742 5.612089 2.131782 3.236116 2.154647 3.734350 2.849204 4.820003 3.436923 3.784810 3.595284 6.770131 4.272277 4.099041 1.078933 4.401230 7.624728 3.159432 4.440922 2.554464 3.715897 5.599158 4.666272 3.868667 4.946063 4.676093 0.000000 7.435932 10.851611 3.334585 2.680064 2.014420 2.015066 2.629658 5.872998 5.490822 7.719595 4.993778 5.171312 4.050310 6.406401 7.433966 6.986518 2.188807 8.737653 8.352550 7.216150 9.123052 1.090296 6.732228 4.894732 5.989328 4.359693 4.406297 4.383727 6.530086 9.548400 8.919519 7.891825 0.000000 7.707018 7.976433 7.563288 7.222943 8.713368 7.399660 5.447378 3.138129 2.102806 2.154218 5.172766 4.488313 4.998403 5.411562 6.578735 4.836706 6.759524 7.182748 5.599563 3.143947 6.735639 7.383648 1.079545 6.194010 5.184842 4.717825 5.828964 4.087959 4.062843 8.167771 5.547556 4.173385 7.067183 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3110584 0.1214275 0.1032600 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= 1.10D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.90D-07 NBFU= 586 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 599 599 599 599 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68202534802 -2061.68202535 1 2.055416668988e+03 -9.489854180221e+03 3.060640126718e+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. PT964S Mon Sep 13 17:35:07 2021 GINC-CIBELES2-307 PAULAPLA 13-Sep-2021 0 Wavefunction tetraconazole CONF52 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6820253 RMSD=5.741e-09 Dipole=-0.1807058,-0.0256993,0.2073294 Quadrupole=-11.1585513,-1.0533885,12.2119398,-7.9591196,7.4219114,2.0956763 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.8470431352 1.3743410412 -2.730051065 0 -4.9373632302 2.950469032 0.4232240457 0 3.2424559231 0.7622481003 -0.5418993372 0 3.82514529 0.6088814482 1.5553101567 0 5.7137253461 -0.3463358801 -0.1502806376 0 4.2817654986 -1.7663343904 -1.0353533557 0 2.3503940794 -0.8801950112 0.7261159881 0 -0.9910803621 -2.3676271916 0.1682080387 0 -0.553454193 -2.9085953578 1.3378012835 0 -2.7797325256 -3.2101885851 1.1138014158 0 0.2211103378 -0.2051964294 -0.2578260723 0 -0.0959794392 -1.6450294634 -0.7266100109 0 1.1005650301 -0.1691985034 0.995146705 0 -1.0445882036 0.6107689894 -0.0843387032 0 -1.6115626157 1.3429198668 -1.1365366198 0 -1.7449109419 0.6154466897 1.1295858059 0 3.4381439121 -0.1495159125 0.4700525275 0 -2.7941579512 2.0635017801 -0.9985431594 0 -2.9297143807 1.3228097828 1.3035893164 0 -2.3188689296 -2.5531287196 0.0584062276 0 -3.4388881339 2.0437402266 0.231512652 0 4.6005891438 -1.0911363324 0.1072780912 0 -1.6614204571 -3.4022880205 1.8647350437 0 0.8143448535 0.2323664269 -1.0616079547 0 -0.5788304111 -1.6129203755 -1.7033346556 0 0.8262892767 -2.2183847065 -0.817766828 0 1.3134862396 0.8581619464 1.2905247894 0 0.6655552987 -0.7016844553 1.8361411851 0 -1.3667304019 0.0451669748 1.9685500632 0 -3.1993716974 2.6222408219 -1.8312634756 0 -3.4457327474 1.3047820102 2.2547485811 0 -2.8894510163 -2.2024960664 -0.787519141 0 4.807177049 -1.7997636912 0.9097212017 0 -1.6608305125 -3.9180262145 2.8131188336 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/CONF52/ #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 CONF52 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 2312.1599769075 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 -0.0420225305 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.399819 0.000000 4.678319 8.522278 0.000000 6.385890 9.140361 2.182049 0.000000 7.256695 11.164386 2.736694 2.718127 0.000000 6.248241 10.457916 2.778019 3.544247 2.202330 0.000000 5.220309 8.238758 2.258596 2.253842 3.516401 2.760111 0.000000 4.735291 6.627241 5.312551 5.829210 7.010098 5.441784 3.699887 0.000000 5.914149 7.374534 5.605114 5.620684 6.932323 5.505994 3.594566 1.360923 0.000000 6.287162 6.563990 7.401915 7.642293 9.051982 7.521192 5.647776 2.191651 2.257753 0.000000 3.122145 6.085384 3.185149 4.115732 5.495481 4.419346 2.440822 2.515356 3.233318 4.462779 0.000000 3.700604 6.773457 4.119982 5.065816 5.980922 4.390295 2.946206 1.457413 2.463265 3.611006 1.547069 0.000000 4.478034 6.820264 2.796033 2.888344 4.756535 4.098025 1.462862 3.145139 3.218305 4.931370 1.531234 2.564028 0.000000 2.760772 4.570067 4.314053 5.138361 6.826068 5.909746 3.795486 2.989563 3.827482 4.364170 1.515879 2.530019 2.524940 0.000000 1.767701 4.009740 4.924659 6.110863 7.581961 6.664009 4.910073 3.981899 5.031632 5.211472 2.554895 3.375333 3.766459 1.401651 0.000000 4.034710 4.017839 5.262057 5.586306 7.628521 6.832325 4.378499 3.223544 3.725828 3.963154 2.542362 3.357706 2.954738 1.401459 2.383760 0.000000 5.561082 8.930914 1.376101 1.379391 2.366817 2.364751 1.335163 4.962777 4.929337 6.960181 3.298820 4.019775 2.395910 4.580422 5.505273 5.280550 0.000000 2.695240 2.720563 6.192131 7.242462 8.883183 8.045974 6.173023 4.924155 5.933044 5.681023 3.845451 4.594270 4.912089 2.450958 1.391694 2.779697 6.774644 0.000000 4.539871 2.730379 6.466509 6.797145 8.922378 8.186508 5.750326 4.320500 4.853099 4.539448 3.834125 4.578191 4.308640 2.446844 2.773471 1.390827 6.588789 2.422151 0.000000 5.036545 6.105669 6.502340 7.070215 8.332830 6.736745 5.004654 1.345173 2.209049 1.325889 3.473368 2.526288 4.272369 3.413856 4.136105 3.393630 6.252200 4.759865 4.116614 0.000000 3.992069 1.761913 6.846952 7.521798 9.467236 8.702305 6.504600 5.045387 5.837399 5.368118 4.323512 5.069523 5.107531 2.808174 2.387850 2.390840 7.222246 1.388922 1.388649 4.734513 0.000000 6.618588 10.363732 2.387675 2.363931 1.363868 1.364972 2.343253 5.735844 5.601920 7.744199 4.483082 4.802075 3.726721 5.899256 6.786938 6.650031 1.539329 8.115224 7.997735 7.072391 8.629953 0.000000 6.677683 7.291589 6.869007 6.803501 8.233584 6.812365 4.873609 2.097161 1.322490 1.360671 4.274410 3.500519 4.340232 4.503776 5.614901 4.085292 6.207352 6.273461 4.924429 2.101460 5.957015 6.902379 0.000000 2.616872 6.532607 2.539015 4.006862 5.016906 4.002312 2.606376 3.395876 4.182545 5.431481 1.090621 2.113180 2.115045 2.133981 2.669077 3.390851 3.062048 4.047014 4.560834 4.339406 4.800336 4.177751 5.282387 0.000000 3.170144 6.659098 4.646782 5.911867 6.603974 4.908679 3.875496 2.059661 3.305741 3.915545 2.170504 1.090031 3.490917 2.789780 3.181947 3.788245 4.795962 4.349769 4.815263 2.648671 5.029387 5.511530 4.135814 2.399549 0.000000 4.400517 7.840714 3.846835 4.755845 5.276091 3.491706 2.548965 2.072981 2.650765 4.209278 2.175477 1.089782 2.749736 3.470189 4.327543 4.293466 3.572182 5.610247 5.581019 3.282035 6.120330 4.046200 3.845275 2.462881 1.767818 0.000000 4.593404 6.648540 2.662311 2.537850 4.784228 4.594385 2.101338 4.120235 4.204303 5.773833 2.172880 3.510184 1.089979 2.740797 3.831648 3.072231 2.490534 4.854422 4.268585 5.133130 5.011204 4.000610 5.227927 2.484611 4.318600 3.761302 0.000000 5.239079 6.835734 3.799815 3.432121 5.436558 4.738770 2.025513 2.881286 2.569977 4.322543 2.197437 2.835054 1.086299 2.887104 4.266437 2.836266 3.139799 5.258451 4.160307 3.936366 5.192172 4.315684 3.564953 3.048203 3.860924 3.060955 1.775002 0.000000 4.910563 4.855742 5.297279 5.238713 7.401052 6.649096 4.027028 3.033796 3.127934 3.650275 2.746028 3.425706 2.661017 2.153609 3.374266 1.082636 5.036885 3.861977 2.125432 3.362493 3.362355 6.353300 3.461584 3.738180 4.105213 4.206728 2.881708 2.169217 0.000000 2.810431 2.865495 6.827824 8.053964 9.543660 8.709792 7.043234 5.811473 6.901739 6.547269 4.708482 5.390816 5.854074 3.426493 2.154169 3.861257 7.552172 1.081578 3.404194 5.579479 2.155708 8.853615 7.233301 4.734320 4.981987 6.376894 5.763976 6.279809 4.943528 0.000000 5.621944 2.878842 7.269625 7.337517 9.612805 8.942637 6.380120 4.885239 5.192169 4.704283 4.694551 5.367563 4.942473 3.423226 3.855704 2.152666 7.258642 3.403544 1.082268 4.580089 2.153971 8.665757 5.048999 5.504231 5.691971 6.332711 4.876409 4.593890 2.447609 4.300219 0.000000 4.553968 5.675640 6.815447 7.647123 8.824174 7.188742 5.612089 2.131782 3.236116 2.154647 3.734350 2.849204 4.820003 3.436923 3.784810 3.595284 6.770131 4.272277 4.099041 1.078933 4.401230 7.624728 3.159432 4.440922 2.554464 3.715897 5.599158 4.666272 3.868667 4.946063 4.676093 0.000000 7.435932 10.851611 3.334585 2.680064 2.014420 2.015066 2.629658 5.872998 5.490822 7.719595 4.993778 5.171312 4.050310 6.406401 7.433966 6.986518 2.188807 8.737653 8.352550 7.216150 9.123052 1.090296 6.732228 4.894732 5.989328 4.359693 4.406297 4.383727 6.530086 9.548400 8.919519 7.891825 0.000000 7.707018 7.976433 7.563288 7.222943 8.713368 7.399660 5.447378 3.138129 2.102806 2.154218 5.172766 4.488313 4.998403 5.411562 6.578735 4.836706 6.759524 7.182748 5.599563 3.143947 6.735639 7.383648 1.079545 6.194010 5.184842 4.717825 5.828964 4.087959 4.062843 8.167771 5.547556 4.173385 7.067183 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3110584 0.1214275 0.1032600 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= 1.10D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.90D-07 NBFU= 586 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 599 599 599 599 599 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68202534802 -2061.68202535 1 2.055416668988e+03 -9.489854180221e+03 3.060640126718e+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 5.0020 247.87 0.0079 0.000 92 96 -0.10060 93 96 0.39290 94 95 0.57602 -2061.49820494 2 Singlet-A 5.5151 224.81 0.1338 0.000 93 95 -0.31242 94 96 0.62294 3 Singlet-A 5.6973 217.62 0.0002 0.000 94 97 0.35588 94 98 0.59493 4 Singlet-A 5.8304 212.65 0.0701 0.000 92 95 0.57169 92 96 -0.20236 93 95 0.33959 5 Singlet-A 5.8740 211.07 0.0253 0.000 92 95 0.19788 92 96 0.58710 93 96 0.31168 94 95 -0.11547 6 Singlet-A 6.0029 206.54 0.0882 0.000 92 95 -0.14109 92 96 -0.12111 93 96 0.18001 93 97 -0.16579 93 98 -0.29708 94 95 -0.14040 94 97 0.43906 94 98 -0.27902 7 Singlet-A 6.0229 205.85 0.0109 0.000 92 98 -0.11963 93 97 0.29703 93 98 0.48582 94 97 0.31023 94 98 -0.16528 8 Singlet-A 6.1281 202.32 0.4162 0.000 92 96 -0.28259 93 95 -0.26524 93 96 0.38883 94 95 -0.31309 94 96 -0.15522 94 97 -0.17055 9 Singlet-A 6.1364 202.05 0.4904 0.000 92 95 -0.31379 93 95 0.43390 93 96 0.20411 94 95 -0.12515 94 96 0.24662 94 97 -0.20276 94 98 0.13299 10 Singlet-A 6.3007 196.78 0.0037 0.000 91 95 -0.23095 91 96 0.26538 91 97 0.51055 91 98 -0.29132 PT40735.700S Mon Sep 13 17:57:58 2021 GINC-CIBELES2-307 PAULAPLA 13-Sep-2021 0 Electronic spectrum tetraconazole CONF52 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6820253 RMSD=5.024e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.8470431352 1.3743410412 -2.730051065 0 -4.9373632302 2.950469032 0.4232240457 0 3.2424559231 0.7622481003 -0.5418993372 0 3.82514529 0.6088814482 1.5553101567 0 5.7137253461 -0.3463358801 -0.1502806376 0 4.2817654986 -1.7663343904 -1.0353533557 0 2.3503940794 -0.8801950112 0.7261159881 0 -0.9910803621 -2.3676271916 0.1682080387 0 -0.553454193 -2.9085953578 1.3378012835 0 -2.7797325256 -3.2101885851 1.1138014158 0 0.2211103378 -0.2051964294 -0.2578260723 0 -0.0959794392 -1.6450294634 -0.7266100109 0 1.1005650301 -0.1691985034 0.995146705 0 -1.0445882036 0.6107689894 -0.0843387032 0 -1.6115626157 1.3429198668 -1.1365366198 0 -1.7449109419 0.6154466897 1.1295858059 0 3.4381439121 -0.1495159125 0.4700525275 0 -2.7941579512 2.0635017801 -0.9985431594 0 -2.9297143807 1.3228097828 1.3035893164 0 -2.3188689296 -2.5531287196 0.0584062276 0 -3.4388881339 2.0437402266 0.231512652 0 4.6005891438 -1.0911363324 0.1072780912 0 -1.6614204571 -3.4022880205 1.8647350437 0 0.8143448535 0.2323664269 -1.0616079547 0 -0.5788304111 -1.6129203755 -1.7033346556 0 0.8262892767 -2.2183847065 -0.817766828 0 1.3134862396 0.8581619464 1.2905247894 0 0.6655552987 -0.7016844553 1.8361411851 0 -1.3667304019 0.0451669748 1.9685500632 0 -3.1993716974 2.6222408219 -1.8312634756 0 -3.4457327474 1.3047820102 2.2547485811 0 -2.8894510163 -2.2024960664 -0.787519141 0 4.807177049 -1.7997636912 0.9097212017 0 -1.6608305125 -3.9180262145 2.8131188336 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/CONF52/ #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 CONF52 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 2312.1599769075 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 -0.0420225305 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.399819 0.000000 4.678319 8.522278 0.000000 6.385890 9.140361 2.182049 0.000000 7.256695 11.164386 2.736694 2.718127 0.000000 6.248241 10.457916 2.778019 3.544247 2.202330 0.000000 5.220309 8.238758 2.258596 2.253842 3.516401 2.760111 0.000000 4.735291 6.627241 5.312551 5.829210 7.010098 5.441784 3.699887 0.000000 5.914149 7.374534 5.605114 5.620684 6.932323 5.505994 3.594566 1.360923 0.000000 6.287162 6.563990 7.401915 7.642293 9.051982 7.521192 5.647776 2.191651 2.257753 0.000000 3.122145 6.085384 3.185149 4.115732 5.495481 4.419346 2.440822 2.515356 3.233318 4.462779 0.000000 3.700604 6.773457 4.119982 5.065816 5.980922 4.390295 2.946206 1.457413 2.463265 3.611006 1.547069 0.000000 4.478034 6.820264 2.796033 2.888344 4.756535 4.098025 1.462862 3.145139 3.218305 4.931370 1.531234 2.564028 0.000000 2.760772 4.570067 4.314053 5.138361 6.826068 5.909746 3.795486 2.989563 3.827482 4.364170 1.515879 2.530019 2.524940 0.000000 1.767701 4.009740 4.924659 6.110863 7.581961 6.664009 4.910073 3.981899 5.031632 5.211472 2.554895 3.375333 3.766459 1.401651 0.000000 4.034710 4.017839 5.262057 5.586306 7.628521 6.832325 4.378499 3.223544 3.725828 3.963154 2.542362 3.357706 2.954738 1.401459 2.383760 0.000000 5.561082 8.930914 1.376101 1.379391 2.366817 2.364751 1.335163 4.962777 4.929337 6.960181 3.298820 4.019775 2.395910 4.580422 5.505273 5.280550 0.000000 2.695240 2.720563 6.192131 7.242462 8.883183 8.045974 6.173023 4.924155 5.933044 5.681023 3.845451 4.594270 4.912089 2.450958 1.391694 2.779697 6.774644 0.000000 4.539871 2.730379 6.466509 6.797145 8.922378 8.186508 5.750326 4.320500 4.853099 4.539448 3.834125 4.578191 4.308640 2.446844 2.773471 1.390827 6.588789 2.422151 0.000000 5.036545 6.105669 6.502340 7.070215 8.332830 6.736745 5.004654 1.345173 2.209049 1.325889 3.473368 2.526288 4.272369 3.413856 4.136105 3.393630 6.252200 4.759865 4.116614 0.000000 3.992069 1.761913 6.846952 7.521798 9.467236 8.702305 6.504600 5.045387 5.837399 5.368118 4.323512 5.069523 5.107531 2.808174 2.387850 2.390840 7.222246 1.388922 1.388649 4.734513 0.000000 6.618588 10.363732 2.387675 2.363931 1.363868 1.364972 2.343253 5.735844 5.601920 7.744199 4.483082 4.802075 3.726721 5.899256 6.786938 6.650031 1.539329 8.115224 7.997735 7.072391 8.629953 0.000000 6.677683 7.291589 6.869007 6.803501 8.233584 6.812365 4.873609 2.097161 1.322490 1.360671 4.274410 3.500519 4.340232 4.503776 5.614901 4.085292 6.207352 6.273461 4.924429 2.101460 5.957015 6.902379 0.000000 2.616872 6.532607 2.539015 4.006862 5.016906 4.002312 2.606376 3.395876 4.182545 5.431481 1.090621 2.113180 2.115045 2.133981 2.669077 3.390851 3.062048 4.047014 4.560834 4.339406 4.800336 4.177751 5.282387 0.000000 3.170144 6.659098 4.646782 5.911867 6.603974 4.908679 3.875496 2.059661 3.305741 3.915545 2.170504 1.090031 3.490917 2.789780 3.181947 3.788245 4.795962 4.349769 4.815263 2.648671 5.029387 5.511530 4.135814 2.399549 0.000000 4.400517 7.840714 3.846835 4.755845 5.276091 3.491706 2.548965 2.072981 2.650765 4.209278 2.175477 1.089782 2.749736 3.470189 4.327543 4.293466 3.572182 5.610247 5.581019 3.282035 6.120330 4.046200 3.845275 2.462881 1.767818 0.000000 4.593404 6.648540 2.662311 2.537850 4.784228 4.594385 2.101338 4.120235 4.204303 5.773833 2.172880 3.510184 1.089979 2.740797 3.831648 3.072231 2.490534 4.854422 4.268585 5.133130 5.011204 4.000610 5.227927 2.484611 4.318600 3.761302 0.000000 5.239079 6.835734 3.799815 3.432121 5.436558 4.738770 2.025513 2.881286 2.569977 4.322543 2.197437 2.835054 1.086299 2.887104 4.266437 2.836266 3.139799 5.258451 4.160307 3.936366 5.192172 4.315684 3.564953 3.048203 3.860924 3.060955 1.775002 0.000000 4.910563 4.855742 5.297279 5.238713 7.401052 6.649096 4.027028 3.033796 3.127934 3.650275 2.746028 3.425706 2.661017 2.153609 3.374266 1.082636 5.036885 3.861977 2.125432 3.362493 3.362355 6.353300 3.461584 3.738180 4.105213 4.206728 2.881708 2.169217 0.000000 2.810431 2.865495 6.827824 8.053964 9.543660 8.709792 7.043234 5.811473 6.901739 6.547269 4.708482 5.390816 5.854074 3.426493 2.154169 3.861257 7.552172 1.081578 3.404194 5.579479 2.155708 8.853615 7.233301 4.734320 4.981987 6.376894 5.763976 6.279809 4.943528 0.000000 5.621944 2.878842 7.269625 7.337517 9.612805 8.942637 6.380120 4.885239 5.192169 4.704283 4.694551 5.367563 4.942473 3.423226 3.855704 2.152666 7.258642 3.403544 1.082268 4.580089 2.153971 8.665757 5.048999 5.504231 5.691971 6.332711 4.876409 4.593890 2.447609 4.300219 0.000000 4.553968 5.675640 6.815447 7.647123 8.824174 7.188742 5.612089 2.131782 3.236116 2.154647 3.734350 2.849204 4.820003 3.436923 3.784810 3.595284 6.770131 4.272277 4.099041 1.078933 4.401230 7.624728 3.159432 4.440922 2.554464 3.715897 5.599158 4.666272 3.868667 4.946063 4.676093 0.000000 7.435932 10.851611 3.334585 2.680064 2.014420 2.015066 2.629658 5.872998 5.490822 7.719595 4.993778 5.171312 4.050310 6.406401 7.433966 6.986518 2.188807 8.737653 8.352550 7.216150 9.123052 1.090296 6.732228 4.894732 5.989328 4.359693 4.406297 4.383727 6.530086 9.548400 8.919519 7.891825 0.000000 7.707018 7.976433 7.563288 7.222943 8.713368 7.399660 5.447378 3.138129 2.102806 2.154218 5.172766 4.488313 4.998403 5.411562 6.578735 4.836706 6.759524 7.182748 5.599563 3.143947 6.735639 7.383648 1.079545 6.194010 5.184842 4.717825 5.828964 4.087959 4.062843 8.167771 5.547556 4.173385 7.067183 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3110584 0.1214275 0.1032600 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= 1.18D-06 NBF= 1012 NBsUse= 1008 1.00D-06 EigRej= 9.96D-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= 1119 1119 1119 1119 1119 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68511265794 -2061.76587303363 -0.080760375688 -2061.76576270588 0.000110327747 -2061.76663127094 -0.000868565055 -2061.76668989562 -0.000058624689 -2061.76669314289 -0.000003247267 -2061.76669388241 -0.000000739516 -2061.76669393081 -0.000000048403 -2061.76669393753 -0.000000006717 -2061.76669393799 -0.000000000459 -2061.76669393809 -0.000000000099 -2061.76669393806 0.000000000026 -2061.76669394 12 2.054995416609e+03 -9.490109545099e+03 3.061232075384e+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. PT36032.700S Mon Sep 13 18:18:12 2021 GINC-CIBELES2-307 PAULAPLA 13-Sep-2021 0 Single Point tetraconazole CONF52 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7666939 RMSD=4.368e-09 Dipole=-0.146286,-0.0184652,0.1786168 Quadrupole=-10.9748949,-0.9715838,11.9464787,-7.5685085,7.1945019,2.1404115 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.8470431352 1.3743410412 -2.730051065 0 -4.9373632302 2.950469032 0.4232240457 0 3.2424559231 0.7622481003 -0.5418993372 0 3.82514529 0.6088814482 1.5553101567 0 5.7137253461 -0.3463358801 -0.1502806376 0 4.2817654986 -1.7663343904 -1.0353533557 0 2.3503940794 -0.8801950112 0.7261159881 0 -0.9910803621 -2.3676271916 0.1682080387 0 -0.553454193 -2.9085953578 1.3378012835 0 -2.7797325256 -3.2101885851 1.1138014158 0 0.2211103378 -0.2051964294 -0.2578260723 0 -0.0959794392 -1.6450294634 -0.7266100109 0 1.1005650301 -0.1691985034 0.995146705 0 -1.0445882036 0.6107689894 -0.0843387032 0 -1.6115626157 1.3429198668 -1.1365366198 0 -1.7449109419 0.6154466897 1.1295858059 0 3.4381439121 -0.1495159125 0.4700525275 0 -2.7941579512 2.0635017801 -0.9985431594 0 -2.9297143807 1.3228097828 1.3035893164 0 -2.3188689296 -2.5531287196 0.0584062276 0 -3.4388881339 2.0437402266 0.231512652 0 4.6005891438 -1.0911363324 0.1072780912 0 -1.6614204571 -3.4022880205 1.8647350437 0 0.8143448535 0.2323664269 -1.0616079547 0 -0.5788304111 -1.6129203755 -1.7033346556 0 0.8262892767 -2.2183847065 -0.817766828 0 1.3134862396 0.8581619464 1.2905247894 0 0.6655552987 -0.7016844553 1.8361411851 0 -1.3667304019 0.0451669748 1.9685500632 0 -3.1993716974 2.6222408219 -1.8312634756 0 -3.4457327474 1.3047820102 2.2547485811 0 -2.8894510163 -2.2024960664 -0.787519141 0 4.807177049 -1.7997636912 0.9097212017 0 -1.6608305125 -3.9180262145 2.8131188336